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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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/ddd-0f045201/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ddd-0f045201/inputs/seq.fa: 1
curr_seq: _GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAUGAACUUAAGAUCGCGCUUUAUGGUUAUGAAACAGAGGAGACAUAACAUGAAAGCGCGAAACAGAACAAGAAUAAGUGCAAAUGCUUGUUCUAUCGUCUUGAAACAGAGGAGACAAGACAUGAGAACAAGCAACCUGGCGGCAGCGCAAAAG
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 156 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: 785
n_atoms_counter: 785
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _...............(((((((((...((((((............))))))...))))))))).......................((((((((((...((((((............))))))...))))))))))...................._
nucl1: 32, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 31, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 30, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 29, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 28, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 27, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 23, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 22, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 21, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 20, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 19, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 18, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 17, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 16, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 15, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 104, chain1: 0, <---> nucl2: 117, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 117
nucl1: 103, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 102, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 101, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 100, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 99, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 95, chain1: 0, <---> nucl2: 126, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 126
nucl1: 94, chain1: 0, <---> nucl2: 127, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 127
nucl1: 93, chain1: 0, <---> nucl2: 128, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 128
nucl1: 92, chain1: 0, <---> nucl2: 129, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 129
nucl1: 91, chain1: 0, <---> nucl2: 130, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 130
nucl1: 90, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 89, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 88, chain1: 0, <---> nucl2: 133, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 133
nucl1: 87, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 86, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 135
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 156.000000 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: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (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: 1
Temperature: 0.950000
Total energy: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (S_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: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (S_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: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (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: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (S_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: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (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: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (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: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (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: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (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: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 2929.352851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2929.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.041534 (E_RNA)
where:
Base-Base interactions energy: -22.754
where: short stacking energy: -22.754
Base-Backbone interact. energy: -0.000
local terms energy: -607.287206
where:
bonds (distance) C4'-P energy: -151.566
bonds (distance) P-C4' energy: -140.460
flat angles C4'-P-C4' energy: -114.539
flat angles P-C4'-P energy: -131.020
tors. eta vs tors. theta energy: -69.701
Dist. restrs. and SS energy: 3559.394 (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: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -1119.856865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.856865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.161531 (E_RNA)
where:
Base-Base interactions energy: -702.526
where: short stacking energy: -343.016
Base-Backbone interact. energy: -0.840
local terms energy: -432.796221
where:
bonds (distance) C4'-P energy: -98.727
bonds (distance) P-C4' energy: -103.102
flat angles C4'-P-C4' energy: -83.301
flat angles P-C4'-P energy: -61.876
tors. eta vs tors. theta energy: -85.790
Dist. restrs. and SS energy: 16.305 (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: 2
Temperature: 0.950000
Total energy: -961.310588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.310588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.916095 (E_RNA)
where:
Base-Base interactions energy: -563.701
where: short stacking energy: -268.885
Base-Backbone interact. energy: -1.829
local terms energy: -407.386080
where:
bonds (distance) C4'-P energy: -89.541
bonds (distance) P-C4' energy: -89.267
flat angles C4'-P-C4' energy: -98.662
flat angles P-C4'-P energy: -65.320
tors. eta vs tors. theta energy: -64.595
Dist. restrs. and SS energy: 11.606 (S_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: -942.128664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.128664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.528912 (E_RNA)
where:
Base-Base interactions energy: -557.568
where: short stacking energy: -272.604
Base-Backbone interact. energy: 4.120
local terms energy: -392.081221
where:
bonds (distance) C4'-P energy: -88.208
bonds (distance) P-C4' energy: -92.846
flat angles C4'-P-C4' energy: -84.011
flat angles P-C4'-P energy: -62.722
tors. eta vs tors. theta energy: -64.294
Dist. restrs. and SS energy: 3.400 (S_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: -928.699473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.699473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.021016 (E_RNA)
where:
Base-Base interactions energy: -558.115
where: short stacking energy: -261.972
Base-Backbone interact. energy: -1.060
local terms energy: -375.845389
where:
bonds (distance) C4'-P energy: -92.265
bonds (distance) P-C4' energy: -94.501
flat angles C4'-P-C4' energy: -93.842
flat angles P-C4'-P energy: -42.769
tors. eta vs tors. theta energy: -52.469
Dist. restrs. and SS energy: 6.322 (S_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: -886.199076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.199076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.634589 (E_RNA)
where:
Base-Base interactions energy: -512.398
where: short stacking energy: -267.331
Base-Backbone interact. energy: -1.008
local terms energy: -390.228695
where:
bonds (distance) C4'-P energy: -83.189
bonds (distance) P-C4' energy: -99.065
flat angles C4'-P-C4' energy: -89.943
flat angles P-C4'-P energy: -57.003
tors. eta vs tors. theta energy: -61.027
Dist. restrs. and SS energy: 17.436 (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: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -772.584175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.584175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.948330 (E_RNA)
where:
Base-Base interactions energy: -461.359
where: short stacking energy: -206.263
Base-Backbone interact. energy: -0.585
local terms energy: -326.004474
where:
bonds (distance) C4'-P energy: -74.787
bonds (distance) P-C4' energy: -83.236
flat angles C4'-P-C4' energy: -91.436
flat angles P-C4'-P energy: -49.033
tors. eta vs tors. theta energy: -27.512
Dist. restrs. and SS energy: 15.364 (S_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: -804.578843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.578843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.639501 (E_RNA)
where:
Base-Base interactions energy: -466.317
where: short stacking energy: -208.256
Base-Backbone interact. energy: -2.272
local terms energy: -346.050210
where:
bonds (distance) C4'-P energy: -81.359
bonds (distance) P-C4' energy: -97.463
flat angles C4'-P-C4' energy: -82.576
flat angles P-C4'-P energy: -53.075
tors. eta vs tors. theta energy: -31.578
Dist. restrs. and SS energy: 10.061 (S_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: -822.446500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.446500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.482300 (E_RNA)
where:
Base-Base interactions energy: -527.058
where: short stacking energy: -243.709
Base-Backbone interact. energy: 2.782
local terms energy: -309.206714
where:
bonds (distance) C4'-P energy: -68.009
bonds (distance) P-C4' energy: -82.728
flat angles C4'-P-C4' energy: -62.673
flat angles P-C4'-P energy: -33.102
tors. eta vs tors. theta energy: -62.695
Dist. restrs. and SS energy: 11.036 (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: 2
Temperature: 1.300000
Total energy: -617.237015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.237015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.843563 (E_RNA)
where:
Base-Base interactions energy: -348.779
where: short stacking energy: -166.322
Base-Backbone interact. energy: -1.939
local terms energy: -288.126208
where:
bonds (distance) C4'-P energy: -73.198
bonds (distance) P-C4' energy: -82.050
flat angles C4'-P-C4' energy: -57.518
flat angles P-C4'-P energy: -41.109
tors. eta vs tors. theta energy: -34.252
Dist. restrs. and SS energy: 21.607 (S_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: -759.528196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.528196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.918302 (E_RNA)
where:
Base-Base interactions energy: -457.171
where: short stacking energy: -202.059
Base-Backbone interact. energy: -1.380
local terms energy: -313.367086
where:
bonds (distance) C4'-P energy: -86.996
bonds (distance) P-C4' energy: -76.316
flat angles C4'-P-C4' energy: -76.169
flat angles P-C4'-P energy: -42.693
tors. eta vs tors. theta energy: -31.192
Dist. restrs. and SS energy: 12.390 (S_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: -1222.055405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.055405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.692907 (E_RNA)
where:
Base-Base interactions energy: -787.072
where: short stacking energy: -381.266
Base-Backbone interact. energy: -0.604
local terms energy: -448.016855
where:
bonds (distance) C4'-P energy: -83.547
bonds (distance) P-C4' energy: -111.329
flat angles C4'-P-C4' energy: -98.476
flat angles P-C4'-P energy: -68.343
tors. eta vs tors. theta energy: -86.322
Dist. restrs. and SS energy: 13.638 (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: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -1037.578931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.578931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.985274 (E_RNA)
where:
Base-Base interactions energy: -644.363
where: short stacking energy: -311.679
Base-Backbone interact. energy: -1.091
local terms energy: -403.530748
where:
bonds (distance) C4'-P energy: -100.880
bonds (distance) P-C4' energy: -94.894
flat angles C4'-P-C4' energy: -88.917
flat angles P-C4'-P energy: -53.508
tors. eta vs tors. theta energy: -65.333
Dist. restrs. and SS energy: 11.406 (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: 3
Temperature: 1.000000
Total energy: -1047.722588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.722588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.105770 (E_RNA)
where:
Base-Base interactions energy: -665.909
where: short stacking energy: -305.462
Base-Backbone interact. energy: 1.096
local terms energy: -387.292712
where:
bonds (distance) C4'-P energy: -78.977
bonds (distance) P-C4' energy: -94.409
flat angles C4'-P-C4' energy: -88.885
flat angles P-C4'-P energy: -49.434
tors. eta vs tors. theta energy: -75.588
Dist. restrs. and SS energy: 4.383 (S_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: 3
Temperature: 1.050000
Total energy: -1041.158246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.158246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.062926 (E_RNA)
where:
Base-Base interactions energy: -642.130
where: short stacking energy: -307.710
Base-Backbone interact. energy: -1.344
local terms energy: -410.588838
where:
bonds (distance) C4'-P energy: -92.785
bonds (distance) P-C4' energy: -95.936
flat angles C4'-P-C4' energy: -95.076
flat angles P-C4'-P energy: -47.401
tors. eta vs tors. theta energy: -79.390
Dist. restrs. and SS energy: 12.905 (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: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -936.672904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.672904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.547519 (E_RNA)
where:
Base-Base interactions energy: -586.575
where: short stacking energy: -275.123
Base-Backbone interact. energy: 0.614
local terms energy: -363.586793
where:
bonds (distance) C4'-P energy: -82.116
bonds (distance) P-C4' energy: -89.996
flat angles C4'-P-C4' energy: -83.890
flat angles P-C4'-P energy: -50.264
tors. eta vs tors. theta energy: -57.320
Dist. restrs. and SS energy: 12.875 (S_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: 3
Temperature: 1.150000
Total energy: -911.424013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.424013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.535251 (E_RNA)
where:
Base-Base interactions energy: -574.822
where: short stacking energy: -273.348
Base-Backbone interact. energy: -0.329
local terms energy: -346.384390
where:
bonds (distance) C4'-P energy: -87.386
bonds (distance) P-C4' energy: -66.687
flat angles C4'-P-C4' energy: -86.661
flat angles P-C4'-P energy: -38.785
tors. eta vs tors. theta energy: -66.866
Dist. restrs. and SS energy: 10.111 (S_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: 3
Temperature: 1.200000
Total energy: -843.015684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.015684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.439465 (E_RNA)
where:
Base-Base interactions energy: -527.993
where: short stacking energy: -240.278
Base-Backbone interact. energy: 0.056
local terms energy: -328.501626
where:
bonds (distance) C4'-P energy: -87.365
bonds (distance) P-C4' energy: -77.632
flat angles C4'-P-C4' energy: -70.434
flat angles P-C4'-P energy: -49.065
tors. eta vs tors. theta energy: -44.006
Dist. restrs. and SS energy: 13.424 (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: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -913.573518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.573518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.864867 (E_RNA)
where:
Base-Base interactions energy: -570.807
where: short stacking energy: -236.286
Base-Backbone interact. energy: -1.819
local terms energy: -346.238902
where:
bonds (distance) C4'-P energy: -73.603
bonds (distance) P-C4' energy: -88.076
flat angles C4'-P-C4' energy: -86.160
flat angles P-C4'-P energy: -55.384
tors. eta vs tors. theta energy: -43.016
Dist. restrs. and SS energy: 5.291 (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: 3
Temperature: 1.300000
Total energy: -735.514287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.514287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.528239 (E_RNA)
where:
Base-Base interactions energy: -439.144
where: short stacking energy: -204.263
Base-Backbone interact. energy: -1.523
local terms energy: -316.861073
where:
bonds (distance) C4'-P energy: -86.494
bonds (distance) P-C4' energy: -85.963
flat angles C4'-P-C4' energy: -68.900
flat angles P-C4'-P energy: -39.953
tors. eta vs tors. theta energy: -35.551
Dist. restrs. and SS energy: 22.014 (S_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: -805.884362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.884362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.627598 (E_RNA)
where:
Base-Base interactions energy: -510.602
where: short stacking energy: -224.687
Base-Backbone interact. energy: -0.306
local terms energy: -310.719523
where:
bonds (distance) C4'-P energy: -58.320
bonds (distance) P-C4' energy: -91.449
flat angles C4'-P-C4' energy: -66.121
flat angles P-C4'-P energy: -54.434
tors. eta vs tors. theta energy: -40.395
Dist. restrs. and SS energy: 15.743 (S_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: 4
Temperature: 0.900000
Total energy: -1261.705770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.705770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.758977 (E_RNA)
where:
Base-Base interactions energy: -792.115
where: short stacking energy: -369.741
Base-Backbone interact. energy: -1.096
local terms energy: -477.547510
where:
bonds (distance) C4'-P energy: -103.526
bonds (distance) P-C4' energy: -98.513
flat angles C4'-P-C4' energy: -105.989
flat angles P-C4'-P energy: -73.912
tors. eta vs tors. theta energy: -95.607
Dist. restrs. and SS energy: 9.053 (S_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: 4
Temperature: 0.950000
Total energy: -1131.512789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.512789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.546366 (E_RNA)
where:
Base-Base interactions energy: -695.422
where: short stacking energy: -365.783
Base-Backbone interact. energy: -1.390
local terms energy: -445.733901
where:
bonds (distance) C4'-P energy: -92.880
bonds (distance) P-C4' energy: -93.837
flat angles C4'-P-C4' energy: -94.345
flat angles P-C4'-P energy: -60.537
tors. eta vs tors. theta energy: -104.134
Dist. restrs. and SS energy: 11.034 (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: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -1137.675676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.675676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.345263 (E_RNA)
where:
Base-Base interactions energy: -734.509
where: short stacking energy: -349.264
Base-Backbone interact. energy: 0.022
local terms energy: -405.858162
where:
bonds (distance) C4'-P energy: -97.473
bonds (distance) P-C4' energy: -87.935
flat angles C4'-P-C4' energy: -70.884
flat angles P-C4'-P energy: -67.363
tors. eta vs tors. theta energy: -82.204
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: 4, replica: 4
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -1062.369541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.369541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.783631 (E_RNA)
where:
Base-Base interactions energy: -681.243
where: short stacking energy: -292.058
Base-Backbone interact. energy: -0.435
local terms energy: -385.105466
where:
bonds (distance) C4'-P energy: -94.926
bonds (distance) P-C4' energy: -91.822
flat angles C4'-P-C4' energy: -80.540
flat angles P-C4'-P energy: -57.856
tors. eta vs tors. theta energy: -59.962
Dist. restrs. and SS energy: 4.414 (S_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: 4
Temperature: 1.100000
Total energy: -1001.618764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.618764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.763744 (E_RNA)
where:
Base-Base interactions energy: -644.486
where: short stacking energy: -301.994
Base-Backbone interact. energy: -1.085
local terms energy: -361.192544
where:
bonds (distance) C4'-P energy: -70.161
bonds (distance) P-C4' energy: -91.093
flat angles C4'-P-C4' energy: -88.542
flat angles P-C4'-P energy: -52.118
tors. eta vs tors. theta energy: -59.278
Dist. restrs. and SS energy: 5.145 (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: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -965.218858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.218858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.125440 (E_RNA)
where:
Base-Base interactions energy: -620.031
where: short stacking energy: -286.771
Base-Backbone interact. energy: -0.857
local terms energy: -355.236610
where:
bonds (distance) C4'-P energy: -75.974
bonds (distance) P-C4' energy: -82.700
flat angles C4'-P-C4' energy: -97.942
flat angles P-C4'-P energy: -42.541
tors. eta vs tors. theta energy: -56.080
Dist. restrs. and SS energy: 10.907 (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: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -973.767147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.767147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.633294 (E_RNA)
where:
Base-Base interactions energy: -626.205
where: short stacking energy: -285.873
Base-Backbone interact. energy: -2.141
local terms energy: -348.287940
where:
bonds (distance) C4'-P energy: -76.505
bonds (distance) P-C4' energy: -70.957
flat angles C4'-P-C4' energy: -84.482
flat angles P-C4'-P energy: -52.994
tors. eta vs tors. theta energy: -63.350
Dist. restrs. and SS energy: 2.866 (S_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: 4
Temperature: 1.250000
Total energy: -832.646896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.646896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.073764 (E_RNA)
where:
Base-Base interactions energy: -518.043
where: short stacking energy: -227.475
Base-Backbone interact. energy: -1.260
local terms energy: -328.770756
where:
bonds (distance) C4'-P energy: -68.211
bonds (distance) P-C4' energy: -87.617
flat angles C4'-P-C4' energy: -86.833
flat angles P-C4'-P energy: -36.621
tors. eta vs tors. theta energy: -49.488
Dist. restrs. and SS energy: 15.427 (S_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: -890.240618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.240618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.806732 (E_RNA)
where:
Base-Base interactions energy: -580.669
where: short stacking energy: -267.363
Base-Backbone interact. energy: -1.157
local terms energy: -310.981028
where:
bonds (distance) C4'-P energy: -77.734
bonds (distance) P-C4' energy: -71.144
flat angles C4'-P-C4' energy: -66.520
flat angles P-C4'-P energy: -47.839
tors. eta vs tors. theta energy: -47.744
Dist. restrs. and SS energy: 2.566 (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: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -749.138682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.138682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.894621 (E_RNA)
where:
Base-Base interactions energy: -482.376
where: short stacking energy: -221.154
Base-Backbone interact. energy: -1.268
local terms energy: -283.249715
where:
bonds (distance) C4'-P energy: -61.989
bonds (distance) P-C4' energy: -80.784
flat angles C4'-P-C4' energy: -59.764
flat angles P-C4'-P energy: -42.859
tors. eta vs tors. theta energy: -37.854
Dist. restrs. and SS energy: 17.756 (S_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: 5
Temperature: 0.900000
Total energy: -1285.871683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.871683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.790455 (E_RNA)
where:
Base-Base interactions energy: -823.447
where: short stacking energy: -404.826
Base-Backbone interact. energy: -2.177
local terms energy: -473.165672
where:
bonds (distance) C4'-P energy: -99.012
bonds (distance) P-C4' energy: -95.687
flat angles C4'-P-C4' energy: -109.705
flat angles P-C4'-P energy: -70.748
tors. eta vs tors. theta energy: -98.013
Dist. restrs. and SS energy: 12.919 (S_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: 5
Temperature: 0.950000
Total energy: -1160.080119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.080119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.485645 (E_RNA)
where:
Base-Base interactions energy: -728.887
where: short stacking energy: -389.744
Base-Backbone interact. energy: -0.703
local terms energy: -443.895259
where:
bonds (distance) C4'-P energy: -88.330
bonds (distance) P-C4' energy: -95.112
flat angles C4'-P-C4' energy: -100.809
flat angles P-C4'-P energy: -61.117
tors. eta vs tors. theta energy: -98.528
Dist. restrs. and SS energy: 13.406 (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: 5
Temperature: 1.000000
Total energy: -1169.160001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.160001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.793180 (E_RNA)
where:
Base-Base interactions energy: -732.301
where: short stacking energy: -370.012
Base-Backbone interact. energy: -0.174
local terms energy: -440.317747
where:
bonds (distance) C4'-P energy: -90.217
bonds (distance) P-C4' energy: -95.626
flat angles C4'-P-C4' energy: -98.415
flat angles P-C4'-P energy: -57.446
tors. eta vs tors. theta energy: -98.614
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: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -1077.032901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.032901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.439238 (E_RNA)
where:
Base-Base interactions energy: -688.211
where: short stacking energy: -296.446
Base-Backbone interact. energy: 2.026
local terms energy: -395.254497
where:
bonds (distance) C4'-P energy: -86.604
bonds (distance) P-C4' energy: -94.390
flat angles C4'-P-C4' energy: -88.960
flat angles P-C4'-P energy: -59.966
tors. eta vs tors. theta energy: -65.334
Dist. restrs. and SS energy: 4.406 (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: 7
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -1040.832360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.832360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.881921 (E_RNA)
where:
Base-Base interactions energy: -683.029
where: short stacking energy: -322.642
Base-Backbone interact. energy: 2.118
local terms energy: -363.971386
where:
bonds (distance) C4'-P energy: -58.956
bonds (distance) P-C4' energy: -90.315
flat angles C4'-P-C4' energy: -80.786
flat angles P-C4'-P energy: -58.958
tors. eta vs tors. theta energy: -74.956
Dist. restrs. and SS energy: 4.050 (S_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: 5
Temperature: 1.150000
Total energy: -1047.396523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.396523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.801956 (E_RNA)
where:
Base-Base interactions energy: -679.227
where: short stacking energy: -315.208
Base-Backbone interact. energy: -2.574
local terms energy: -372.000814
where:
bonds (distance) C4'-P energy: -95.283
bonds (distance) P-C4' energy: -81.576
flat angles C4'-P-C4' energy: -83.141
flat angles P-C4'-P energy: -44.252
tors. eta vs tors. theta energy: -67.749
Dist. restrs. and SS energy: 6.405 (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: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -959.020018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.020018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.113222 (E_RNA)
where:
Base-Base interactions energy: -617.986
where: short stacking energy: -286.284
Base-Backbone interact. energy: -0.154
local terms energy: -348.973490
where:
bonds (distance) C4'-P energy: -88.951
bonds (distance) P-C4' energy: -78.118
flat angles C4'-P-C4' energy: -76.974
flat angles P-C4'-P energy: -46.033
tors. eta vs tors. theta energy: -58.898
Dist. restrs. and SS energy: 8.093 (S_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: -1021.967603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.967603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.439238 (E_RNA)
where:
Base-Base interactions energy: -627.984
where: short stacking energy: -283.663
Base-Backbone interact. energy: 1.630
local terms energy: -396.084858
where:
bonds (distance) C4'-P energy: -86.827
bonds (distance) P-C4' energy: -95.374
flat angles C4'-P-C4' energy: -75.690
flat angles P-C4'-P energy: -58.213
tors. eta vs tors. theta energy: -79.981
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: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -779.249948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.249948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.881368 (E_RNA)
where:
Base-Base interactions energy: -486.556
where: short stacking energy: -201.719
Base-Backbone interact. energy: -2.830
local terms energy: -299.495715
where:
bonds (distance) C4'-P energy: -83.316
bonds (distance) P-C4' energy: -99.096
flat angles C4'-P-C4' energy: -46.547
flat angles P-C4'-P energy: -28.848
tors. eta vs tors. theta energy: -41.688
Dist. restrs. and SS energy: 9.631 (S_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: 5
Temperature: 1.350000
Total energy: -798.919012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.919012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.104579 (E_RNA)
where:
Base-Base interactions energy: -518.021
where: short stacking energy: -232.989
Base-Backbone interact. energy: -1.091
local terms energy: -289.992746
where:
bonds (distance) C4'-P energy: -71.425
bonds (distance) P-C4' energy: -70.256
flat angles C4'-P-C4' energy: -73.519
flat angles P-C4'-P energy: -36.462
tors. eta vs tors. theta energy: -38.331
Dist. restrs. and SS energy: 10.186 (S_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: 6
Temperature: 0.900000
Total energy: -1290.679737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.679737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.228735 (E_RNA)
where:
Base-Base interactions energy: -812.136
where: short stacking energy: -418.253
Base-Backbone interact. energy: -0.504
local terms energy: -490.588821
where:
bonds (distance) C4'-P energy: -101.351
bonds (distance) P-C4' energy: -110.543
flat angles C4'-P-C4' energy: -101.792
flat angles P-C4'-P energy: -65.456
tors. eta vs tors. theta energy: -111.446
Dist. restrs. and SS energy: 12.549 (S_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: -1194.064156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.064156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.434987 (E_RNA)
where:
Base-Base interactions energy: -775.737
where: short stacking energy: -372.709
Base-Backbone interact. energy: 1.713
local terms energy: -430.410471
where:
bonds (distance) C4'-P energy: -88.654
bonds (distance) P-C4' energy: -92.746
flat angles C4'-P-C4' energy: -101.162
flat angles P-C4'-P energy: -62.970
tors. eta vs tors. theta energy: -84.878
Dist. restrs. and SS energy: 10.371 (S_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: 6
Temperature: 1.000000
Total energy: -1180.693912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.693912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.145145 (E_RNA)
where:
Base-Base interactions energy: -752.749
where: short stacking energy: -359.264
Base-Backbone interact. energy: -0.739
local terms energy: -430.656905
where:
bonds (distance) C4'-P energy: -94.720
bonds (distance) P-C4' energy: -86.977
flat angles C4'-P-C4' energy: -86.385
flat angles P-C4'-P energy: -69.735
tors. eta vs tors. theta energy: -92.839
Dist. restrs. and SS energy: 3.451 (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: 6
Temperature: 1.050000
Total energy: -1103.283670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.283670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.553488 (E_RNA)
where:
Base-Base interactions energy: -726.546
where: short stacking energy: -334.543
Base-Backbone interact. energy: 0.314
local terms energy: -383.321885
where:
bonds (distance) C4'-P energy: -92.845
bonds (distance) P-C4' energy: -66.911
flat angles C4'-P-C4' energy: -84.423
flat angles P-C4'-P energy: -53.564
tors. eta vs tors. theta energy: -85.580
Dist. restrs. and SS energy: 6.270 (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: 8
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -1099.638544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.638544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.253924 (E_RNA)
where:
Base-Base interactions energy: -692.777
where: short stacking energy: -341.120
Base-Backbone interact. energy: -1.389
local terms energy: -408.087644
where:
bonds (distance) C4'-P energy: -95.318
bonds (distance) P-C4' energy: -101.349
flat angles C4'-P-C4' energy: -95.669
flat angles P-C4'-P energy: -45.102
tors. eta vs tors. theta energy: -70.650
Dist. restrs. and SS energy: 2.615 (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: 7
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -1052.547552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.547552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.652529 (E_RNA)
where:
Base-Base interactions energy: -669.906
where: short stacking energy: -300.249
Base-Backbone interact. energy: 0.079
local terms energy: -387.825940
where:
bonds (distance) C4'-P energy: -70.676
bonds (distance) P-C4' energy: -91.130
flat angles C4'-P-C4' energy: -84.105
flat angles P-C4'-P energy: -65.925
tors. eta vs tors. theta energy: -75.990
Dist. restrs. and SS energy: 5.105 (S_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: -1054.130551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.130551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.561574 (E_RNA)
where:
Base-Base interactions energy: -686.502
where: short stacking energy: -307.613
Base-Backbone interact. energy: -0.791
local terms energy: -368.268713
where:
bonds (distance) C4'-P energy: -76.763
bonds (distance) P-C4' energy: -86.869
flat angles C4'-P-C4' energy: -86.561
flat angles P-C4'-P energy: -42.960
tors. eta vs tors. theta energy: -75.117
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: 8, replica: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -893.751922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.751922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.675478 (E_RNA)
where:
Base-Base interactions energy: -553.718
where: short stacking energy: -259.542
Base-Backbone interact. energy: -0.406
local terms energy: -347.551160
where:
bonds (distance) C4'-P energy: -88.067
bonds (distance) P-C4' energy: -75.816
flat angles C4'-P-C4' energy: -73.682
flat angles P-C4'-P energy: -44.376
tors. eta vs tors. theta energy: -65.610
Dist. restrs. and SS energy: 7.924 (S_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: 6
Temperature: 1.300000
Total energy: -885.925641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.925641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.881564 (E_RNA)
where:
Base-Base interactions energy: -557.302
where: short stacking energy: -225.339
Base-Backbone interact. energy: 7.953
local terms energy: -340.532562
where:
bonds (distance) C4'-P energy: -93.543
bonds (distance) P-C4' energy: -74.278
flat angles C4'-P-C4' energy: -71.154
flat angles P-C4'-P energy: -65.512
tors. eta vs tors. theta energy: -36.045
Dist. restrs. and SS energy: 3.956 (S_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: 6
Temperature: 1.350000
Total energy: -792.426034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.426034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.455864 (E_RNA)
where:
Base-Base interactions energy: -533.198
where: short stacking energy: -241.011
Base-Backbone interact. energy: 1.021
local terms energy: -273.278236
where:
bonds (distance) C4'-P energy: -73.813
bonds (distance) P-C4' energy: -49.976
flat angles C4'-P-C4' energy: -70.042
flat angles P-C4'-P energy: -42.125
tors. eta vs tors. theta energy: -37.322
Dist. restrs. and SS energy: 13.030 (S_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: 7
Temperature: 0.900000
Total energy: -1313.962517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.962517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.099226 (E_RNA)
where:
Base-Base interactions energy: -866.301
where: short stacking energy: -423.976
Base-Backbone interact. energy: -0.751
local terms energy: -457.047866
where:
bonds (distance) C4'-P energy: -88.188
bonds (distance) P-C4' energy: -95.091
flat angles C4'-P-C4' energy: -97.563
flat angles P-C4'-P energy: -64.103
tors. eta vs tors. theta energy: -112.103
Dist. restrs. and SS energy: 10.137 (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: 2
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -1216.920224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.920224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.764439 (E_RNA)
where:
Base-Base interactions energy: -790.485
where: short stacking energy: -388.099
Base-Backbone interact. energy: 4.745
local terms energy: -437.024060
where:
bonds (distance) C4'-P energy: -91.472
bonds (distance) P-C4' energy: -88.392
flat angles C4'-P-C4' energy: -99.879
flat angles P-C4'-P energy: -68.133
tors. eta vs tors. theta energy: -89.148
Dist. restrs. and SS energy: 5.844 (S_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: 7
Temperature: 1.000000
Total energy: -1155.460188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.460188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.622942 (E_RNA)
where:
Base-Base interactions energy: -719.410
where: short stacking energy: -342.145
Base-Backbone interact. energy: 0.244
local terms energy: -439.457006
where:
bonds (distance) C4'-P energy: -97.950
bonds (distance) P-C4' energy: -94.043
flat angles C4'-P-C4' energy: -96.810
flat angles P-C4'-P energy: -62.111
tors. eta vs tors. theta energy: -88.542
Dist. restrs. and SS energy: 3.163 (S_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: 7
Temperature: 1.050000
Total energy: -1163.581911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.581911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.407783 (E_RNA)
where:
Base-Base interactions energy: -769.086
where: short stacking energy: -357.023
Base-Backbone interact. energy: -0.347
local terms energy: -394.974046
where:
bonds (distance) C4'-P energy: -73.608
bonds (distance) P-C4' energy: -93.671
flat angles C4'-P-C4' energy: -104.125
flat angles P-C4'-P energy: -53.696
tors. eta vs tors. theta energy: -69.874
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: 5, replica: 4
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -1146.709884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.709884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.933906 (E_RNA)
where:
Base-Base interactions energy: -728.032
where: short stacking energy: -351.075
Base-Backbone interact. energy: 0.098
local terms energy: -422.999170
where:
bonds (distance) C4'-P energy: -90.208
bonds (distance) P-C4' energy: -93.279
flat angles C4'-P-C4' energy: -90.618
flat angles P-C4'-P energy: -54.092
tors. eta vs tors. theta energy: -94.803
Dist. restrs. and SS energy: 4.224 (S_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: 7
Temperature: 1.150000
Total energy: -1123.139535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.139535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.076479 (E_RNA)
where:
Base-Base interactions energy: -707.253
where: short stacking energy: -323.751
Base-Backbone interact. energy: 0.650
local terms energy: -422.473448
where:
bonds (distance) C4'-P energy: -79.094
bonds (distance) P-C4' energy: -84.806
flat angles C4'-P-C4' energy: -102.832
flat angles P-C4'-P energy: -66.065
tors. eta vs tors. theta energy: -89.678
Dist. restrs. and SS energy: 5.937 (S_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: 7
Temperature: 1.200000
Total energy: -1048.627674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.627674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.992187 (E_RNA)
where:
Base-Base interactions energy: -683.707
where: short stacking energy: -296.029
Base-Backbone interact. energy: 0.307
local terms energy: -366.591961
where:
bonds (distance) C4'-P energy: -75.135
bonds (distance) P-C4' energy: -91.494
flat angles C4'-P-C4' energy: -79.545
flat angles P-C4'-P energy: -51.080
tors. eta vs tors. theta energy: -69.337
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: 8, replica: 9
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -993.215477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.215477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.364514 (E_RNA)
where:
Base-Base interactions energy: -640.058
where: short stacking energy: -273.440
Base-Backbone interact. energy: -0.184
local terms energy: -355.122121
where:
bonds (distance) C4'-P energy: -67.632
bonds (distance) P-C4' energy: -84.333
flat angles C4'-P-C4' energy: -86.912
flat angles P-C4'-P energy: -62.698
tors. eta vs tors. theta energy: -53.547
Dist. restrs. and SS energy: 2.149 (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: 5
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -891.295336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.295336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.077770 (E_RNA)
where:
Base-Base interactions energy: -566.762
where: short stacking energy: -261.144
Base-Backbone interact. energy: -0.008
local terms energy: -331.307874
where:
bonds (distance) C4'-P energy: -65.889
bonds (distance) P-C4' energy: -78.805
flat angles C4'-P-C4' energy: -86.766
flat angles P-C4'-P energy: -49.187
tors. eta vs tors. theta energy: -50.661
Dist. restrs. and SS energy: 6.782 (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: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -887.813819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.813819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.504187 (E_RNA)
where:
Base-Base interactions energy: -557.026
where: short stacking energy: -252.445
Base-Backbone interact. energy: -0.719
local terms energy: -334.759327
where:
bonds (distance) C4'-P energy: -94.377
bonds (distance) P-C4' energy: -81.141
flat angles C4'-P-C4' energy: -79.628
flat angles P-C4'-P energy: -44.368
tors. eta vs tors. theta energy: -35.245
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: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1362.891508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.891508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.217112 (E_RNA)
where:
Base-Base interactions energy: -898.006
where: short stacking energy: -442.177
Base-Backbone interact. energy: -1.004
local terms energy: -471.206922
where:
bonds (distance) C4'-P energy: -92.342
bonds (distance) P-C4' energy: -102.996
flat angles C4'-P-C4' energy: -97.882
flat angles P-C4'-P energy: -67.380
tors. eta vs tors. theta energy: -110.608
Dist. restrs. and SS energy: 7.326 (S_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: 8
Temperature: 0.950000
Total energy: -1243.184157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.184157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.409134 (E_RNA)
where:
Base-Base interactions energy: -802.644
where: short stacking energy: -395.407
Base-Backbone interact. energy: -0.895
local terms energy: -441.869738
where:
bonds (distance) C4'-P energy: -100.880
bonds (distance) P-C4' energy: -89.784
flat angles C4'-P-C4' energy: -92.829
flat angles P-C4'-P energy: -63.691
tors. eta vs tors. theta energy: -94.685
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: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -1203.817675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.817675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.320567 (E_RNA)
where:
Base-Base interactions energy: -773.514
where: short stacking energy: -356.234
Base-Backbone interact. energy: -1.847
local terms energy: -429.959494
where:
bonds (distance) C4'-P energy: -82.241
bonds (distance) P-C4' energy: -96.615
flat angles C4'-P-C4' energy: -94.839
flat angles P-C4'-P energy: -67.526
tors. eta vs tors. theta energy: -88.738
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: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -1132.124410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.124410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.869983 (E_RNA)
where:
Base-Base interactions energy: -723.633
where: short stacking energy: -359.984
Base-Backbone interact. energy: -1.749
local terms energy: -411.488125
where:
bonds (distance) C4'-P energy: -96.558
bonds (distance) P-C4' energy: -78.633
flat angles C4'-P-C4' energy: -94.065
flat angles P-C4'-P energy: -60.302
tors. eta vs tors. theta energy: -81.931
Dist. restrs. and SS energy: 4.746 (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: 7
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -1177.326324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.326324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.100956 (E_RNA)
where:
Base-Base interactions energy: -770.945
where: short stacking energy: -370.368
Base-Backbone interact. energy: 0.125
local terms energy: -411.280257
where:
bonds (distance) C4'-P energy: -83.808
bonds (distance) P-C4' energy: -87.880
flat angles C4'-P-C4' energy: -89.605
flat angles P-C4'-P energy: -56.659
tors. eta vs tors. theta energy: -93.329
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: 6, replica: 4
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -1063.987339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.987339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.900433 (E_RNA)
where:
Base-Base interactions energy: -692.315
where: short stacking energy: -307.159
Base-Backbone interact. energy: -0.456
local terms energy: -375.129231
where:
bonds (distance) C4'-P energy: -65.828
bonds (distance) P-C4' energy: -87.029
flat angles C4'-P-C4' energy: -91.276
flat angles P-C4'-P energy: -46.338
tors. eta vs tors. theta energy: -84.659
Dist. restrs. and SS energy: 3.913 (S_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: 8
Temperature: 1.200000
Total energy: -1105.617568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.617568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.609868 (E_RNA)
where:
Base-Base interactions energy: -729.731
where: short stacking energy: -320.407
Base-Backbone interact. energy: 6.140
local terms energy: -383.019735
where:
bonds (distance) C4'-P energy: -76.898
bonds (distance) P-C4' energy: -80.047
flat angles C4'-P-C4' energy: -93.219
flat angles P-C4'-P energy: -64.838
tors. eta vs tors. theta energy: -68.017
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: 10
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -1030.155722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.155722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.738582 (E_RNA)
where:
Base-Base interactions energy: -684.261
where: short stacking energy: -292.263
Base-Backbone interact. energy: 2.532
local terms energy: -349.008807
where:
bonds (distance) C4'-P energy: -75.747
bonds (distance) P-C4' energy: -77.032
flat angles C4'-P-C4' energy: -86.889
flat angles P-C4'-P energy: -33.323
tors. eta vs tors. theta energy: -76.018
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: 9, replica: 5
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -906.652299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.652299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.951958 (E_RNA)
where:
Base-Base interactions energy: -576.309
where: short stacking energy: -265.612
Base-Backbone interact. energy: -1.631
local terms energy: -338.011824
where:
bonds (distance) C4'-P energy: -81.774
bonds (distance) P-C4' energy: -75.541
flat angles C4'-P-C4' energy: -78.666
flat angles P-C4'-P energy: -51.063
tors. eta vs tors. theta energy: -50.967
Dist. restrs. and SS energy: 9.300 (S_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: 8
Temperature: 1.350000
Total energy: -848.788187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.788187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.325606 (E_RNA)
where:
Base-Base interactions energy: -559.611
where: short stacking energy: -218.902
Base-Backbone interact. energy: -1.341
local terms energy: -296.374503
where:
bonds (distance) C4'-P energy: -74.027
bonds (distance) P-C4' energy: -84.528
flat angles C4'-P-C4' energy: -64.580
flat angles P-C4'-P energy: -40.614
tors. eta vs tors. theta energy: -32.625
Dist. restrs. and SS energy: 8.537 (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: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1352.221530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.221530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.149847 (E_RNA)
where:
Base-Base interactions energy: -853.776
where: short stacking energy: -416.771
Base-Backbone interact. energy: 1.008
local terms energy: -507.381924
where:
bonds (distance) C4'-P energy: -99.561
bonds (distance) P-C4' energy: -102.113
flat angles C4'-P-C4' energy: -113.553
flat angles P-C4'-P energy: -76.876
tors. eta vs tors. theta energy: -115.279
Dist. restrs. and SS energy: 7.928 (S_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: 9
Temperature: 0.950000
Total energy: -1261.640500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.640500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.794893 (E_RNA)
where:
Base-Base interactions energy: -825.287
where: short stacking energy: -391.567
Base-Backbone interact. energy: 0.068
local terms energy: -438.576036
where:
bonds (distance) C4'-P energy: -86.610
bonds (distance) P-C4' energy: -96.020
flat angles C4'-P-C4' energy: -91.128
flat angles P-C4'-P energy: -67.988
tors. eta vs tors. theta energy: -96.831
Dist. restrs. and SS energy: 2.154 (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: 8
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -1293.151545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.151545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.919668 (E_RNA)
where:
Base-Base interactions energy: -851.896
where: short stacking energy: -388.455
Base-Backbone interact. energy: -2.740
local terms energy: -439.283221
where:
bonds (distance) C4'-P energy: -86.042
bonds (distance) P-C4' energy: -95.443
flat angles C4'-P-C4' energy: -98.099
flat angles P-C4'-P energy: -57.468
tors. eta vs tors. theta energy: -102.230
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: 7
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -1216.380569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.380569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.900832 (E_RNA)
where:
Base-Base interactions energy: -778.892
where: short stacking energy: -369.851
Base-Backbone interact. energy: 0.012
local terms energy: -440.020304
where:
bonds (distance) C4'-P energy: -79.735
bonds (distance) P-C4' energy: -102.352
flat angles C4'-P-C4' energy: -95.344
flat angles P-C4'-P energy: -58.583
tors. eta vs tors. theta energy: -104.007
Dist. restrs. and SS energy: 2.520 (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: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -1099.463242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.463242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.831200 (E_RNA)
where:
Base-Base interactions energy: -688.018
where: short stacking energy: -295.301
Base-Backbone interact. energy: 1.708
local terms energy: -415.520483
where:
bonds (distance) C4'-P energy: -82.151
bonds (distance) P-C4' energy: -94.201
flat angles C4'-P-C4' energy: -97.401
flat angles P-C4'-P energy: -59.300
tors. eta vs tors. theta energy: -82.468
Dist. restrs. and SS energy: 2.368 (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: 9
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -1167.004270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.004270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.933688 (E_RNA)
where:
Base-Base interactions energy: -773.938
where: short stacking energy: -333.495
Base-Backbone interact. energy: 1.742
local terms energy: -395.737252
where:
bonds (distance) C4'-P energy: -79.555
bonds (distance) P-C4' energy: -73.013
flat angles C4'-P-C4' energy: -88.132
flat angles P-C4'-P energy: -60.534
tors. eta vs tors. theta energy: -94.504
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: 4
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -1052.617094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.617094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.061549 (E_RNA)
where:
Base-Base interactions energy: -680.156
where: short stacking energy: -289.499
Base-Backbone interact. energy: 1.734
local terms energy: -379.639183
where:
bonds (distance) C4'-P energy: -79.993
bonds (distance) P-C4' energy: -81.227
flat angles C4'-P-C4' energy: -94.380
flat angles P-C4'-P energy: -46.170
tors. eta vs tors. theta energy: -77.869
Dist. restrs. and SS energy: 5.444 (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: 9
Temperature: 1.250000
Total energy: -1054.428655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.540898 (E_RNA)
where:
Base-Base interactions energy: -683.640
where: short stacking energy: -282.159
Base-Backbone interact. energy: -1.849
local terms energy: -370.051656
where:
bonds (distance) C4'-P energy: -67.195
bonds (distance) P-C4' energy: -82.990
flat angles C4'-P-C4' energy: -88.715
flat angles P-C4'-P energy: -55.416
tors. eta vs tors. theta energy: -75.736
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: 9, replica: 5
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -947.582117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.582117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.112821 (E_RNA)
where:
Base-Base interactions energy: -613.736
where: short stacking energy: -279.453
Base-Backbone interact. energy: -0.781
local terms energy: -335.596359
where:
bonds (distance) C4'-P energy: -79.299
bonds (distance) P-C4' energy: -70.716
flat angles C4'-P-C4' energy: -71.351
flat angles P-C4'-P energy: -51.025
tors. eta vs tors. theta energy: -63.205
Dist. restrs. and SS energy: 2.531 (S_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: 9
Temperature: 1.350000
Total energy: -958.797902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.797902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.461792 (E_RNA)
where:
Base-Base interactions energy: -606.027
where: short stacking energy: -262.872
Base-Backbone interact. energy: -0.642
local terms energy: -356.793075
where:
bonds (distance) C4'-P energy: -89.682
bonds (distance) P-C4' energy: -71.403
flat angles C4'-P-C4' energy: -83.128
flat angles P-C4'-P energy: -48.410
tors. eta vs tors. theta energy: -64.169
Dist. restrs. and SS energy: 4.664 (S_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: 10
Temperature: 0.900000
Total energy: -1394.308439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.308439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.345269 (E_RNA)
where:
Base-Base interactions energy: -900.148
where: short stacking energy: -463.809
Base-Backbone interact. energy: -2.245
local terms energy: -500.951694
where:
bonds (distance) C4'-P energy: -96.040
bonds (distance) P-C4' energy: -93.986
flat angles C4'-P-C4' energy: -113.537
flat angles P-C4'-P energy: -65.560
tors. eta vs tors. theta energy: -131.828
Dist. restrs. and SS energy: 9.037 (S_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: 10
Temperature: 0.950000
Total energy: -1316.458803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.458803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.911766 (E_RNA)
where:
Base-Base interactions energy: -838.492
where: short stacking energy: -363.707
Base-Backbone interact. energy: 0.163
local terms energy: -479.581881
where:
bonds (distance) C4'-P energy: -95.533
bonds (distance) P-C4' energy: -108.567
flat angles C4'-P-C4' energy: -100.750
flat angles P-C4'-P energy: -68.615
tors. eta vs tors. theta energy: -106.116
Dist. restrs. and SS energy: 1.453 (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: 8
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -1315.009031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.664552 (E_RNA)
where:
Base-Base interactions energy: -847.632
where: short stacking energy: -399.685
Base-Backbone interact. energy: -1.424
local terms energy: -466.607956
where:
bonds (distance) C4'-P energy: -92.425
bonds (distance) P-C4' energy: -93.547
flat angles C4'-P-C4' energy: -98.853
flat angles P-C4'-P energy: -72.774
tors. eta vs tors. theta energy: -109.010
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: 7
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -1275.473084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.473084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.500395 (E_RNA)
where:
Base-Base interactions energy: -831.216
where: short stacking energy: -389.723
Base-Backbone interact. energy: -0.492
local terms energy: -449.793101
where:
bonds (distance) C4'-P energy: -94.772
bonds (distance) P-C4' energy: -101.667
flat angles C4'-P-C4' energy: -93.909
flat angles P-C4'-P energy: -64.613
tors. eta vs tors. theta energy: -94.833
Dist. restrs. and SS energy: 6.027 (S_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: 10
Temperature: 1.100000
Total energy: -1234.694927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.499377 (E_RNA)
where:
Base-Base interactions energy: -822.713
where: short stacking energy: -364.948
Base-Backbone interact. energy: 1.144
local terms energy: -413.930201
where:
bonds (distance) C4'-P energy: -83.210
bonds (distance) P-C4' energy: -91.064
flat angles C4'-P-C4' energy: -86.715
flat angles P-C4'-P energy: -51.815
tors. eta vs tors. theta energy: -101.126
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: 3
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -1068.584190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.584190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.033227 (E_RNA)
where:
Base-Base interactions energy: -690.544
where: short stacking energy: -332.337
Base-Backbone interact. energy: 1.062
local terms energy: -384.551070
where:
bonds (distance) C4'-P energy: -70.654
bonds (distance) P-C4' energy: -76.884
flat angles C4'-P-C4' energy: -96.345
flat angles P-C4'-P energy: -59.797
tors. eta vs tors. theta energy: -80.870
Dist. restrs. and SS energy: 5.449 (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: 10
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -1103.306767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.306767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.901963 (E_RNA)
where:
Base-Base interactions energy: -713.243
where: short stacking energy: -309.142
Base-Backbone interact. energy: -1.073
local terms energy: -389.586441
where:
bonds (distance) C4'-P energy: -89.574
bonds (distance) P-C4' energy: -82.592
flat angles C4'-P-C4' energy: -85.418
flat angles P-C4'-P energy: -57.656
tors. eta vs tors. theta energy: -74.346
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: 4
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -997.274986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.274986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.252738 (E_RNA)
where:
Base-Base interactions energy: -634.620
where: short stacking energy: -307.752
Base-Backbone interact. energy: -0.733
local terms energy: -369.900543
where:
bonds (distance) C4'-P energy: -70.236
bonds (distance) P-C4' energy: -84.202
flat angles C4'-P-C4' energy: -75.651
flat angles P-C4'-P energy: -59.009
tors. eta vs tors. theta energy: -80.803
Dist. restrs. and SS energy: 7.978 (S_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: 10
Temperature: 1.300000
Total energy: -1013.278262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.278262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.167778 (E_RNA)
where:
Base-Base interactions energy: -645.885
where: short stacking energy: -270.465
Base-Backbone interact. energy: -0.078
local terms energy: -370.204191
where:
bonds (distance) C4'-P energy: -78.097
bonds (distance) P-C4' energy: -94.997
flat angles C4'-P-C4' energy: -83.800
flat angles P-C4'-P energy: -40.354
tors. eta vs tors. theta energy: -72.956
Dist. restrs. and SS energy: 2.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -952.651350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.651350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.143078 (E_RNA)
where:
Base-Base interactions energy: -602.949
where: short stacking energy: -272.080
Base-Backbone interact. energy: -1.112
local terms energy: -351.082328
where:
bonds (distance) C4'-P energy: -69.308
bonds (distance) P-C4' energy: -87.264
flat angles C4'-P-C4' energy: -86.896
flat angles P-C4'-P energy: -49.301
tors. eta vs tors. theta energy: -58.313
Dist. restrs. and SS energy: 2.492 (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: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1384.010379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.010379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.319984 (E_RNA)
where:
Base-Base interactions energy: -905.029
where: short stacking energy: -453.053
Base-Backbone interact. energy: -1.293
local terms energy: -485.998076
where:
bonds (distance) C4'-P energy: -94.135
bonds (distance) P-C4' energy: -94.387
flat angles C4'-P-C4' energy: -108.968
flat angles P-C4'-P energy: -62.231
tors. eta vs tors. theta energy: -126.277
Dist. restrs. and SS energy: 8.310 (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: 8
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1388.078277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.078277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.230150 (E_RNA)
where:
Base-Base interactions energy: -906.545
where: short stacking energy: -418.637
Base-Backbone interact. energy: -1.126
local terms energy: -481.558478
where:
bonds (distance) C4'-P energy: -86.153
bonds (distance) P-C4' energy: -94.473
flat angles C4'-P-C4' energy: -116.007
flat angles P-C4'-P energy: -64.994
tors. eta vs tors. theta energy: -119.932
Dist. restrs. and SS energy: 1.152 (S_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: -1254.778687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.778687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.604012 (E_RNA)
where:
Base-Base interactions energy: -811.502
where: short stacking energy: -382.155
Base-Backbone interact. energy: -1.352
local terms energy: -443.749709
where:
bonds (distance) C4'-P energy: -96.830
bonds (distance) P-C4' energy: -99.950
flat angles C4'-P-C4' energy: -91.459
flat angles P-C4'-P energy: -60.551
tors. eta vs tors. theta energy: -94.960
Dist. restrs. and SS energy: 1.825 (S_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: 11
Temperature: 1.050000
Total energy: -1257.462523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.462523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.588784 (E_RNA)
where:
Base-Base interactions energy: -813.902
where: short stacking energy: -373.290
Base-Backbone interact. energy: -2.167
local terms energy: -442.519807
where:
bonds (distance) C4'-P energy: -89.230
bonds (distance) P-C4' energy: -90.141
flat angles C4'-P-C4' energy: -91.858
flat angles P-C4'-P energy: -66.821
tors. eta vs tors. theta energy: -104.470
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: 9
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -1267.265861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.265861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.848427 (E_RNA)
where:
Base-Base interactions energy: -824.603
where: short stacking energy: -346.371
Base-Backbone interact. energy: -1.659
local terms energy: -441.585990
where:
bonds (distance) C4'-P energy: -78.047
bonds (distance) P-C4' energy: -94.784
flat angles C4'-P-C4' energy: -97.319
flat angles P-C4'-P energy: -79.056
tors. eta vs tors. theta energy: -92.380
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: 10
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -1120.762340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.762340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.512139 (E_RNA)
where:
Base-Base interactions energy: -698.822
where: short stacking energy: -334.943
Base-Backbone interact. energy: 0.322
local terms energy: -424.012792
where:
bonds (distance) C4'-P energy: -67.188
bonds (distance) P-C4' energy: -94.495
flat angles C4'-P-C4' energy: -99.834
flat angles P-C4'-P energy: -66.508
tors. eta vs tors. theta energy: -95.988
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: 7, replica: 3
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -1048.058168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.058168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.114491 (E_RNA)
where:
Base-Base interactions energy: -685.268
where: short stacking energy: -314.852
Base-Backbone interact. energy: -1.545
local terms energy: -364.301166
where:
bonds (distance) C4'-P energy: -75.629
bonds (distance) P-C4' energy: -81.496
flat angles C4'-P-C4' energy: -86.998
flat angles P-C4'-P energy: -50.820
tors. eta vs tors. theta energy: -69.359
Dist. restrs. and SS energy: 3.056 (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: 4
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -1012.632429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.632429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.948285 (E_RNA)
where:
Base-Base interactions energy: -645.232
where: short stacking energy: -288.805
Base-Backbone interact. energy: 0.832
local terms energy: -376.548338
where:
bonds (distance) C4'-P energy: -74.585
bonds (distance) P-C4' energy: -82.883
flat angles C4'-P-C4' energy: -81.870
flat angles P-C4'-P energy: -59.432
tors. eta vs tors. theta energy: -77.777
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: 9, replica: 6
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -996.309428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.309428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.765504 (E_RNA)
where:
Base-Base interactions energy: -663.458
where: short stacking energy: -281.723
Base-Backbone interact. energy: -1.173
local terms energy: -334.135049
where:
bonds (distance) C4'-P energy: -79.377
bonds (distance) P-C4' energy: -67.412
flat angles C4'-P-C4' energy: -88.057
flat angles P-C4'-P energy: -41.541
tors. eta vs tors. theta energy: -57.747
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -959.655533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.655533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.879449 (E_RNA)
where:
Base-Base interactions energy: -592.670
where: short stacking energy: -259.467
Base-Backbone interact. energy: 5.056
local terms energy: -373.265596
where:
bonds (distance) C4'-P energy: -88.428
bonds (distance) P-C4' energy: -89.160
flat angles C4'-P-C4' energy: -77.185
flat angles P-C4'-P energy: -57.155
tors. eta vs tors. theta energy: -61.338
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: 1, replica: 8
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1444.669933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.669933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.451685 (E_RNA)
where:
Base-Base interactions energy: -942.901
where: short stacking energy: -431.007
Base-Backbone interact. energy: -1.921
local terms energy: -500.629480
where:
bonds (distance) C4'-P energy: -101.886
bonds (distance) P-C4' energy: -108.512
flat angles C4'-P-C4' energy: -99.988
flat angles P-C4'-P energy: -66.114
tors. eta vs tors. theta energy: -124.129
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: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1381.212779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.212779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.455204 (E_RNA)
where:
Base-Base interactions energy: -907.547
where: short stacking energy: -452.272
Base-Backbone interact. energy: -0.221
local terms energy: -481.686803
where:
bonds (distance) C4'-P energy: -96.801
bonds (distance) P-C4' energy: -90.238
flat angles C4'-P-C4' energy: -108.698
flat angles P-C4'-P energy: -62.993
tors. eta vs tors. theta energy: -122.957
Dist. restrs. and SS energy: 8.242 (S_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: 12
Temperature: 1.000000
Total energy: -1275.104910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.104910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.841595 (E_RNA)
where:
Base-Base interactions energy: -831.663
where: short stacking energy: -418.477
Base-Backbone interact. energy: -1.194
local terms energy: -445.984799
where:
bonds (distance) C4'-P energy: -76.514
bonds (distance) P-C4' energy: -88.254
flat angles C4'-P-C4' energy: -106.760
flat angles P-C4'-P energy: -60.324
tors. eta vs tors. theta energy: -114.133
Dist. restrs. and SS energy: 3.737 (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: 2
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -1217.102980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.102980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.564372 (E_RNA)
where:
Base-Base interactions energy: -787.474
where: short stacking energy: -349.258
Base-Backbone interact. energy: -0.171
local terms energy: -431.919410
where:
bonds (distance) C4'-P energy: -80.529
bonds (distance) P-C4' energy: -100.250
flat angles C4'-P-C4' energy: -89.768
flat angles P-C4'-P energy: -68.391
tors. eta vs tors. theta energy: -92.982
Dist. restrs. and SS energy: 2.461 (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: 9
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -1336.719612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.719612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.072522 (E_RNA)
where:
Base-Base interactions energy: -880.423
where: short stacking energy: -386.310
Base-Backbone interact. energy: -0.673
local terms energy: -456.976392
where:
bonds (distance) C4'-P energy: -78.847
bonds (distance) P-C4' energy: -96.060
flat angles C4'-P-C4' energy: -98.386
flat angles P-C4'-P energy: -74.930
tors. eta vs tors. theta energy: -108.753
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: 6, replica: 10
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -1146.916616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.916616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.519918 (E_RNA)
where:
Base-Base interactions energy: -739.267
where: short stacking energy: -352.226
Base-Backbone interact. energy: -1.406
local terms energy: -406.846180
where:
bonds (distance) C4'-P energy: -76.898
bonds (distance) P-C4' energy: -89.302
flat angles C4'-P-C4' energy: -93.422
flat angles P-C4'-P energy: -54.227
tors. eta vs tors. theta energy: -92.997
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: 7, replica: 4
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -1063.873948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.873948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.593848 (E_RNA)
where:
Base-Base interactions energy: -704.381
where: short stacking energy: -319.599
Base-Backbone interact. energy: -0.181
local terms energy: -369.031788
where:
bonds (distance) C4'-P energy: -78.130
bonds (distance) P-C4' energy: -77.925
flat angles C4'-P-C4' energy: -82.010
flat angles P-C4'-P energy: -55.717
tors. eta vs tors. theta energy: -75.250
Dist. restrs. and SS energy: 9.720 (S_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: 12
Temperature: 1.250000
Total energy: -994.774616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.774616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.559636 (E_RNA)
where:
Base-Base interactions energy: -641.016
where: short stacking energy: -303.087
Base-Backbone interact. energy: 0.199
local terms energy: -361.742740
where:
bonds (distance) C4'-P energy: -85.549
bonds (distance) P-C4' energy: -81.949
flat angles C4'-P-C4' energy: -76.805
flat angles P-C4'-P energy: -47.192
tors. eta vs tors. theta energy: -70.247
Dist. restrs. and SS energy: 7.785 (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: 6
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -1028.118324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.118324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.877280 (E_RNA)
where:
Base-Base interactions energy: -655.289
where: short stacking energy: -288.078
Base-Backbone interact. energy: 5.123
local terms energy: -379.711478
where:
bonds (distance) C4'-P energy: -89.905
bonds (distance) P-C4' energy: -73.128
flat angles C4'-P-C4' energy: -89.173
flat angles P-C4'-P energy: -46.748
tors. eta vs tors. theta energy: -80.757
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: 10, replica: 5
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -975.652340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.652340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.286495 (E_RNA)
where:
Base-Base interactions energy: -645.765
where: short stacking energy: -279.442
Base-Backbone interact. energy: 4.869
local terms energy: -335.390003
where:
bonds (distance) C4'-P energy: -73.126
bonds (distance) P-C4' energy: -79.743
flat angles C4'-P-C4' energy: -85.736
flat angles P-C4'-P energy: -38.431
tors. eta vs tors. theta energy: -58.354
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: 1, replica: 8
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1479.288418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.288418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.101750 (E_RNA)
where:
Base-Base interactions energy: -974.064
where: short stacking energy: -440.326
Base-Backbone interact. energy: -2.985
local terms energy: -503.052763
where:
bonds (distance) C4'-P energy: -75.858
bonds (distance) P-C4' energy: -102.767
flat angles C4'-P-C4' energy: -116.306
flat angles P-C4'-P energy: -75.579
tors. eta vs tors. theta energy: -132.543
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: 2, replica: 1
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1377.832081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.832081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.896861 (E_RNA)
where:
Base-Base interactions energy: -917.112
where: short stacking energy: -435.914
Base-Backbone interact. energy: -0.360
local terms energy: -468.424721
where:
bonds (distance) C4'-P energy: -93.289
bonds (distance) P-C4' energy: -98.682
flat angles C4'-P-C4' energy: -94.997
flat angles P-C4'-P energy: -64.640
tors. eta vs tors. theta energy: -116.817
Dist. restrs. and SS energy: 8.065 (S_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: 13
Temperature: 1.000000
Total energy: -1306.245136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.245136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.520832 (E_RNA)
where:
Base-Base interactions energy: -845.273
where: short stacking energy: -427.368
Base-Backbone interact. energy: -1.164
local terms energy: -461.083622
where:
bonds (distance) C4'-P energy: -90.400
bonds (distance) P-C4' energy: -86.173
flat angles C4'-P-C4' energy: -100.993
flat angles P-C4'-P energy: -65.466
tors. eta vs tors. theta energy: -118.051
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: 4, replica: 9
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -1354.282129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.282129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.448283 (E_RNA)
where:
Base-Base interactions energy: -892.903
where: short stacking energy: -414.955
Base-Backbone interact. energy: -0.248
local terms energy: -462.297387
where:
bonds (distance) C4'-P energy: -84.179
bonds (distance) P-C4' energy: -95.268
flat angles C4'-P-C4' energy: -96.113
flat angles P-C4'-P energy: -67.044
tors. eta vs tors. theta energy: -119.693
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: 5, replica: 2
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -1181.801858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.801858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.170499 (E_RNA)
where:
Base-Base interactions energy: -772.085
where: short stacking energy: -332.831
Base-Backbone interact. energy: 1.232
local terms energy: -413.316764
where:
bonds (distance) C4'-P energy: -83.464
bonds (distance) P-C4' energy: -90.823
flat angles C4'-P-C4' energy: -99.555
flat angles P-C4'-P energy: -53.372
tors. eta vs tors. theta energy: -86.102
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: 6, replica: 4
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -1111.410147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.410147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.790332 (E_RNA)
where:
Base-Base interactions energy: -712.287
where: short stacking energy: -323.051
Base-Backbone interact. energy: 2.585
local terms energy: -413.088353
where:
bonds (distance) C4'-P energy: -81.493
bonds (distance) P-C4' energy: -101.208
flat angles C4'-P-C4' energy: -93.353
flat angles P-C4'-P energy: -58.935
tors. eta vs tors. theta energy: -78.099
Dist. restrs. and SS energy: 11.380 (S_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: 13
Temperature: 1.200000
Total energy: -1103.005772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.005772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.011030 (E_RNA)
where:
Base-Base interactions energy: -732.890
where: short stacking energy: -304.957
Base-Backbone interact. energy: -1.150
local terms energy: -369.971589
where:
bonds (distance) C4'-P energy: -89.160
bonds (distance) P-C4' energy: -75.794
flat angles C4'-P-C4' energy: -75.070
flat angles P-C4'-P energy: -60.178
tors. eta vs tors. theta energy: -69.769
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: 13
Temperature: 1.250000
Total energy: -1042.258935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.258935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.837364 (E_RNA)
where:
Base-Base interactions energy: -682.396
where: short stacking energy: -305.286
Base-Backbone interact. energy: 0.250
local terms energy: -361.691069
where:
bonds (distance) C4'-P energy: -86.444
bonds (distance) P-C4' energy: -85.084
flat angles C4'-P-C4' energy: -81.538
flat angles P-C4'-P energy: -41.473
tors. eta vs tors. theta energy: -67.152
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: 13
Temperature: 1.300000
Total energy: -951.742042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.742042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.863315 (E_RNA)
where:
Base-Base interactions energy: -629.053
where: short stacking energy: -283.200
Base-Backbone interact. energy: -0.892
local terms energy: -325.918996
where:
bonds (distance) C4'-P energy: -66.700
bonds (distance) P-C4' energy: -80.353
flat angles C4'-P-C4' energy: -88.159
flat angles P-C4'-P energy: -35.756
tors. eta vs tors. theta energy: -54.952
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: 10, replica: 5
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -994.668779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.668779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.551490 (E_RNA)
where:
Base-Base interactions energy: -637.627
where: short stacking energy: -260.888
Base-Backbone interact. energy: 0.261
local terms energy: -358.185120
where:
bonds (distance) C4'-P energy: -91.238
bonds (distance) P-C4' energy: -77.982
flat angles C4'-P-C4' energy: -83.081
flat angles P-C4'-P energy: -45.450
tors. eta vs tors. theta energy: -60.434
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: 1, replica: 8
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1458.388611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.388611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.195191 (E_RNA)
where:
Base-Base interactions energy: -956.685
where: short stacking energy: -431.056
Base-Backbone interact. energy: -0.150
local terms energy: -502.360374
where:
bonds (distance) C4'-P energy: -91.552
bonds (distance) P-C4' energy: -99.292
flat angles C4'-P-C4' energy: -117.946
flat angles P-C4'-P energy: -63.142
tors. eta vs tors. theta energy: -130.428
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: 1
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1388.628569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.628569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.562700 (E_RNA)
where:
Base-Base interactions energy: -925.765
where: short stacking energy: -440.769
Base-Backbone interact. energy: 1.538
local terms energy: -472.335427
where:
bonds (distance) C4'-P energy: -98.610
bonds (distance) P-C4' energy: -99.039
flat angles C4'-P-C4' energy: -99.939
flat angles P-C4'-P energy: -63.176
tors. eta vs tors. theta energy: -111.570
Dist. restrs. and SS energy: 7.934 (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: 9
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1421.383810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.383810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.395162 (E_RNA)
where:
Base-Base interactions energy: -929.675
where: short stacking energy: -413.395
Base-Backbone interact. energy: -1.417
local terms energy: -491.302594
where:
bonds (distance) C4'-P energy: -89.152
bonds (distance) P-C4' energy: -104.935
flat angles C4'-P-C4' energy: -108.429
flat angles P-C4'-P energy: -72.103
tors. eta vs tors. theta energy: -116.683
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: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -1257.075840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.075840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.847331 (E_RNA)
where:
Base-Base interactions energy: -820.973
where: short stacking energy: -397.347
Base-Backbone interact. energy: -1.738
local terms energy: -435.136583
where:
bonds (distance) C4'-P energy: -88.084
bonds (distance) P-C4' energy: -89.556
flat angles C4'-P-C4' energy: -98.566
flat angles P-C4'-P energy: -61.625
tors. eta vs tors. theta energy: -97.305
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: 2
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -1218.440421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.440421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.316052 (E_RNA)
where:
Base-Base interactions energy: -763.197
where: short stacking energy: -378.921
Base-Backbone interact. energy: 2.298
local terms energy: -462.417406
where:
bonds (distance) C4'-P energy: -87.807
bonds (distance) P-C4' energy: -88.036
flat angles C4'-P-C4' energy: -104.345
flat angles P-C4'-P energy: -71.161
tors. eta vs tors. theta energy: -111.068
Dist. restrs. and SS energy: 4.876 (S_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: 14
Temperature: 1.150000
Total energy: -1130.356722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.356722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.716314 (E_RNA)
where:
Base-Base interactions energy: -735.530
where: short stacking energy: -308.728
Base-Backbone interact. energy: -1.313
local terms energy: -401.873395
where:
bonds (distance) C4'-P energy: -74.553
bonds (distance) P-C4' energy: -80.266
flat angles C4'-P-C4' energy: -97.748
flat angles P-C4'-P energy: -70.697
tors. eta vs tors. theta energy: -78.610
Dist. restrs. and SS energy: 8.360 (S_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: 14
Temperature: 1.200000
Total energy: -1134.288890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.288890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.888664 (E_RNA)
where:
Base-Base interactions energy: -761.246
where: short stacking energy: -338.844
Base-Backbone interact. energy: 1.930
local terms energy: -376.572054
where:
bonds (distance) C4'-P energy: -66.724
bonds (distance) P-C4' energy: -86.374
flat angles C4'-P-C4' energy: -87.374
flat angles P-C4'-P energy: -47.522
tors. eta vs tors. theta energy: -88.578
Dist. restrs. and SS energy: 1.600 (S_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: 14
Temperature: 1.250000
Total energy: -1078.117482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.117482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.629016 (E_RNA)
where:
Base-Base interactions energy: -714.176
where: short stacking energy: -297.498
Base-Backbone interact. energy: -2.931
local terms energy: -362.521879
where:
bonds (distance) C4'-P energy: -76.715
bonds (distance) P-C4' energy: -87.143
flat angles C4'-P-C4' energy: -86.681
flat angles P-C4'-P energy: -50.922
tors. eta vs tors. theta energy: -61.061
Dist. restrs. and SS energy: 1.512 (S_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: 14
Temperature: 1.300000
Total energy: -1008.995674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.995674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.073286 (E_RNA)
where:
Base-Base interactions energy: -629.283
where: short stacking energy: -259.303
Base-Backbone interact. energy: -1.565
local terms energy: -380.225067
where:
bonds (distance) C4'-P energy: -86.608
bonds (distance) P-C4' energy: -99.286
flat angles C4'-P-C4' energy: -86.065
flat angles P-C4'-P energy: -45.516
tors. eta vs tors. theta energy: -62.751
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -1023.233347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.233347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.201415 (E_RNA)
where:
Base-Base interactions energy: -685.441
where: short stacking energy: -288.074
Base-Backbone interact. energy: 3.326
local terms energy: -342.085761
where:
bonds (distance) C4'-P energy: -75.026
bonds (distance) P-C4' energy: -68.464
flat angles C4'-P-C4' energy: -86.893
flat angles P-C4'-P energy: -52.231
tors. eta vs tors. theta energy: -59.472
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: 1, replica: 8
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1475.250560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.250560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.861235 (E_RNA)
where:
Base-Base interactions energy: -970.136
where: short stacking energy: -452.328
Base-Backbone interact. energy: -2.450
local terms energy: -503.275664
where:
bonds (distance) C4'-P energy: -81.945
bonds (distance) P-C4' energy: -104.792
flat angles C4'-P-C4' energy: -107.811
flat angles P-C4'-P energy: -76.643
tors. eta vs tors. theta energy: -132.085
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: 9
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1470.797559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.797559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.841673 (E_RNA)
where:
Base-Base interactions energy: -991.823
where: short stacking energy: -440.285
Base-Backbone interact. energy: -1.855
local terms energy: -479.164123
where:
bonds (distance) C4'-P energy: -106.552
bonds (distance) P-C4' energy: -72.689
flat angles C4'-P-C4' energy: -96.341
flat angles P-C4'-P energy: -75.299
tors. eta vs tors. theta energy: -128.283
Dist. restrs. and SS energy: 2.044 (S_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: 15
Temperature: 1.000000
Total energy: -1318.505767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.505767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.540580 (E_RNA)
where:
Base-Base interactions energy: -855.628
where: short stacking energy: -399.536
Base-Backbone interact. energy: -0.041
local terms energy: -472.870843
where:
bonds (distance) C4'-P energy: -90.701
bonds (distance) P-C4' energy: -95.408
flat angles C4'-P-C4' energy: -108.951
flat angles P-C4'-P energy: -63.700
tors. eta vs tors. theta energy: -114.112
Dist. restrs. and SS energy: 10.035 (S_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: -1268.279479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.279479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.540659 (E_RNA)
where:
Base-Base interactions energy: -813.307
where: short stacking energy: -374.612
Base-Backbone interact. energy: -1.515
local terms energy: -454.718268
where:
bonds (distance) C4'-P energy: -82.440
bonds (distance) P-C4' energy: -95.839
flat angles C4'-P-C4' energy: -96.551
flat angles P-C4'-P energy: -73.793
tors. eta vs tors. theta energy: -106.094
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: 15
Temperature: 1.100000
Total energy: -1204.586642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.586642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.650540 (E_RNA)
where:
Base-Base interactions energy: -771.095
where: short stacking energy: -367.077
Base-Backbone interact. energy: 2.184
local terms energy: -436.739511
where:
bonds (distance) C4'-P energy: -76.326
bonds (distance) P-C4' energy: -94.208
flat angles C4'-P-C4' energy: -105.326
flat angles P-C4'-P energy: -67.073
tors. eta vs tors. theta energy: -93.806
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: 6, replica: 4
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -1157.101127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.101127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.376769 (E_RNA)
where:
Base-Base interactions energy: -753.127
where: short stacking energy: -350.558
Base-Backbone interact. energy: -0.266
local terms energy: -408.984335
where:
bonds (distance) C4'-P energy: -62.054
bonds (distance) P-C4' energy: -79.213
flat angles C4'-P-C4' energy: -100.188
flat angles P-C4'-P energy: -63.463
tors. eta vs tors. theta energy: -104.067
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: 7, replica: 10
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -1145.409138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.409138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.750082 (E_RNA)
where:
Base-Base interactions energy: -767.292
where: short stacking energy: -331.041
Base-Backbone interact. energy: -3.037
local terms energy: -376.420856
where:
bonds (distance) C4'-P energy: -82.829
bonds (distance) P-C4' energy: -70.171
flat angles C4'-P-C4' energy: -75.145
flat angles P-C4'-P energy: -60.850
tors. eta vs tors. theta energy: -87.426
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: 8, replica: 3
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -1090.916518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.916518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.089651 (E_RNA)
where:
Base-Base interactions energy: -708.438
where: short stacking energy: -306.884
Base-Backbone interact. energy: 0.727
local terms energy: -384.378558
where:
bonds (distance) C4'-P energy: -86.225
bonds (distance) P-C4' energy: -73.086
flat angles C4'-P-C4' energy: -90.545
flat angles P-C4'-P energy: -53.453
tors. eta vs tors. theta energy: -81.069
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: 9, replica: 6
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -1011.267073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.267073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.518206 (E_RNA)
where:
Base-Base interactions energy: -669.945
where: short stacking energy: -262.701
Base-Backbone interact. energy: 5.465
local terms energy: -349.038882
where:
bonds (distance) C4'-P energy: -73.981
bonds (distance) P-C4' energy: -78.351
flat angles C4'-P-C4' energy: -95.089
flat angles P-C4'-P energy: -43.338
tors. eta vs tors. theta energy: -58.280
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: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -1006.804861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.804861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.806585 (E_RNA)
where:
Base-Base interactions energy: -651.318
where: short stacking energy: -269.140
Base-Backbone interact. energy: -2.400
local terms energy: -354.087950
where:
bonds (distance) C4'-P energy: -76.858
bonds (distance) P-C4' energy: -78.262
flat angles C4'-P-C4' energy: -74.901
flat angles P-C4'-P energy: -52.328
tors. eta vs tors. theta energy: -71.739
Dist. restrs. and SS energy: 1.002 (S_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: -1542.635412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.635412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.649183 (E_RNA)
where:
Base-Base interactions energy: -1029.858
where: short stacking energy: -486.086
Base-Backbone interact. energy: -1.654
local terms energy: -512.136885
where:
bonds (distance) C4'-P energy: -88.406
bonds (distance) P-C4' energy: -97.210
flat angles C4'-P-C4' energy: -109.551
flat angles P-C4'-P energy: -71.103
tors. eta vs tors. theta energy: -145.866
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: 2, replica: 8
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1433.915042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.915042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.827330 (E_RNA)
where:
Base-Base interactions energy: -943.392
where: short stacking energy: -461.209
Base-Backbone interact. energy: -0.669
local terms energy: -490.766489
where:
bonds (distance) C4'-P energy: -100.144
bonds (distance) P-C4' energy: -95.741
flat angles C4'-P-C4' energy: -96.834
flat angles P-C4'-P energy: -69.663
tors. eta vs tors. theta energy: -128.385
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: 16
Temperature: 1.000000
Total energy: -1360.668771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.668771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.775757 (E_RNA)
where:
Base-Base interactions energy: -899.151
where: short stacking energy: -456.327
Base-Backbone interact. energy: 0.162
local terms energy: -462.786869
where:
bonds (distance) C4'-P energy: -77.273
bonds (distance) P-C4' energy: -99.891
flat angles C4'-P-C4' energy: -99.988
flat angles P-C4'-P energy: -59.312
tors. eta vs tors. theta energy: -126.324
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: 4, replica: 1
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1302.639534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.639534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.150388 (E_RNA)
where:
Base-Base interactions energy: -852.896
where: short stacking energy: -395.182
Base-Backbone interact. energy: -0.545
local terms energy: -456.709436
where:
bonds (distance) C4'-P energy: -93.134
bonds (distance) P-C4' energy: -87.248
flat angles C4'-P-C4' energy: -99.096
flat angles P-C4'-P energy: -68.549
tors. eta vs tors. theta energy: -108.681
Dist. restrs. and SS energy: 7.511 (S_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: 16
Temperature: 1.100000
Total energy: -1204.017912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.017912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.517715 (E_RNA)
where:
Base-Base interactions energy: -766.028
where: short stacking energy: -361.405
Base-Backbone interact. energy: -1.410
local terms energy: -442.079372
where:
bonds (distance) C4'-P energy: -80.737
bonds (distance) P-C4' energy: -101.085
flat angles C4'-P-C4' energy: -100.325
flat angles P-C4'-P energy: -60.658
tors. eta vs tors. theta energy: -99.274
Dist. restrs. and SS energy: 5.500 (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: 7
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -1178.848494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.848494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.814734 (E_RNA)
where:
Base-Base interactions energy: -754.281
where: short stacking energy: -337.562
Base-Backbone interact. energy: 1.798
local terms energy: -428.331962
where:
bonds (distance) C4'-P energy: -92.743
bonds (distance) P-C4' energy: -96.909
flat angles C4'-P-C4' energy: -87.776
flat angles P-C4'-P energy: -55.556
tors. eta vs tors. theta energy: -95.347
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: 7, replica: 10
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -1183.579277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.579277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.266248 (E_RNA)
where:
Base-Base interactions energy: -766.171
where: short stacking energy: -341.599
Base-Backbone interact. energy: 0.660
local terms energy: -419.755195
where:
bonds (distance) C4'-P energy: -87.269
bonds (distance) P-C4' energy: -83.170
flat angles C4'-P-C4' energy: -99.213
flat angles P-C4'-P energy: -56.076
tors. eta vs tors. theta energy: -94.027
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: 3
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -1078.124021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.124021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.549620 (E_RNA)
where:
Base-Base interactions energy: -696.145
where: short stacking energy: -307.927
Base-Backbone interact. energy: -0.809
local terms energy: -382.596217
where:
bonds (distance) C4'-P energy: -82.845
bonds (distance) P-C4' energy: -80.056
flat angles C4'-P-C4' energy: -92.662
flat angles P-C4'-P energy: -49.603
tors. eta vs tors. theta energy: -77.430
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: 9, replica: 5
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -995.786645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.786645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.932239 (E_RNA)
where:
Base-Base interactions energy: -671.316
where: short stacking energy: -283.023
Base-Backbone interact. energy: 0.421
local terms energy: -326.037563
where:
bonds (distance) C4'-P energy: -64.611
bonds (distance) P-C4' energy: -75.333
flat angles C4'-P-C4' energy: -79.350
flat angles P-C4'-P energy: -44.416
tors. eta vs tors. theta energy: -62.328
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: 10, replica: 6
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -1020.973386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.973386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.321127 (E_RNA)
where:
Base-Base interactions energy: -684.178
where: short stacking energy: -292.164
Base-Backbone interact. energy: 0.254
local terms energy: -338.397888
where:
bonds (distance) C4'-P energy: -73.120
bonds (distance) P-C4' energy: -79.030
flat angles C4'-P-C4' energy: -64.749
flat angles P-C4'-P energy: -52.693
tors. eta vs tors. theta energy: -68.805
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: 1, replica: 9
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1533.986855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.986855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.539050 (E_RNA)
where:
Base-Base interactions energy: -1043.594
where: short stacking energy: -471.497
Base-Backbone interact. energy: 2.201
local terms energy: -494.145765
where:
bonds (distance) C4'-P energy: -88.398
bonds (distance) P-C4' energy: -84.614
flat angles C4'-P-C4' energy: -113.847
flat angles P-C4'-P energy: -65.032
tors. eta vs tors. theta energy: -142.255
Dist. restrs. and SS energy: 1.552 (S_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: 17
Temperature: 0.950000
Total energy: -1474.467950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.467950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.283819 (E_RNA)
where:
Base-Base interactions energy: -999.670
where: short stacking energy: -443.033
Base-Backbone interact. energy: -0.067
local terms energy: -475.546633
where:
bonds (distance) C4'-P energy: -101.840
bonds (distance) P-C4' energy: -87.636
flat angles C4'-P-C4' energy: -98.541
flat angles P-C4'-P energy: -63.233
tors. eta vs tors. theta energy: -124.296
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: 3, replica: 2
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1375.458440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.458440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.509090 (E_RNA)
where:
Base-Base interactions energy: -908.581
where: short stacking energy: -460.256
Base-Backbone interact. energy: -0.589
local terms energy: -467.338857
where:
bonds (distance) C4'-P energy: -86.857
bonds (distance) P-C4' energy: -95.820
flat angles C4'-P-C4' energy: -93.195
flat angles P-C4'-P energy: -58.291
tors. eta vs tors. theta energy: -133.176
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: 1
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1289.854061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.854061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.696239 (E_RNA)
where:
Base-Base interactions energy: -850.770
where: short stacking energy: -378.810
Base-Backbone interact. energy: -1.367
local terms energy: -447.559708
where:
bonds (distance) C4'-P energy: -80.079
bonds (distance) P-C4' energy: -90.489
flat angles C4'-P-C4' energy: -102.253
flat angles P-C4'-P energy: -69.066
tors. eta vs tors. theta energy: -105.673
Dist. restrs. and SS energy: 9.842 (S_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: 17
Temperature: 1.100000
Total energy: -1237.141151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.141151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.213386 (E_RNA)
where:
Base-Base interactions energy: -786.673
where: short stacking energy: -388.551
Base-Backbone interact. energy: -0.607
local terms energy: -454.933308
where:
bonds (distance) C4'-P energy: -85.641
bonds (distance) P-C4' energy: -88.583
flat angles C4'-P-C4' energy: -96.641
flat angles P-C4'-P energy: -67.886
tors. eta vs tors. theta energy: -116.182
Dist. restrs. and SS energy: 5.072 (S_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: -1204.012924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.012924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.386303 (E_RNA)
where:
Base-Base interactions energy: -813.222
where: short stacking energy: -351.132
Base-Backbone interact. energy: 0.394
local terms energy: -392.557998
where:
bonds (distance) C4'-P energy: -79.808
bonds (distance) P-C4' energy: -68.295
flat angles C4'-P-C4' energy: -90.128
flat angles P-C4'-P energy: -55.153
tors. eta vs tors. theta energy: -99.175
Dist. restrs. and SS energy: 1.373 (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: 7
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -1114.709671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.709671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.273889 (E_RNA)
where:
Base-Base interactions energy: -703.386
where: short stacking energy: -318.369
Base-Backbone interact. energy: 0.863
local terms energy: -413.751675
where:
bonds (distance) C4'-P energy: -98.178
bonds (distance) P-C4' energy: -77.251
flat angles C4'-P-C4' energy: -95.666
flat angles P-C4'-P energy: -55.407
tors. eta vs tors. theta energy: -87.249
Dist. restrs. and SS energy: 1.564 (S_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: 17
Temperature: 1.250000
Total energy: -1081.611528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.611528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.782121 (E_RNA)
where:
Base-Base interactions energy: -724.470
where: short stacking energy: -309.108
Base-Backbone interact. energy: 0.785
local terms energy: -360.097292
where:
bonds (distance) C4'-P energy: -82.020
bonds (distance) P-C4' energy: -68.115
flat angles C4'-P-C4' energy: -75.308
flat angles P-C4'-P energy: -57.259
tors. eta vs tors. theta energy: -77.395
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: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -985.936482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.936482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.316710 (E_RNA)
where:
Base-Base interactions energy: -653.606
where: short stacking energy: -272.336
Base-Backbone interact. energy: 0.496
local terms energy: -334.206543
where:
bonds (distance) C4'-P energy: -58.902
bonds (distance) P-C4' energy: -76.864
flat angles C4'-P-C4' energy: -72.492
flat angles P-C4'-P energy: -53.217
tors. eta vs tors. theta energy: -72.731
Dist. restrs. and SS energy: 1.380 (S_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: -1023.852093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.852093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.219632 (E_RNA)
where:
Base-Base interactions energy: -674.989
where: short stacking energy: -282.643
Base-Backbone interact. energy: -1.258
local terms energy: -349.972812
where:
bonds (distance) C4'-P energy: -65.967
bonds (distance) P-C4' energy: -89.908
flat angles C4'-P-C4' energy: -73.205
flat angles P-C4'-P energy: -53.012
tors. eta vs tors. theta energy: -67.882
Dist. restrs. and SS energy: 2.368 (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: 9
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1556.147712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.147712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.204834 (E_RNA)
where:
Base-Base interactions energy: -1049.384
where: short stacking energy: -489.763
Base-Backbone interact. energy: -1.952
local terms energy: -505.868796
where:
bonds (distance) C4'-P energy: -95.875
bonds (distance) P-C4' energy: -104.750
flat angles C4'-P-C4' energy: -100.631
flat angles P-C4'-P energy: -66.512
tors. eta vs tors. theta energy: -138.101
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: 2, replica: 8
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1443.627601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.627601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.990402 (E_RNA)
where:
Base-Base interactions energy: -945.169
where: short stacking energy: -448.138
Base-Backbone interact. energy: -1.186
local terms energy: -498.635291
where:
bonds (distance) C4'-P energy: -99.299
bonds (distance) P-C4' energy: -91.248
flat angles C4'-P-C4' energy: -107.660
flat angles P-C4'-P energy: -65.423
tors. eta vs tors. theta energy: -135.006
Dist. restrs. and SS energy: 1.363 (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: 2
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1369.862900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.862900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.210201 (E_RNA)
where:
Base-Base interactions energy: -891.660
where: short stacking energy: -420.805
Base-Backbone interact. energy: -1.599
local terms energy: -476.952043
where:
bonds (distance) C4'-P energy: -85.153
bonds (distance) P-C4' energy: -100.440
flat angles C4'-P-C4' energy: -107.774
flat angles P-C4'-P energy: -59.902
tors. eta vs tors. theta energy: -123.683
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: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1254.884667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.884667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.371148 (E_RNA)
where:
Base-Base interactions energy: -828.994
where: short stacking energy: -395.083
Base-Backbone interact. energy: 1.343
local terms energy: -436.719894
where:
bonds (distance) C4'-P energy: -92.670
bonds (distance) P-C4' energy: -85.276
flat angles C4'-P-C4' energy: -96.301
flat angles P-C4'-P energy: -57.885
tors. eta vs tors. theta energy: -104.588
Dist. restrs. and SS energy: 9.486 (S_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: -1276.789888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.789888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.072548 (E_RNA)
where:
Base-Base interactions energy: -859.172
where: short stacking energy: -372.128
Base-Backbone interact. energy: 0.438
local terms energy: -419.338257
where:
bonds (distance) C4'-P energy: -79.414
bonds (distance) P-C4' energy: -94.721
flat angles C4'-P-C4' energy: -94.617
flat angles P-C4'-P energy: -53.479
tors. eta vs tors. theta energy: -97.106
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: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -1194.101892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.101892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.825373 (E_RNA)
where:
Base-Base interactions energy: -774.111
where: short stacking energy: -351.672
Base-Backbone interact. energy: -1.103
local terms energy: -425.611714
where:
bonds (distance) C4'-P energy: -98.430
bonds (distance) P-C4' energy: -85.735
flat angles C4'-P-C4' energy: -91.387
flat angles P-C4'-P energy: -58.854
tors. eta vs tors. theta energy: -91.206
Dist. restrs. and SS energy: 6.723 (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: 3
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -1171.087042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.087042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.413541 (E_RNA)
where:
Base-Base interactions energy: -772.537
where: short stacking energy: -319.095
Base-Backbone interact. energy: -1.147
local terms energy: -399.729888
where:
bonds (distance) C4'-P energy: -83.935
bonds (distance) P-C4' energy: -87.342
flat angles C4'-P-C4' energy: -92.155
flat angles P-C4'-P energy: -58.743
tors. eta vs tors. theta energy: -77.555
Dist. restrs. and SS energy: 2.326 (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: 7
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -1046.801728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.801728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.266072 (E_RNA)
where:
Base-Base interactions energy: -685.012
where: short stacking energy: -281.823
Base-Backbone interact. energy: -1.479
local terms energy: -362.775208
where:
bonds (distance) C4'-P energy: -92.380
bonds (distance) P-C4' energy: -72.647
flat angles C4'-P-C4' energy: -72.659
flat angles P-C4'-P energy: -50.676
tors. eta vs tors. theta energy: -74.413
Dist. restrs. and SS energy: 2.464 (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: 6
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -1039.406432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.406432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.356635 (E_RNA)
where:
Base-Base interactions energy: -686.962
where: short stacking energy: -289.354
Base-Backbone interact. energy: -0.723
local terms energy: -352.671564
where:
bonds (distance) C4'-P energy: -74.868
bonds (distance) P-C4' energy: -74.185
flat angles C4'-P-C4' energy: -85.888
flat angles P-C4'-P energy: -61.590
tors. eta vs tors. theta energy: -56.140
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: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -1012.312103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.312103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.203589 (E_RNA)
where:
Base-Base interactions energy: -656.083
where: short stacking energy: -273.862
Base-Backbone interact. energy: 0.886
local terms energy: -359.006605
where:
bonds (distance) C4'-P energy: -73.086
bonds (distance) P-C4' energy: -82.756
flat angles C4'-P-C4' energy: -84.957
flat angles P-C4'-P energy: -45.989
tors. eta vs tors. theta energy: -72.219
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: 1, replica: 9
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1608.089243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.089243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.304989 (E_RNA)
where:
Base-Base interactions energy: -1100.649
where: short stacking energy: -503.169
Base-Backbone interact. energy: 0.114
local terms energy: -508.770425
where:
bonds (distance) C4'-P energy: -97.798
bonds (distance) P-C4' energy: -87.354
flat angles C4'-P-C4' energy: -108.008
flat angles P-C4'-P energy: -72.301
tors. eta vs tors. theta energy: -143.310
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: 2, replica: 8
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1437.956466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.956466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.661296 (E_RNA)
where:
Base-Base interactions energy: -936.275
where: short stacking energy: -415.214
Base-Backbone interact. energy: -0.558
local terms energy: -502.828863
where:
bonds (distance) C4'-P energy: -93.811
bonds (distance) P-C4' energy: -100.221
flat angles C4'-P-C4' energy: -100.525
flat angles P-C4'-P energy: -84.721
tors. eta vs tors. theta energy: -123.551
Dist. restrs. and SS energy: 1.705 (S_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: 19
Temperature: 1.000000
Total energy: -1349.594624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.594624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.441763 (E_RNA)
where:
Base-Base interactions energy: -885.404
where: short stacking energy: -411.260
Base-Backbone interact. energy: -0.550
local terms energy: -464.488001
where:
bonds (distance) C4'-P energy: -101.124
bonds (distance) P-C4' energy: -85.703
flat angles C4'-P-C4' energy: -99.608
flat angles P-C4'-P energy: -65.618
tors. eta vs tors. theta energy: -112.434
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: 4, replica: 10
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1329.106855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.106855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.633483 (E_RNA)
where:
Base-Base interactions energy: -889.038
where: short stacking energy: -403.460
Base-Backbone interact. energy: -1.172
local terms energy: -439.423788
where:
bonds (distance) C4'-P energy: -74.471
bonds (distance) P-C4' energy: -83.641
flat angles C4'-P-C4' energy: -98.948
flat angles P-C4'-P energy: -70.009
tors. eta vs tors. theta energy: -112.355
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: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -1184.990810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.990810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.980561 (E_RNA)
where:
Base-Base interactions energy: -776.342
where: short stacking energy: -364.344
Base-Backbone interact. energy: -1.746
local terms energy: -419.892681
where:
bonds (distance) C4'-P energy: -88.195
bonds (distance) P-C4' energy: -80.402
flat angles C4'-P-C4' energy: -89.937
flat angles P-C4'-P energy: -63.567
tors. eta vs tors. theta energy: -97.792
Dist. restrs. and SS energy: 12.990 (S_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: -1170.211206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.211206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.659447 (E_RNA)
where:
Base-Base interactions energy: -738.630
where: short stacking energy: -328.381
Base-Backbone interact. energy: -3.850
local terms energy: -431.179235
where:
bonds (distance) C4'-P energy: -85.502
bonds (distance) P-C4' energy: -92.523
flat angles C4'-P-C4' energy: -91.809
flat angles P-C4'-P energy: -68.346
tors. eta vs tors. theta energy: -92.999
Dist. restrs. and SS energy: 3.448 (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: 4
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -1169.109659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.109659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.761335 (E_RNA)
where:
Base-Base interactions energy: -739.384
where: short stacking energy: -332.517
Base-Backbone interact. energy: -0.070
local terms energy: -431.306635
where:
bonds (distance) C4'-P energy: -87.130
bonds (distance) P-C4' energy: -94.222
flat angles C4'-P-C4' energy: -96.042
flat angles P-C4'-P energy: -63.991
tors. eta vs tors. theta energy: -89.921
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: 8, replica: 7
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -1107.083300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.083300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.334253 (E_RNA)
where:
Base-Base interactions energy: -705.826
where: short stacking energy: -328.968
Base-Backbone interact. energy: 1.604
local terms energy: -404.112011
where:
bonds (distance) C4'-P energy: -80.978
bonds (distance) P-C4' energy: -100.590
flat angles C4'-P-C4' energy: -81.955
flat angles P-C4'-P energy: -61.835
tors. eta vs tors. theta energy: -78.754
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: 9, replica: 6
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -1017.075833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.075833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.715909 (E_RNA)
where:
Base-Base interactions energy: -667.252
where: short stacking energy: -293.522
Base-Backbone interact. energy: 1.446
local terms energy: -355.909798
where:
bonds (distance) C4'-P energy: -68.180
bonds (distance) P-C4' energy: -87.931
flat angles C4'-P-C4' energy: -82.506
flat angles P-C4'-P energy: -55.016
tors. eta vs tors. theta energy: -62.276
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -1021.308558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.308558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.498655 (E_RNA)
where:
Base-Base interactions energy: -645.666
where: short stacking energy: -283.457
Base-Backbone interact. energy: -1.056
local terms energy: -375.776786
where:
bonds (distance) C4'-P energy: -71.667
bonds (distance) P-C4' energy: -90.837
flat angles C4'-P-C4' energy: -89.545
flat angles P-C4'-P energy: -49.410
tors. eta vs tors. theta energy: -74.318
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: 9
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1601.307881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.307881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.974205 (E_RNA)
where:
Base-Base interactions energy: -1065.442
where: short stacking energy: -481.302
Base-Backbone interact. energy: -3.102
local terms energy: -533.430029
where:
bonds (distance) C4'-P energy: -88.626
bonds (distance) P-C4' energy: -106.408
flat angles C4'-P-C4' energy: -108.566
flat angles P-C4'-P energy: -83.094
tors. eta vs tors. theta energy: -146.735
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: 2, replica: 8
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1465.510964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.510964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.796856 (E_RNA)
where:
Base-Base interactions energy: -966.477
where: short stacking energy: -471.927
Base-Backbone interact. energy: -1.259
local terms energy: -499.060492
where:
bonds (distance) C4'-P energy: -84.116
bonds (distance) P-C4' energy: -92.352
flat angles C4'-P-C4' energy: -115.126
flat angles P-C4'-P energy: -71.133
tors. eta vs tors. theta energy: -136.334
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: 3, replica: 2
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1394.646122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.646122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.393831 (E_RNA)
where:
Base-Base interactions energy: -947.339
where: short stacking energy: -417.323
Base-Backbone interact. energy: -0.969
local terms energy: -447.085723
where:
bonds (distance) C4'-P energy: -71.796
bonds (distance) P-C4' energy: -93.378
flat angles C4'-P-C4' energy: -100.746
flat angles P-C4'-P energy: -66.744
tors. eta vs tors. theta energy: -114.423
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: 4, replica: 10
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1320.620957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.620957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.436231 (E_RNA)
where:
Base-Base interactions energy: -869.643
where: short stacking energy: -379.487
Base-Backbone interact. energy: -1.900
local terms energy: -449.892415
where:
bonds (distance) C4'-P energy: -94.910
bonds (distance) P-C4' energy: -86.894
flat angles C4'-P-C4' energy: -107.665
flat angles P-C4'-P energy: -56.107
tors. eta vs tors. theta energy: -104.317
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: 1
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1229.708801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.708801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.951785 (E_RNA)
where:
Base-Base interactions energy: -817.131
where: short stacking energy: -354.650
Base-Backbone interact. energy: 2.053
local terms energy: -423.873631
where:
bonds (distance) C4'-P energy: -81.375
bonds (distance) P-C4' energy: -88.536
flat angles C4'-P-C4' energy: -89.574
flat angles P-C4'-P energy: -63.310
tors. eta vs tors. theta energy: -101.078
Dist. restrs. and SS energy: 9.243 (S_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: -1187.820808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.820808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.655493 (E_RNA)
where:
Base-Base interactions energy: -773.215
where: short stacking energy: -341.955
Base-Backbone interact. energy: -0.494
local terms energy: -414.945605
where:
bonds (distance) C4'-P energy: -82.466
bonds (distance) P-C4' energy: -88.935
flat angles C4'-P-C4' energy: -93.659
flat angles P-C4'-P energy: -52.661
tors. eta vs tors. theta energy: -97.224
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: 7, replica: 4
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -1176.818355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.818355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.219557 (E_RNA)
where:
Base-Base interactions energy: -781.962
where: short stacking energy: -337.318
Base-Backbone interact. energy: 0.369
local terms energy: -397.626259
where:
bonds (distance) C4'-P energy: -69.878
bonds (distance) P-C4' energy: -77.807
flat angles C4'-P-C4' energy: -86.876
flat angles P-C4'-P energy: -62.996
tors. eta vs tors. theta energy: -100.069
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: 8, replica: 7
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -1064.326837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.326837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.031713 (E_RNA)
where:
Base-Base interactions energy: -682.324
where: short stacking energy: -276.724
Base-Backbone interact. energy: 1.419
local terms energy: -385.126299
where:
bonds (distance) C4'-P energy: -83.284
bonds (distance) P-C4' energy: -83.275
flat angles C4'-P-C4' energy: -93.801
flat angles P-C4'-P energy: -50.261
tors. eta vs tors. theta energy: -74.506
Dist. restrs. and SS energy: 1.705 (S_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: 20
Temperature: 1.300000
Total energy: -1016.028770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.028770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.026524 (E_RNA)
where:
Base-Base interactions energy: -648.217
where: short stacking energy: -289.018
Base-Backbone interact. energy: -4.119
local terms energy: -365.690515
where:
bonds (distance) C4'-P energy: -74.766
bonds (distance) P-C4' energy: -91.249
flat angles C4'-P-C4' energy: -86.718
flat angles P-C4'-P energy: -54.228
tors. eta vs tors. theta energy: -58.729
Dist. restrs. and SS energy: 1.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -1010.420344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.420344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.792550 (E_RNA)
where:
Base-Base interactions energy: -669.469
where: short stacking energy: -278.635
Base-Backbone interact. energy: 4.211
local terms energy: -346.534416
where:
bonds (distance) C4'-P energy: -73.855
bonds (distance) P-C4' energy: -66.704
flat angles C4'-P-C4' energy: -79.056
flat angles P-C4'-P energy: -47.822
tors. eta vs tors. theta energy: -79.098
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: 1, replica: 9
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1600.889944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.889944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.382776 (E_RNA)
where:
Base-Base interactions energy: -1074.353
where: short stacking energy: -495.069
Base-Backbone interact. energy: -2.124
local terms energy: -525.906751
where:
bonds (distance) C4'-P energy: -94.735
bonds (distance) P-C4' energy: -90.028
flat angles C4'-P-C4' energy: -118.742
flat angles P-C4'-P energy: -76.977
tors. eta vs tors. theta energy: -145.424
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: 2, replica: 8
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1443.882067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.882067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.827751 (E_RNA)
where:
Base-Base interactions energy: -966.009
where: short stacking energy: -428.058
Base-Backbone interact. energy: -2.005
local terms energy: -476.812955
where:
bonds (distance) C4'-P energy: -97.265
bonds (distance) P-C4' energy: -86.814
flat angles C4'-P-C4' energy: -103.643
flat angles P-C4'-P energy: -61.195
tors. eta vs tors. theta energy: -127.897
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: 3, replica: 2
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1423.068150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.068150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.738690 (E_RNA)
where:
Base-Base interactions energy: -932.541
where: short stacking energy: -420.829
Base-Backbone interact. energy: -2.825
local terms energy: -488.373129
where:
bonds (distance) C4'-P energy: -101.407
bonds (distance) P-C4' energy: -96.290
flat angles C4'-P-C4' energy: -93.622
flat angles P-C4'-P energy: -70.682
tors. eta vs tors. theta energy: -126.372
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: 10
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1359.038916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.038916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.451377 (E_RNA)
where:
Base-Base interactions energy: -904.478
where: short stacking energy: -399.929
Base-Backbone interact. energy: -0.530
local terms energy: -455.443822
where:
bonds (distance) C4'-P energy: -88.891
bonds (distance) P-C4' energy: -96.258
flat angles C4'-P-C4' energy: -98.034
flat angles P-C4'-P energy: -53.772
tors. eta vs tors. theta energy: -118.489
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: 5, replica: 1
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -1249.647940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.647940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.752090 (E_RNA)
where:
Base-Base interactions energy: -836.207
where: short stacking energy: -375.957
Base-Backbone interact. energy: -2.208
local terms energy: -424.336942
where:
bonds (distance) C4'-P energy: -85.206
bonds (distance) P-C4' energy: -90.175
flat angles C4'-P-C4' energy: -90.407
flat angles P-C4'-P energy: -55.011
tors. eta vs tors. theta energy: -103.538
Dist. restrs. and SS energy: 13.104 (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: 4
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -1253.961551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.961551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.771342 (E_RNA)
where:
Base-Base interactions energy: -810.911
where: short stacking energy: -352.384
Base-Backbone interact. energy: -2.714
local terms energy: -442.146688
where:
bonds (distance) C4'-P energy: -80.209
bonds (distance) P-C4' energy: -97.329
flat angles C4'-P-C4' energy: -88.939
flat angles P-C4'-P energy: -66.819
tors. eta vs tors. theta energy: -108.851
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: 7, replica: 3
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -1138.408156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.408156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.241268 (E_RNA)
where:
Base-Base interactions energy: -761.202
where: short stacking energy: -329.768
Base-Backbone interact. energy: -0.655
local terms energy: -377.384285
where:
bonds (distance) C4'-P energy: -78.000
bonds (distance) P-C4' energy: -73.645
flat angles C4'-P-C4' energy: -82.936
flat angles P-C4'-P energy: -63.457
tors. eta vs tors. theta energy: -79.346
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: 21
Temperature: 1.250000
Total energy: -1099.046592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.046592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.012766 (E_RNA)
where:
Base-Base interactions energy: -699.610
where: short stacking energy: -309.904
Base-Backbone interact. energy: -2.118
local terms energy: -399.284574
where:
bonds (distance) C4'-P energy: -88.808
bonds (distance) P-C4' energy: -66.929
flat angles C4'-P-C4' energy: -98.027
flat angles P-C4'-P energy: -59.503
tors. eta vs tors. theta energy: -86.017
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: 9, replica: 7
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -1042.992765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.992765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.296457 (E_RNA)
where:
Base-Base interactions energy: -662.826
where: short stacking energy: -268.435
Base-Backbone interact. energy: -0.802
local terms energy: -380.668621
where:
bonds (distance) C4'-P energy: -72.160
bonds (distance) P-C4' energy: -95.659
flat angles C4'-P-C4' energy: -83.893
flat angles P-C4'-P energy: -65.671
tors. eta vs tors. theta energy: -63.286
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: 10, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -1031.545682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.545682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.588862 (E_RNA)
where:
Base-Base interactions energy: -692.165
where: short stacking energy: -299.222
Base-Backbone interact. energy: -1.931
local terms energy: -338.493494
where:
bonds (distance) C4'-P energy: -79.873
bonds (distance) P-C4' energy: -66.976
flat angles C4'-P-C4' energy: -81.840
flat angles P-C4'-P energy: -49.624
tors. eta vs tors. theta energy: -60.181
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: 1, replica: 9
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1579.810017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.810017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.615060 (E_RNA)
where:
Base-Base interactions energy: -1058.068
where: short stacking energy: -479.479
Base-Backbone interact. energy: -3.673
local terms energy: -518.874968
where:
bonds (distance) C4'-P energy: -94.455
bonds (distance) P-C4' energy: -98.468
flat angles C4'-P-C4' energy: -114.965
flat angles P-C4'-P energy: -72.436
tors. eta vs tors. theta energy: -138.550
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: 2, replica: 8
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1495.978583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.978583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.647814 (E_RNA)
where:
Base-Base interactions energy: -987.025
where: short stacking energy: -450.393
Base-Backbone interact. energy: -1.513
local terms energy: -508.109585
where:
bonds (distance) C4'-P energy: -92.122
bonds (distance) P-C4' energy: -89.660
flat angles C4'-P-C4' energy: -110.150
flat angles P-C4'-P energy: -76.942
tors. eta vs tors. theta energy: -139.235
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: 3, replica: 2
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1372.319699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.319699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.294231 (E_RNA)
where:
Base-Base interactions energy: -906.514
where: short stacking energy: -411.198
Base-Backbone interact. energy: 3.013
local terms energy: -469.793171
where:
bonds (distance) C4'-P energy: -85.409
bonds (distance) P-C4' energy: -95.406
flat angles C4'-P-C4' energy: -109.413
flat angles P-C4'-P energy: -63.264
tors. eta vs tors. theta energy: -116.301
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: 4, replica: 10
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1350.783704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.783704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.129342 (E_RNA)
where:
Base-Base interactions energy: -886.050
where: short stacking energy: -395.137
Base-Backbone interact. energy: -0.681
local terms energy: -464.398198
where:
bonds (distance) C4'-P energy: -97.130
bonds (distance) P-C4' energy: -91.529
flat angles C4'-P-C4' energy: -104.917
flat angles P-C4'-P energy: -63.656
tors. eta vs tors. theta energy: -107.165
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: 4
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -1300.152203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.152203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.086308 (E_RNA)
where:
Base-Base interactions energy: -861.805
where: short stacking energy: -383.818
Base-Backbone interact. energy: -0.906
local terms energy: -438.375346
where:
bonds (distance) C4'-P energy: -80.043
bonds (distance) P-C4' energy: -83.085
flat angles C4'-P-C4' energy: -109.117
flat angles P-C4'-P energy: -64.962
tors. eta vs tors. theta energy: -101.169
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: 6, replica: 1
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -1178.587001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.587001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.671423 (E_RNA)
where:
Base-Base interactions energy: -741.991
where: short stacking energy: -340.089
Base-Backbone interact. energy: -0.971
local terms energy: -445.709730
where:
bonds (distance) C4'-P energy: -87.537
bonds (distance) P-C4' energy: -83.297
flat angles C4'-P-C4' energy: -106.321
flat angles P-C4'-P energy: -68.445
tors. eta vs tors. theta energy: -100.109
Dist. restrs. and SS energy: 10.084 (S_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: -1109.709513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.709513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.995581 (E_RNA)
where:
Base-Base interactions energy: -712.857
where: short stacking energy: -317.769
Base-Backbone interact. energy: 0.540
local terms energy: -398.678349
where:
bonds (distance) C4'-P energy: -81.028
bonds (distance) P-C4' energy: -89.164
flat angles C4'-P-C4' energy: -92.322
flat angles P-C4'-P energy: -58.073
tors. eta vs tors. theta energy: -78.090
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: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -1098.621022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.621022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.295227 (E_RNA)
where:
Base-Base interactions energy: -709.848
where: short stacking energy: -309.063
Base-Backbone interact. energy: -3.729
local terms energy: -386.718469
where:
bonds (distance) C4'-P energy: -90.853
bonds (distance) P-C4' energy: -80.906
flat angles C4'-P-C4' energy: -90.067
flat angles P-C4'-P energy: -43.589
tors. eta vs tors. theta energy: -81.304
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: 9, replica: 5
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -1095.607213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.607213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.238705 (E_RNA)
where:
Base-Base interactions energy: -705.808
where: short stacking energy: -304.264
Base-Backbone interact. energy: 0.319
local terms energy: -391.749398
where:
bonds (distance) C4'-P energy: -81.334
bonds (distance) P-C4' energy: -79.129
flat angles C4'-P-C4' energy: -93.225
flat angles P-C4'-P energy: -55.337
tors. eta vs tors. theta energy: -82.724
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: 10, replica: 7
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -993.221738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.221738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.343767 (E_RNA)
where:
Base-Base interactions energy: -655.353
where: short stacking energy: -264.596
Base-Backbone interact. energy: 3.196
local terms energy: -343.186536
where:
bonds (distance) C4'-P energy: -77.375
bonds (distance) P-C4' energy: -70.225
flat angles C4'-P-C4' energy: -70.623
flat angles P-C4'-P energy: -55.005
tors. eta vs tors. theta energy: -69.958
Dist. restrs. and SS energy: 2.122 (S_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: 23
Temperature: 0.900000
Total energy: -1621.070033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.070033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.305454 (E_RNA)
where:
Base-Base interactions energy: -1082.155
where: short stacking energy: -476.547
Base-Backbone interact. energy: -3.014
local terms energy: -537.136553
where:
bonds (distance) C4'-P energy: -97.406
bonds (distance) P-C4' energy: -106.188
flat angles C4'-P-C4' energy: -103.966
flat angles P-C4'-P energy: -78.799
tors. eta vs tors. theta energy: -150.778
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: 2, replica: 8
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1502.532642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.532642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.333536 (E_RNA)
where:
Base-Base interactions energy: -1005.649
where: short stacking energy: -463.886
Base-Backbone interact. energy: 1.838
local terms energy: -499.523473
where:
bonds (distance) C4'-P energy: -93.791
bonds (distance) P-C4' energy: -93.715
flat angles C4'-P-C4' energy: -105.667
flat angles P-C4'-P energy: -66.435
tors. eta vs tors. theta energy: -139.916
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: 3, replica: 2
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1419.844728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.844728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.897299 (E_RNA)
where:
Base-Base interactions energy: -936.411
where: short stacking energy: -445.034
Base-Backbone interact. energy: -1.810
local terms energy: -482.675769
where:
bonds (distance) C4'-P energy: -94.180
bonds (distance) P-C4' energy: -95.050
flat angles C4'-P-C4' energy: -98.400
flat angles P-C4'-P energy: -60.947
tors. eta vs tors. theta energy: -134.099
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: 4, replica: 10
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1345.189298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.189298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.311937 (E_RNA)
where:
Base-Base interactions energy: -892.550
where: short stacking energy: -405.852
Base-Backbone interact. energy: 0.584
local terms energy: -454.345872
where:
bonds (distance) C4'-P energy: -91.428
bonds (distance) P-C4' energy: -96.218
flat angles C4'-P-C4' energy: -101.564
flat angles P-C4'-P energy: -59.979
tors. eta vs tors. theta energy: -105.157
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: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -1325.798282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.798282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.229343 (E_RNA)
where:
Base-Base interactions energy: -867.495
where: short stacking energy: -392.520
Base-Backbone interact. energy: -0.563
local terms energy: -459.171876
where:
bonds (distance) C4'-P energy: -77.208
bonds (distance) P-C4' energy: -98.693
flat angles C4'-P-C4' energy: -99.139
flat angles P-C4'-P energy: -71.609
tors. eta vs tors. theta energy: -112.522
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: 1
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -1139.484235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.484235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.881822 (E_RNA)
where:
Base-Base interactions energy: -712.363
where: short stacking energy: -333.303
Base-Backbone interact. energy: -1.285
local terms energy: -433.233156
where:
bonds (distance) C4'-P energy: -91.929
bonds (distance) P-C4' energy: -97.069
flat angles C4'-P-C4' energy: -89.144
flat angles P-C4'-P energy: -52.213
tors. eta vs tors. theta energy: -102.878
Dist. restrs. and SS energy: 7.398 (S_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: -1113.568667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.568667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.290501 (E_RNA)
where:
Base-Base interactions energy: -727.862
where: short stacking energy: -329.365
Base-Backbone interact. energy: -1.318
local terms energy: -385.110804
where:
bonds (distance) C4'-P energy: -77.291
bonds (distance) P-C4' energy: -82.727
flat angles C4'-P-C4' energy: -81.840
flat angles P-C4'-P energy: -56.669
tors. eta vs tors. theta energy: -86.583
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: 8, replica: 5
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -1077.393793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.393793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.838263 (E_RNA)
where:
Base-Base interactions energy: -683.697
where: short stacking energy: -291.075
Base-Backbone interact. energy: 0.361
local terms energy: -395.502144
where:
bonds (distance) C4'-P energy: -72.857
bonds (distance) P-C4' energy: -96.271
flat angles C4'-P-C4' energy: -89.382
flat angles P-C4'-P energy: -68.426
tors. eta vs tors. theta energy: -68.567
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: 9, replica: 3
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -1019.521466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.521466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.340394 (E_RNA)
where:
Base-Base interactions energy: -662.244
where: short stacking energy: -288.957
Base-Backbone interact. energy: -0.619
local terms energy: -357.476855
where:
bonds (distance) C4'-P energy: -76.926
bonds (distance) P-C4' energy: -88.127
flat angles C4'-P-C4' energy: -86.188
flat angles P-C4'-P energy: -48.957
tors. eta vs tors. theta energy: -57.279
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: 10, replica: 7
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -1018.131103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.131103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.016030 (E_RNA)
where:
Base-Base interactions energy: -668.867
where: short stacking energy: -297.067
Base-Backbone interact. energy: 2.357
local terms energy: -353.505783
where:
bonds (distance) C4'-P energy: -70.200
bonds (distance) P-C4' energy: -85.705
flat angles C4'-P-C4' energy: -90.518
flat angles P-C4'-P energy: -36.851
tors. eta vs tors. theta energy: -70.231
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: 1, replica: 9
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1626.086895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.086895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.682969 (E_RNA)
where:
Base-Base interactions energy: -1098.922
where: short stacking energy: -474.157
Base-Backbone interact. energy: 0.728
local terms energy: -528.488851
where:
bonds (distance) C4'-P energy: -92.957
bonds (distance) P-C4' energy: -95.328
flat angles C4'-P-C4' energy: -114.525
flat angles P-C4'-P energy: -81.430
tors. eta vs tors. theta energy: -144.250
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: 8
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1559.050083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.050083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.048598 (E_RNA)
where:
Base-Base interactions energy: -1054.900
where: short stacking energy: -476.772
Base-Backbone interact. energy: 6.115
local terms energy: -512.262887
where:
bonds (distance) C4'-P energy: -86.044
bonds (distance) P-C4' energy: -95.755
flat angles C4'-P-C4' energy: -108.413
flat angles P-C4'-P energy: -71.586
tors. eta vs tors. theta energy: -150.465
Dist. restrs. and SS energy: 1.999 (S_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: 24
Temperature: 1.000000
Total energy: -1356.952969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.952969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.119352 (E_RNA)
where:
Base-Base interactions energy: -921.980
where: short stacking energy: -402.439
Base-Backbone interact. energy: -1.473
local terms energy: -434.665531
where:
bonds (distance) C4'-P energy: -80.907
bonds (distance) P-C4' energy: -84.766
flat angles C4'-P-C4' energy: -97.563
flat angles P-C4'-P energy: -60.310
tors. eta vs tors. theta energy: -111.119
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: 4, replica: 2
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1378.688021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.688021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.706612 (E_RNA)
where:
Base-Base interactions energy: -908.469
where: short stacking energy: -407.786
Base-Backbone interact. energy: 0.011
local terms energy: -471.249098
where:
bonds (distance) C4'-P energy: -80.689
bonds (distance) P-C4' energy: -83.259
flat angles C4'-P-C4' energy: -115.078
flat angles P-C4'-P energy: -71.152
tors. eta vs tors. theta energy: -121.070
Dist. restrs. and SS energy: 1.019 (S_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: 24
Temperature: 1.100000
Total energy: -1324.607774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.607774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.975938 (E_RNA)
where:
Base-Base interactions energy: -877.435
where: short stacking energy: -390.092
Base-Backbone interact. energy: 1.164
local terms energy: -448.705100
where:
bonds (distance) C4'-P energy: -88.347
bonds (distance) P-C4' energy: -89.948
flat angles C4'-P-C4' energy: -100.596
flat angles P-C4'-P energy: -62.013
tors. eta vs tors. theta energy: -107.801
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: 24
Temperature: 1.150000
Total energy: -1154.653332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.653332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.732089 (E_RNA)
where:
Base-Base interactions energy: -759.869
where: short stacking energy: -349.212
Base-Backbone interact. energy: -1.489
local terms energy: -403.373563
where:
bonds (distance) C4'-P energy: -88.221
bonds (distance) P-C4' energy: -82.385
flat angles C4'-P-C4' energy: -90.192
flat angles P-C4'-P energy: -49.126
tors. eta vs tors. theta energy: -93.449
Dist. restrs. and SS energy: 10.079 (S_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: 24
Temperature: 1.200000
Total energy: -1155.285488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.285488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.740008 (E_RNA)
where:
Base-Base interactions energy: -732.417
where: short stacking energy: -327.497
Base-Backbone interact. energy: -1.309
local terms energy: -423.014524
where:
bonds (distance) C4'-P energy: -90.629
bonds (distance) P-C4' energy: -96.616
flat angles C4'-P-C4' energy: -98.554
flat angles P-C4'-P energy: -59.773
tors. eta vs tors. theta energy: -77.442
Dist. restrs. and SS energy: 1.455 (S_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: 24
Temperature: 1.250000
Total energy: -1088.214753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.214753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.035094 (E_RNA)
where:
Base-Base interactions energy: -729.961
where: short stacking energy: -315.288
Base-Backbone interact. energy: -3.667
local terms energy: -356.407568
where:
bonds (distance) C4'-P energy: -77.082
bonds (distance) P-C4' energy: -64.611
flat angles C4'-P-C4' energy: -88.401
flat angles P-C4'-P energy: -50.615
tors. eta vs tors. theta energy: -75.698
Dist. restrs. and SS energy: 1.820 (S_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: 24
Temperature: 1.300000
Total energy: -1036.959816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.959816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.310826 (E_RNA)
where:
Base-Base interactions energy: -662.471
where: short stacking energy: -260.415
Base-Backbone interact. energy: 1.639
local terms energy: -377.478852
where:
bonds (distance) C4'-P energy: -74.199
bonds (distance) P-C4' energy: -92.525
flat angles C4'-P-C4' energy: -86.427
flat angles P-C4'-P energy: -59.332
tors. eta vs tors. theta energy: -64.996
Dist. restrs. and SS energy: 1.351 (S_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: 24
Temperature: 1.350000
Total energy: -1003.157702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.157702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.276142 (E_RNA)
where:
Base-Base interactions energy: -678.073
where: short stacking energy: -285.818
Base-Backbone interact. energy: 1.299
local terms energy: -329.502298
where:
bonds (distance) C4'-P energy: -79.572
bonds (distance) P-C4' energy: -58.837
flat angles C4'-P-C4' energy: -80.322
flat angles P-C4'-P energy: -51.253
tors. eta vs tors. theta energy: -59.519
Dist. restrs. and SS energy: 3.118 (S_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: 25
Temperature: 0.900000
Total energy: -1652.849221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.849221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.770116 (E_RNA)
where:
Base-Base interactions energy: -1119.742
where: short stacking energy: -481.838
Base-Backbone interact. energy: -1.788
local terms energy: -532.239879
where:
bonds (distance) C4'-P energy: -102.283
bonds (distance) P-C4' energy: -108.033
flat angles C4'-P-C4' energy: -101.174
flat angles P-C4'-P energy: -71.811
tors. eta vs tors. theta energy: -148.938
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: 8
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1561.082502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.082502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.118517 (E_RNA)
where:
Base-Base interactions energy: -1046.209
where: short stacking energy: -448.768
Base-Backbone interact. energy: -1.393
local terms energy: -514.516312
where:
bonds (distance) C4'-P energy: -97.412
bonds (distance) P-C4' energy: -98.262
flat angles C4'-P-C4' energy: -110.575
flat angles P-C4'-P energy: -70.437
tors. eta vs tors. theta energy: -137.831
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: 3, replica: 10
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1422.037051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.037051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.261713 (E_RNA)
where:
Base-Base interactions energy: -943.731
where: short stacking energy: -454.403
Base-Backbone interact. energy: 0.384
local terms energy: -478.914577
where:
bonds (distance) C4'-P energy: -79.655
bonds (distance) P-C4' energy: -93.663
flat angles C4'-P-C4' energy: -102.606
flat angles P-C4'-P energy: -77.366
tors. eta vs tors. theta energy: -125.625
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: 2
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1357.919287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.919287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.492206 (E_RNA)
where:
Base-Base interactions energy: -899.046
where: short stacking energy: -404.491
Base-Backbone interact. energy: -0.336
local terms energy: -459.110984
where:
bonds (distance) C4'-P energy: -83.994
bonds (distance) P-C4' energy: -87.520
flat angles C4'-P-C4' energy: -102.070
flat angles P-C4'-P energy: -78.999
tors. eta vs tors. theta energy: -106.529
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: 5, replica: 4
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -1322.765168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.765168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.090040 (E_RNA)
where:
Base-Base interactions energy: -868.352
where: short stacking energy: -386.462
Base-Backbone interact. energy: -0.777
local terms energy: -454.961210
where:
bonds (distance) C4'-P energy: -81.745
bonds (distance) P-C4' energy: -104.103
flat angles C4'-P-C4' energy: -98.287
flat angles P-C4'-P energy: -62.133
tors. eta vs tors. theta energy: -108.694
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: 6, replica: 1
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -1182.025957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.025957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.139637 (E_RNA)
where:
Base-Base interactions energy: -749.476
where: short stacking energy: -353.748
Base-Backbone interact. energy: -1.170
local terms energy: -435.493328
where:
bonds (distance) C4'-P energy: -93.681
bonds (distance) P-C4' energy: -88.097
flat angles C4'-P-C4' energy: -94.179
flat angles P-C4'-P energy: -51.705
tors. eta vs tors. theta energy: -107.832
Dist. restrs. and SS energy: 4.114 (S_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: 25
Temperature: 1.200000
Total energy: -1111.857563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.857563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.111922 (E_RNA)
where:
Base-Base interactions energy: -721.619
where: short stacking energy: -304.773
Base-Backbone interact. energy: -0.910
local terms energy: -390.583250
where:
bonds (distance) C4'-P energy: -70.521
bonds (distance) P-C4' energy: -100.526
flat angles C4'-P-C4' energy: -87.305
flat angles P-C4'-P energy: -59.560
tors. eta vs tors. theta energy: -72.672
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: 8, replica: 3
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -1083.615198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.615198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.421440 (E_RNA)
where:
Base-Base interactions energy: -721.214
where: short stacking energy: -295.507
Base-Backbone interact. energy: 0.011
local terms energy: -363.217925
where:
bonds (distance) C4'-P energy: -92.480
bonds (distance) P-C4' energy: -77.013
flat angles C4'-P-C4' energy: -72.725
flat angles P-C4'-P energy: -44.373
tors. eta vs tors. theta energy: -76.627
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: 9, replica: 6
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -1054.803351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.803351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.265653 (E_RNA)
where:
Base-Base interactions energy: -693.218
where: short stacking energy: -280.852
Base-Backbone interact. energy: -2.679
local terms energy: -361.368449
where:
bonds (distance) C4'-P energy: -83.329
bonds (distance) P-C4' energy: -61.843
flat angles C4'-P-C4' energy: -85.188
flat angles P-C4'-P energy: -56.030
tors. eta vs tors. theta energy: -74.978
Dist. restrs. and SS energy: 2.462 (S_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: 25
Temperature: 1.350000
Total energy: -1026.379463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.379463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.087531 (E_RNA)
where:
Base-Base interactions energy: -682.903
where: short stacking energy: -263.127
Base-Backbone interact. energy: 0.112
local terms energy: -344.296295
where:
bonds (distance) C4'-P energy: -68.911
bonds (distance) P-C4' energy: -68.019
flat angles C4'-P-C4' energy: -76.963
flat angles P-C4'-P energy: -59.054
tors. eta vs tors. theta energy: -71.350
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: 1, replica: 9
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1658.813264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.813264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.340745 (E_RNA)
where:
Base-Base interactions energy: -1127.235
where: short stacking energy: -492.534
Base-Backbone interact. energy: 1.205
local terms energy: -534.310695
where:
bonds (distance) C4'-P energy: -96.862
bonds (distance) P-C4' energy: -96.241
flat angles C4'-P-C4' energy: -114.988
flat angles P-C4'-P energy: -74.887
tors. eta vs tors. theta energy: -151.333
Dist. restrs. and SS energy: 1.527 (S_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: 26
Temperature: 0.950000
Total energy: -1539.248414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.248414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.292327 (E_RNA)
where:
Base-Base interactions energy: -1023.455
where: short stacking energy: -450.297
Base-Backbone interact. energy: 0.793
local terms energy: -517.630775
where:
bonds (distance) C4'-P energy: -99.586
bonds (distance) P-C4' energy: -95.934
flat angles C4'-P-C4' energy: -109.701
flat angles P-C4'-P energy: -76.154
tors. eta vs tors. theta energy: -136.256
Dist. restrs. and SS energy: 1.044 (S_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: 26
Temperature: 1.000000
Total energy: -1366.259255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.259255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.825050 (E_RNA)
where:
Base-Base interactions energy: -906.129
where: short stacking energy: -396.058
Base-Backbone interact. energy: -0.704
local terms energy: -459.991902
where:
bonds (distance) C4'-P energy: -86.628
bonds (distance) P-C4' energy: -89.294
flat angles C4'-P-C4' energy: -106.698
flat angles P-C4'-P energy: -71.706
tors. eta vs tors. theta energy: -105.666
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: 4, replica: 2
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1303.049834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.049834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.537359 (E_RNA)
where:
Base-Base interactions energy: -852.509
where: short stacking energy: -398.192
Base-Backbone interact. energy: -2.494
local terms energy: -449.535109
where:
bonds (distance) C4'-P energy: -84.947
bonds (distance) P-C4' energy: -93.251
flat angles C4'-P-C4' energy: -97.066
flat angles P-C4'-P energy: -68.657
tors. eta vs tors. theta energy: -105.614
Dist. restrs. and SS energy: 1.488 (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: 4
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1332.246637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.246637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.975557 (E_RNA)
where:
Base-Base interactions energy: -875.732
where: short stacking energy: -405.056
Base-Backbone interact. energy: -0.155
local terms energy: -459.087901
where:
bonds (distance) C4'-P energy: -75.675
bonds (distance) P-C4' energy: -93.207
flat angles C4'-P-C4' energy: -98.410
flat angles P-C4'-P energy: -67.897
tors. eta vs tors. theta energy: -123.899
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: 6, replica: 1
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -1192.682223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.682223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.435753 (E_RNA)
where:
Base-Base interactions energy: -789.361
where: short stacking energy: -350.098
Base-Backbone interact. energy: 0.032
local terms energy: -409.106979
where:
bonds (distance) C4'-P energy: -67.825
bonds (distance) P-C4' energy: -81.149
flat angles C4'-P-C4' energy: -101.157
flat angles P-C4'-P energy: -61.836
tors. eta vs tors. theta energy: -97.140
Dist. restrs. and SS energy: 5.754 (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: 5
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -1146.507689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.507689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.773578 (E_RNA)
where:
Base-Base interactions energy: -732.984
where: short stacking energy: -353.578
Base-Backbone interact. energy: -1.702
local terms energy: -415.088016
where:
bonds (distance) C4'-P energy: -77.491
bonds (distance) P-C4' energy: -85.515
flat angles C4'-P-C4' energy: -95.615
flat angles P-C4'-P energy: -63.110
tors. eta vs tors. theta energy: -93.358
Dist. restrs. and SS energy: 3.266 (S_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: 26
Temperature: 1.250000
Total energy: -1098.893706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.893706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.071605 (E_RNA)
where:
Base-Base interactions energy: -734.053
where: short stacking energy: -314.668
Base-Backbone interact. energy: -1.253
local terms energy: -364.765711
where:
bonds (distance) C4'-P energy: -85.385
bonds (distance) P-C4' energy: -79.773
flat angles C4'-P-C4' energy: -76.358
flat angles P-C4'-P energy: -45.224
tors. eta vs tors. theta energy: -78.026
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: 9, replica: 7
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -1035.131947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.131947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.349507 (E_RNA)
where:
Base-Base interactions energy: -685.899
where: short stacking energy: -291.884
Base-Backbone interact. energy: 2.360
local terms energy: -352.810336
where:
bonds (distance) C4'-P energy: -61.670
bonds (distance) P-C4' energy: -84.505
flat angles C4'-P-C4' energy: -80.623
flat angles P-C4'-P energy: -50.126
tors. eta vs tors. theta energy: -75.886
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: 10, replica: 6
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -1000.702838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.702838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.027539 (E_RNA)
where:
Base-Base interactions energy: -649.424
where: short stacking energy: -264.533
Base-Backbone interact. energy: -0.398
local terms energy: -354.205707
where:
bonds (distance) C4'-P energy: -69.146
bonds (distance) P-C4' energy: -95.131
flat angles C4'-P-C4' energy: -78.946
flat angles P-C4'-P energy: -49.549
tors. eta vs tors. theta energy: -61.433
Dist. restrs. and SS energy: 3.325 (S_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: 27
Temperature: 0.900000
Total energy: -1645.671440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.671440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.091428 (E_RNA)
where:
Base-Base interactions energy: -1097.397
where: short stacking energy: -490.511
Base-Backbone interact. energy: -4.964
local terms energy: -544.730741
where:
bonds (distance) C4'-P energy: -103.369
bonds (distance) P-C4' energy: -104.342
flat angles C4'-P-C4' energy: -113.749
flat angles P-C4'-P energy: -67.833
tors. eta vs tors. theta energy: -155.438
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: 2, replica: 8
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1537.174047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.174047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.501857 (E_RNA)
where:
Base-Base interactions energy: -1012.153
where: short stacking energy: -448.747
Base-Backbone interact. energy: -0.598
local terms energy: -525.750985
where:
bonds (distance) C4'-P energy: -91.335
bonds (distance) P-C4' energy: -104.290
flat angles C4'-P-C4' energy: -107.850
flat angles P-C4'-P energy: -79.641
tors. eta vs tors. theta energy: -142.635
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: 3, replica: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1383.769457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.769457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.382242 (E_RNA)
where:
Base-Base interactions energy: -904.734
where: short stacking energy: -412.965
Base-Backbone interact. energy: -1.363
local terms energy: -479.284931
where:
bonds (distance) C4'-P energy: -105.357
bonds (distance) P-C4' energy: -87.355
flat angles C4'-P-C4' energy: -103.761
flat angles P-C4'-P energy: -68.366
tors. eta vs tors. theta energy: -114.447
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: 4, replica: 4
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1348.255342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.255342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.295070 (E_RNA)
where:
Base-Base interactions energy: -874.851
where: short stacking energy: -361.155
Base-Backbone interact. energy: -0.878
local terms energy: -473.565945
where:
bonds (distance) C4'-P energy: -99.068
bonds (distance) P-C4' energy: -100.918
flat angles C4'-P-C4' energy: -102.663
flat angles P-C4'-P energy: -66.814
tors. eta vs tors. theta energy: -104.104
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: 2
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1260.782981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.782981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.928519 (E_RNA)
where:
Base-Base interactions energy: -824.533
where: short stacking energy: -372.726
Base-Backbone interact. energy: -1.198
local terms energy: -436.197403
where:
bonds (distance) C4'-P energy: -85.756
bonds (distance) P-C4' energy: -89.145
flat angles C4'-P-C4' energy: -95.360
flat angles P-C4'-P energy: -61.642
tors. eta vs tors. theta energy: -104.295
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: 6, replica: 5
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -1194.650037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.650037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.469556 (E_RNA)
where:
Base-Base interactions energy: -766.920
where: short stacking energy: -342.069
Base-Backbone interact. energy: -0.888
local terms energy: -427.662125
where:
bonds (distance) C4'-P energy: -78.601
bonds (distance) P-C4' energy: -93.620
flat angles C4'-P-C4' energy: -95.229
flat angles P-C4'-P energy: -63.401
tors. eta vs tors. theta energy: -96.812
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: 7, replica: 1
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -1109.435336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.435336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.862993 (E_RNA)
where:
Base-Base interactions energy: -734.167
where: short stacking energy: -340.436
Base-Backbone interact. energy: -2.943
local terms energy: -378.752558
where:
bonds (distance) C4'-P energy: -69.927
bonds (distance) P-C4' energy: -90.438
flat angles C4'-P-C4' energy: -85.913
flat angles P-C4'-P energy: -39.549
tors. eta vs tors. theta energy: -92.926
Dist. restrs. and SS energy: 6.428 (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: 7
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -1073.599624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.599624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.062414 (E_RNA)
where:
Base-Base interactions energy: -705.320
where: short stacking energy: -312.942
Base-Backbone interact. energy: 0.366
local terms energy: -372.108691
where:
bonds (distance) C4'-P energy: -63.251
bonds (distance) P-C4' energy: -92.202
flat angles C4'-P-C4' energy: -88.595
flat angles P-C4'-P energy: -56.497
tors. eta vs tors. theta energy: -71.564
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: 27
Temperature: 1.300000
Total energy: -1071.632640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.632640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.031998 (E_RNA)
where:
Base-Base interactions energy: -681.475
where: short stacking energy: -286.752
Base-Backbone interact. energy: -2.080
local terms energy: -389.476343
where:
bonds (distance) C4'-P energy: -60.872
bonds (distance) P-C4' energy: -90.922
flat angles C4'-P-C4' energy: -104.243
flat angles P-C4'-P energy: -62.929
tors. eta vs tors. theta energy: -70.510
Dist. restrs. and SS energy: 1.399 (S_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: 27
Temperature: 1.350000
Total energy: -1022.494214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.494214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.326046 (E_RNA)
where:
Base-Base interactions energy: -677.518
where: short stacking energy: -292.284
Base-Backbone interact. energy: 0.423
local terms energy: -347.230400
where:
bonds (distance) C4'-P energy: -64.756
bonds (distance) P-C4' energy: -70.475
flat angles C4'-P-C4' energy: -76.160
flat angles P-C4'-P energy: -64.184
tors. eta vs tors. theta energy: -71.656
Dist. restrs. and SS energy: 1.832 (S_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: 28
Temperature: 0.900000
Total energy: -1660.128414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.128414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.591197 (E_RNA)
where:
Base-Base interactions energy: -1127.443
where: short stacking energy: -503.554
Base-Backbone interact. energy: -1.729
local terms energy: -533.418634
where:
bonds (distance) C4'-P energy: -95.579
bonds (distance) P-C4' energy: -101.186
flat angles C4'-P-C4' energy: -108.475
flat angles P-C4'-P energy: -77.114
tors. eta vs tors. theta energy: -151.065
Dist. restrs. and SS energy: 2.463 (S_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: 28
Temperature: 0.950000
Total energy: -1562.995906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.995906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.959889 (E_RNA)
where:
Base-Base interactions energy: -1031.956
where: short stacking energy: -460.321
Base-Backbone interact. energy: -1.768
local terms energy: -530.235512
where:
bonds (distance) C4'-P energy: -99.754
bonds (distance) P-C4' energy: -97.538
flat angles C4'-P-C4' energy: -115.276
flat angles P-C4'-P energy: -76.870
tors. eta vs tors. theta energy: -140.798
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: 3, replica: 10
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1378.164039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.164039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.517177 (E_RNA)
where:
Base-Base interactions energy: -902.942
where: short stacking energy: -431.183
Base-Backbone interact. energy: 0.221
local terms energy: -476.796091
where:
bonds (distance) C4'-P energy: -82.025
bonds (distance) P-C4' energy: -89.583
flat angles C4'-P-C4' energy: -106.646
flat angles P-C4'-P energy: -66.629
tors. eta vs tors. theta energy: -131.914
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: 4, replica: 4
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1376.899482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.899482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.925670 (E_RNA)
where:
Base-Base interactions energy: -926.838
where: short stacking energy: -423.308
Base-Backbone interact. energy: 0.244
local terms energy: -451.332211
where:
bonds (distance) C4'-P energy: -86.015
bonds (distance) P-C4' energy: -82.139
flat angles C4'-P-C4' energy: -96.931
flat angles P-C4'-P energy: -67.610
tors. eta vs tors. theta energy: -118.636
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: 5, replica: 2
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1341.800179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.800179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.748838 (E_RNA)
where:
Base-Base interactions energy: -881.121
where: short stacking energy: -390.658
Base-Backbone interact. energy: -0.935
local terms energy: -460.692426
where:
bonds (distance) C4'-P energy: -84.017
bonds (distance) P-C4' energy: -81.095
flat angles C4'-P-C4' energy: -100.881
flat angles P-C4'-P energy: -72.778
tors. eta vs tors. theta energy: -121.921
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: 6, replica: 5
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -1172.927303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.927303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.736574 (E_RNA)
where:
Base-Base interactions energy: -781.743
where: short stacking energy: -360.244
Base-Backbone interact. energy: 2.305
local terms energy: -394.299306
where:
bonds (distance) C4'-P energy: -77.024
bonds (distance) P-C4' energy: -94.252
flat angles C4'-P-C4' energy: -82.010
flat angles P-C4'-P energy: -50.405
tors. eta vs tors. theta energy: -90.608
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: 7, replica: 1
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -1150.733799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.733799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.290827 (E_RNA)
where:
Base-Base interactions energy: -755.853
where: short stacking energy: -327.031
Base-Backbone interact. energy: 0.473
local terms energy: -397.910285
where:
bonds (distance) C4'-P energy: -90.410
bonds (distance) P-C4' energy: -71.108
flat angles C4'-P-C4' energy: -95.276
flat angles P-C4'-P energy: -60.763
tors. eta vs tors. theta energy: -80.353
Dist. restrs. and SS energy: 2.557 (S_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: 28
Temperature: 1.250000
Total energy: -1076.710312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.710312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.073351 (E_RNA)
where:
Base-Base interactions energy: -697.162
where: short stacking energy: -318.702
Base-Backbone interact. energy: -1.379
local terms energy: -380.532283
where:
bonds (distance) C4'-P energy: -77.599
bonds (distance) P-C4' energy: -86.611
flat angles C4'-P-C4' energy: -72.709
flat angles P-C4'-P energy: -49.904
tors. eta vs tors. theta energy: -93.709
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: 9, replica: 6
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -1105.673725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.673725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.338250 (E_RNA)
where:
Base-Base interactions energy: -727.201
where: short stacking energy: -327.255
Base-Backbone interact. energy: -0.826
local terms energy: -379.311288
where:
bonds (distance) C4'-P energy: -78.363
bonds (distance) P-C4' energy: -71.285
flat angles C4'-P-C4' energy: -95.288
flat angles P-C4'-P energy: -53.536
tors. eta vs tors. theta energy: -80.840
Dist. restrs. and SS energy: 1.665 (S_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: 28
Temperature: 1.350000
Total energy: -1041.716538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.716538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.240013 (E_RNA)
where:
Base-Base interactions energy: -691.445
where: short stacking energy: -262.732
Base-Backbone interact. energy: -1.753
local terms energy: -349.041919
where:
bonds (distance) C4'-P energy: -78.765
bonds (distance) P-C4' energy: -86.134
flat angles C4'-P-C4' energy: -75.634
flat angles P-C4'-P energy: -49.417
tors. eta vs tors. theta energy: -59.092
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: 1, replica: 9
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1676.505014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.505014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.567551 (E_RNA)
where:
Base-Base interactions energy: -1119.899
where: short stacking energy: -488.479
Base-Backbone interact. energy: -2.242
local terms energy: -555.427383
where:
bonds (distance) C4'-P energy: -103.582
bonds (distance) P-C4' energy: -100.231
flat angles C4'-P-C4' energy: -119.741
flat angles P-C4'-P energy: -74.872
tors. eta vs tors. theta energy: -157.001
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: 2, replica: 8
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1533.035608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.035608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.998348 (E_RNA)
where:
Base-Base interactions energy: -1026.648
where: short stacking energy: -463.694
Base-Backbone interact. energy: -0.178
local terms energy: -507.172202
where:
bonds (distance) C4'-P energy: -81.920
bonds (distance) P-C4' energy: -95.099
flat angles C4'-P-C4' energy: -112.209
flat angles P-C4'-P energy: -69.254
tors. eta vs tors. theta energy: -148.690
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: 10
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1374.160214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.160214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.865367 (E_RNA)
where:
Base-Base interactions energy: -905.284
where: short stacking energy: -398.215
Base-Backbone interact. energy: 2.773
local terms energy: -472.354293
where:
bonds (distance) C4'-P energy: -101.089
bonds (distance) P-C4' energy: -83.675
flat angles C4'-P-C4' energy: -95.351
flat angles P-C4'-P energy: -64.699
tors. eta vs tors. theta energy: -127.540
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: 2
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1355.382175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.382175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.626265 (E_RNA)
where:
Base-Base interactions energy: -885.804
where: short stacking energy: -395.944
Base-Backbone interact. energy: -0.031
local terms energy: -470.792176
where:
bonds (distance) C4'-P energy: -86.310
bonds (distance) P-C4' energy: -90.802
flat angles C4'-P-C4' energy: -104.017
flat angles P-C4'-P energy: -69.325
tors. eta vs tors. theta energy: -120.337
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: 5, replica: 4
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -1335.547572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.547572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.500958 (E_RNA)
where:
Base-Base interactions energy: -880.320
where: short stacking energy: -385.206
Base-Backbone interact. energy: -1.949
local terms energy: -454.231586
where:
bonds (distance) C4'-P energy: -77.544
bonds (distance) P-C4' energy: -92.296
flat angles C4'-P-C4' energy: -99.705
flat angles P-C4'-P energy: -65.139
tors. eta vs tors. theta energy: -119.548
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: 6, replica: 5
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -1191.617411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.617411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.087393 (E_RNA)
where:
Base-Base interactions energy: -794.905
where: short stacking energy: -376.452
Base-Backbone interact. energy: -1.964
local terms energy: -396.218414
where:
bonds (distance) C4'-P energy: -80.149
bonds (distance) P-C4' energy: -71.106
flat angles C4'-P-C4' energy: -87.328
flat angles P-C4'-P energy: -48.735
tors. eta vs tors. theta energy: -108.901
Dist. restrs. and SS energy: 1.470 (S_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: 29
Temperature: 1.200000
Total energy: -1170.234927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.234927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.093973 (E_RNA)
where:
Base-Base interactions energy: -763.212
where: short stacking energy: -341.319
Base-Backbone interact. energy: -0.112
local terms energy: -407.769192
where:
bonds (distance) C4'-P energy: -73.816
bonds (distance) P-C4' energy: -84.263
flat angles C4'-P-C4' energy: -95.012
flat angles P-C4'-P energy: -57.243
tors. eta vs tors. theta energy: -97.435
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: 8, replica: 6
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -1164.615439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.615439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.049172 (E_RNA)
where:
Base-Base interactions energy: -780.905
where: short stacking energy: -337.256
Base-Backbone interact. energy: -1.106
local terms energy: -383.038388
where:
bonds (distance) C4'-P energy: -63.788
bonds (distance) P-C4' energy: -83.451
flat angles C4'-P-C4' energy: -75.978
flat angles P-C4'-P energy: -60.493
tors. eta vs tors. theta energy: -99.328
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: 9, replica: 7
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -1069.394902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.394902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.519735 (E_RNA)
where:
Base-Base interactions energy: -703.559
where: short stacking energy: -291.436
Base-Backbone interact. energy: -2.028
local terms energy: -364.932909
where:
bonds (distance) C4'-P energy: -91.223
bonds (distance) P-C4' energy: -73.400
flat angles C4'-P-C4' energy: -81.374
flat angles P-C4'-P energy: -46.944
tors. eta vs tors. theta energy: -71.992
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: 3
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -1068.440660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.440660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.079844 (E_RNA)
where:
Base-Base interactions energy: -709.419
where: short stacking energy: -303.073
Base-Backbone interact. energy: 0.059
local terms energy: -360.720023
where:
bonds (distance) C4'-P energy: -62.456
bonds (distance) P-C4' energy: -89.384
flat angles C4'-P-C4' energy: -86.778
flat angles P-C4'-P energy: -35.820
tors. eta vs tors. theta energy: -86.281
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: 1, replica: 9
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1680.777647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.777647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.959213 (E_RNA)
where:
Base-Base interactions energy: -1150.268
where: short stacking energy: -522.539
Base-Backbone interact. energy: 2.099
local terms energy: -534.790270
where:
bonds (distance) C4'-P energy: -100.991
bonds (distance) P-C4' energy: -96.226
flat angles C4'-P-C4' energy: -110.314
flat angles P-C4'-P energy: -73.071
tors. eta vs tors. theta energy: -154.188
Dist. restrs. and SS energy: 2.182 (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: 8
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1502.222028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.222028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.936346 (E_RNA)
where:
Base-Base interactions energy: -996.986
where: short stacking energy: -446.136
Base-Backbone interact. energy: -1.435
local terms energy: -505.515415
where:
bonds (distance) C4'-P energy: -93.347
bonds (distance) P-C4' energy: -96.616
flat angles C4'-P-C4' energy: -112.466
flat angles P-C4'-P energy: -62.511
tors. eta vs tors. theta energy: -140.575
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: 3, replica: 10
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1412.465365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.465365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.341996 (E_RNA)
where:
Base-Base interactions energy: -936.250
where: short stacking energy: -436.310
Base-Backbone interact. energy: -0.312
local terms energy: -477.780037
where:
bonds (distance) C4'-P energy: -80.562
bonds (distance) P-C4' energy: -96.393
flat angles C4'-P-C4' energy: -117.300
flat angles P-C4'-P energy: -61.309
tors. eta vs tors. theta energy: -122.217
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: 4, replica: 2
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1325.773873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.773873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.678616 (E_RNA)
where:
Base-Base interactions energy: -883.561
where: short stacking energy: -391.588
Base-Backbone interact. energy: -1.727
local terms energy: -441.390647
where:
bonds (distance) C4'-P energy: -80.857
bonds (distance) P-C4' energy: -87.214
flat angles C4'-P-C4' energy: -99.246
flat angles P-C4'-P energy: -66.898
tors. eta vs tors. theta energy: -107.176
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: 4
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -1309.205145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.205145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.289142 (E_RNA)
where:
Base-Base interactions energy: -884.848
where: short stacking energy: -356.355
Base-Backbone interact. energy: -3.046
local terms energy: -422.395846
where:
bonds (distance) C4'-P energy: -84.120
bonds (distance) P-C4' energy: -83.861
flat angles C4'-P-C4' energy: -93.861
flat angles P-C4'-P energy: -63.140
tors. eta vs tors. theta energy: -97.414
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: 6, replica: 5
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -1159.506330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.506330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.022420 (E_RNA)
where:
Base-Base interactions energy: -750.600
where: short stacking energy: -338.663
Base-Backbone interact. energy: -2.959
local terms energy: -407.463748
where:
bonds (distance) C4'-P energy: -87.997
bonds (distance) P-C4' energy: -83.364
flat angles C4'-P-C4' energy: -96.970
flat angles P-C4'-P energy: -55.875
tors. eta vs tors. theta energy: -83.258
Dist. restrs. and SS energy: 1.516 (S_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: 30
Temperature: 1.200000
Total energy: -1228.151239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.151239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.419178 (E_RNA)
where:
Base-Base interactions energy: -825.452
where: short stacking energy: -364.292
Base-Backbone interact. energy: -0.569
local terms energy: -407.397534
where:
bonds (distance) C4'-P energy: -78.656
bonds (distance) P-C4' energy: -77.460
flat angles C4'-P-C4' energy: -89.873
flat angles P-C4'-P energy: -61.703
tors. eta vs tors. theta energy: -99.706
Dist. restrs. and SS energy: 5.268 (S_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: -1127.782955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.782955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.961142 (E_RNA)
where:
Base-Base interactions energy: -722.254
where: short stacking energy: -313.042
Base-Backbone interact. energy: 1.741
local terms energy: -408.447965
where:
bonds (distance) C4'-P energy: -90.488
bonds (distance) P-C4' energy: -90.587
flat angles C4'-P-C4' energy: -89.918
flat angles P-C4'-P energy: -61.770
tors. eta vs tors. theta energy: -75.685
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: 9, replica: 7
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -1143.767606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.767606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.135193 (E_RNA)
where:
Base-Base interactions energy: -756.910
where: short stacking energy: -342.739
Base-Backbone interact. energy: 2.519
local terms energy: -391.744103
where:
bonds (distance) C4'-P energy: -74.677
bonds (distance) P-C4' energy: -77.367
flat angles C4'-P-C4' energy: -99.452
flat angles P-C4'-P energy: -46.531
tors. eta vs tors. theta energy: -93.718
Dist. restrs. and SS energy: 2.368 (S_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: 30
Temperature: 1.350000
Total energy: -1056.680213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.680213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.462779 (E_RNA)
where:
Base-Base interactions energy: -715.373
where: short stacking energy: -305.483
Base-Backbone interact. energy: 0.692
local terms energy: -343.781622
where:
bonds (distance) C4'-P energy: -78.240
bonds (distance) P-C4' energy: -71.037
flat angles C4'-P-C4' energy: -77.099
flat angles P-C4'-P energy: -42.860
tors. eta vs tors. theta energy: -74.546
Dist. restrs. and SS energy: 1.783 (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: 9
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1677.529000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.529000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.680556 (E_RNA)
where:
Base-Base interactions energy: -1131.639
where: short stacking energy: -502.317
Base-Backbone interact. energy: -3.186
local terms energy: -544.855078
where:
bonds (distance) C4'-P energy: -97.610
bonds (distance) P-C4' energy: -100.197
flat angles C4'-P-C4' energy: -111.249
flat angles P-C4'-P energy: -80.899
tors. eta vs tors. theta energy: -154.900
Dist. restrs. and SS energy: 2.152 (S_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: 31
Temperature: 0.950000
Total energy: -1521.163723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.163723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.530048 (E_RNA)
where:
Base-Base interactions energy: -992.945
where: short stacking energy: -437.644
Base-Backbone interact. energy: 1.302
local terms energy: -529.887500
where:
bonds (distance) C4'-P energy: -91.335
bonds (distance) P-C4' energy: -108.463
flat angles C4'-P-C4' energy: -112.881
flat angles P-C4'-P energy: -77.374
tors. eta vs tors. theta energy: -139.834
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: 3, replica: 10
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1430.696587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.696587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.848801 (E_RNA)
where:
Base-Base interactions energy: -936.231
where: short stacking energy: -436.365
Base-Backbone interact. energy: 0.751
local terms energy: -496.368822
where:
bonds (distance) C4'-P energy: -90.543
bonds (distance) P-C4' energy: -91.263
flat angles C4'-P-C4' energy: -111.373
flat angles P-C4'-P energy: -73.841
tors. eta vs tors. theta energy: -129.348
Dist. restrs. and SS energy: 1.152 (S_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: 31
Temperature: 1.050000
Total energy: -1356.968262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.968262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.382182 (E_RNA)
where:
Base-Base interactions energy: -898.274
where: short stacking energy: -427.195
Base-Backbone interact. energy: -3.552
local terms energy: -456.555993
where:
bonds (distance) C4'-P energy: -78.332
bonds (distance) P-C4' energy: -80.464
flat angles C4'-P-C4' energy: -106.002
flat angles P-C4'-P energy: -69.923
tors. eta vs tors. theta energy: -121.836
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: 5, replica: 4
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -1348.596755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.596755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.001395 (E_RNA)
where:
Base-Base interactions energy: -892.035
where: short stacking energy: -401.302
Base-Backbone interact. energy: -2.204
local terms energy: -455.762218
where:
bonds (distance) C4'-P energy: -77.609
bonds (distance) P-C4' energy: -97.994
flat angles C4'-P-C4' energy: -97.721
flat angles P-C4'-P energy: -66.788
tors. eta vs tors. theta energy: -115.649
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: 6, replica: 1
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -1212.650979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.650979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.235938 (E_RNA)
where:
Base-Base interactions energy: -784.895
where: short stacking energy: -351.342
Base-Backbone interact. energy: -0.893
local terms energy: -427.448045
where:
bonds (distance) C4'-P energy: -89.171
bonds (distance) P-C4' energy: -87.811
flat angles C4'-P-C4' energy: -91.893
flat angles P-C4'-P energy: -59.730
tors. eta vs tors. theta energy: -98.843
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: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -1146.745103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.745103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.515119 (E_RNA)
where:
Base-Base interactions energy: -755.977
where: short stacking energy: -325.551
Base-Backbone interact. energy: 1.703
local terms energy: -393.241236
where:
bonds (distance) C4'-P energy: -91.969
bonds (distance) P-C4' energy: -74.739
flat angles C4'-P-C4' energy: -96.235
flat angles P-C4'-P energy: -55.358
tors. eta vs tors. theta energy: -74.941
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: 8, replica: 6
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -1132.485590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.485590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.485825 (E_RNA)
where:
Base-Base interactions energy: -733.233
where: short stacking energy: -309.477
Base-Backbone interact. energy: -1.198
local terms energy: -400.055022
where:
bonds (distance) C4'-P energy: -82.945
bonds (distance) P-C4' energy: -91.743
flat angles C4'-P-C4' energy: -92.929
flat angles P-C4'-P energy: -49.849
tors. eta vs tors. theta energy: -82.590
Dist. restrs. and SS energy: 2.000 (S_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: 31
Temperature: 1.300000
Total energy: -1091.095693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.095693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.890027 (E_RNA)
where:
Base-Base interactions energy: -700.699
where: short stacking energy: -286.924
Base-Backbone interact. energy: 0.021
local terms energy: -392.212274
where:
bonds (distance) C4'-P energy: -78.305
bonds (distance) P-C4' energy: -93.059
flat angles C4'-P-C4' energy: -88.126
flat angles P-C4'-P energy: -50.201
tors. eta vs tors. theta energy: -82.522
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: 10, replica: 3
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -1061.790366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.790366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.967153 (E_RNA)
where:
Base-Base interactions energy: -696.525
where: short stacking energy: -284.044
Base-Backbone interact. energy: 1.064
local terms energy: -367.506762
where:
bonds (distance) C4'-P energy: -89.859
bonds (distance) P-C4' energy: -81.697
flat angles C4'-P-C4' energy: -76.660
flat angles P-C4'-P energy: -58.191
tors. eta vs tors. theta energy: -61.100
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: 1, replica: 9
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1670.772701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.772701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.017347 (E_RNA)
where:
Base-Base interactions energy: -1125.861
where: short stacking energy: -487.289
Base-Backbone interact. energy: -1.635
local terms energy: -544.520779
where:
bonds (distance) C4'-P energy: -86.141
bonds (distance) P-C4' energy: -107.450
flat angles C4'-P-C4' energy: -112.236
flat angles P-C4'-P energy: -81.282
tors. eta vs tors. theta energy: -157.412
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: 2, replica: 8
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1543.702164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.702164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.954302 (E_RNA)
where:
Base-Base interactions energy: -1026.902
where: short stacking energy: -468.545
Base-Backbone interact. energy: 0.452
local terms energy: -518.504421
where:
bonds (distance) C4'-P energy: -101.132
bonds (distance) P-C4' energy: -97.630
flat angles C4'-P-C4' energy: -105.498
flat angles P-C4'-P energy: -65.537
tors. eta vs tors. theta energy: -148.707
Dist. restrs. and SS energy: 1.252 (S_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: 32
Temperature: 1.000000
Total energy: -1423.198659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.198659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.921447 (E_RNA)
where:
Base-Base interactions energy: -956.454
where: short stacking energy: -418.971
Base-Backbone interact. energy: 2.427
local terms energy: -469.894660
where:
bonds (distance) C4'-P energy: -90.080
bonds (distance) P-C4' energy: -84.423
flat angles C4'-P-C4' energy: -102.689
flat angles P-C4'-P energy: -72.132
tors. eta vs tors. theta energy: -120.572
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: 4, replica: 10
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1400.044893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.044893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.290484 (E_RNA)
where:
Base-Base interactions energy: -927.745
where: short stacking energy: -438.705
Base-Backbone interact. energy: -0.666
local terms energy: -472.879777
where:
bonds (distance) C4'-P energy: -76.452
bonds (distance) P-C4' energy: -83.076
flat angles C4'-P-C4' energy: -105.004
flat angles P-C4'-P energy: -72.632
tors. eta vs tors. theta energy: -135.716
Dist. restrs. and SS energy: 1.246 (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: 32
Temperature: 1.100000
Total energy: -1309.921699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.921699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.930149 (E_RNA)
where:
Base-Base interactions energy: -875.186
where: short stacking energy: -402.716
Base-Backbone interact. energy: -0.805
local terms energy: -435.938897
where:
bonds (distance) C4'-P energy: -76.644
bonds (distance) P-C4' energy: -91.047
flat angles C4'-P-C4' energy: -103.149
flat angles P-C4'-P energy: -58.386
tors. eta vs tors. theta energy: -106.714
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: 6, replica: 1
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -1244.252241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.252241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.248127 (E_RNA)
where:
Base-Base interactions energy: -855.546
where: short stacking energy: -338.221
Base-Backbone interact. energy: 0.181
local terms energy: -389.882861
where:
bonds (distance) C4'-P energy: -79.334
bonds (distance) P-C4' energy: -87.519
flat angles C4'-P-C4' energy: -92.825
flat angles P-C4'-P energy: -48.040
tors. eta vs tors. theta energy: -82.165
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: 7, replica: 6
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -1172.244161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.244161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.723926 (E_RNA)
where:
Base-Base interactions energy: -770.545
where: short stacking energy: -330.043
Base-Backbone interact. energy: 0.989
local terms energy: -404.167953
where:
bonds (distance) C4'-P energy: -91.123
bonds (distance) P-C4' energy: -87.529
flat angles C4'-P-C4' energy: -79.707
flat angles P-C4'-P energy: -61.329
tors. eta vs tors. theta energy: -84.479
Dist. restrs. and SS energy: 1.480 (S_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: 32
Temperature: 1.250000
Total energy: -1121.764295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.764295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.501805 (E_RNA)
where:
Base-Base interactions energy: -740.243
where: short stacking energy: -319.922
Base-Backbone interact. energy: 0.172
local terms energy: -385.431031
where:
bonds (distance) C4'-P energy: -69.602
bonds (distance) P-C4' energy: -87.228
flat angles C4'-P-C4' energy: -92.316
flat angles P-C4'-P energy: -50.263
tors. eta vs tors. theta energy: -86.020
Dist. restrs. and SS energy: 3.738 (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: 7
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -1090.363042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.363042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.953382 (E_RNA)
where:
Base-Base interactions energy: -734.430
where: short stacking energy: -321.902
Base-Backbone interact. energy: -2.527
local terms energy: -353.997029
where:
bonds (distance) C4'-P energy: -73.996
bonds (distance) P-C4' energy: -58.825
flat angles C4'-P-C4' energy: -82.472
flat angles P-C4'-P energy: -58.784
tors. eta vs tors. theta energy: -79.921
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: 3
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -1028.809470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.809470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.155774 (E_RNA)
where:
Base-Base interactions energy: -695.165
where: short stacking energy: -288.012
Base-Backbone interact. energy: 1.274
local terms energy: -336.265162
where:
bonds (distance) C4'-P energy: -77.907
bonds (distance) P-C4' energy: -77.819
flat angles C4'-P-C4' energy: -81.164
flat angles P-C4'-P energy: -33.824
tors. eta vs tors. theta energy: -65.550
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: 1, replica: 9
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1712.554149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.554149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.543719 (E_RNA)
where:
Base-Base interactions energy: -1176.844
where: short stacking energy: -500.887
Base-Backbone interact. energy: -2.590
local terms energy: -534.109568
where:
bonds (distance) C4'-P energy: -89.317
bonds (distance) P-C4' energy: -106.131
flat angles C4'-P-C4' energy: -115.347
flat angles P-C4'-P energy: -66.542
tors. eta vs tors. theta energy: -156.772
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: 2, replica: 8
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1526.534518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.534518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.564688 (E_RNA)
where:
Base-Base interactions energy: -1014.385
where: short stacking energy: -475.810
Base-Backbone interact. energy: -0.640
local terms energy: -512.540456
where:
bonds (distance) C4'-P energy: -93.654
bonds (distance) P-C4' energy: -88.918
flat angles C4'-P-C4' energy: -113.886
flat angles P-C4'-P energy: -68.873
tors. eta vs tors. theta energy: -147.209
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: 3, replica: 2
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1432.539472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.539472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.003462 (E_RNA)
where:
Base-Base interactions energy: -938.817
where: short stacking energy: -431.571
Base-Backbone interact. energy: -2.228
local terms energy: -491.958950
where:
bonds (distance) C4'-P energy: -90.116
bonds (distance) P-C4' energy: -104.368
flat angles C4'-P-C4' energy: -110.119
flat angles P-C4'-P energy: -61.459
tors. eta vs tors. theta energy: -125.898
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: 10
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1363.873935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.873935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.613443 (E_RNA)
where:
Base-Base interactions energy: -903.068
where: short stacking energy: -444.130
Base-Backbone interact. energy: 1.229
local terms energy: -462.774838
where:
bonds (distance) C4'-P energy: -77.666
bonds (distance) P-C4' energy: -90.676
flat angles C4'-P-C4' energy: -95.883
flat angles P-C4'-P energy: -70.313
tors. eta vs tors. theta energy: -128.237
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: 5, replica: 4
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1319.374768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.374768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.576500 (E_RNA)
where:
Base-Base interactions energy: -876.531
where: short stacking energy: -393.735
Base-Backbone interact. energy: -1.830
local terms energy: -442.214659
where:
bonds (distance) C4'-P energy: -100.990
bonds (distance) P-C4' energy: -82.277
flat angles C4'-P-C4' energy: -96.227
flat angles P-C4'-P energy: -53.947
tors. eta vs tors. theta energy: -108.773
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: 1
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -1234.566490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.566490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.199319 (E_RNA)
where:
Base-Base interactions energy: -827.521
where: short stacking energy: -376.975
Base-Backbone interact. energy: -0.067
local terms energy: -407.610969
where:
bonds (distance) C4'-P energy: -61.309
bonds (distance) P-C4' energy: -82.819
flat angles C4'-P-C4' energy: -89.086
flat angles P-C4'-P energy: -67.590
tors. eta vs tors. theta energy: -106.807
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: 7, replica: 6
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -1164.325908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.325908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.804063 (E_RNA)
where:
Base-Base interactions energy: -770.129
where: short stacking energy: -333.118
Base-Backbone interact. energy: -2.483
local terms energy: -393.191729
where:
bonds (distance) C4'-P energy: -90.571
bonds (distance) P-C4' energy: -79.756
flat angles C4'-P-C4' energy: -86.668
flat angles P-C4'-P energy: -53.199
tors. eta vs tors. theta energy: -82.998
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: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -1097.227411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.227411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.694718 (E_RNA)
where:
Base-Base interactions energy: -695.276
where: short stacking energy: -293.470
Base-Backbone interact. energy: -1.239
local terms energy: -402.180498
where:
bonds (distance) C4'-P energy: -90.087
bonds (distance) P-C4' energy: -76.688
flat angles C4'-P-C4' energy: -92.354
flat angles P-C4'-P energy: -61.212
tors. eta vs tors. theta energy: -81.840
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: 9, replica: 7
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -1107.754038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.754038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.059265 (E_RNA)
where:
Base-Base interactions energy: -709.806
where: short stacking energy: -304.807
Base-Backbone interact. energy: 1.859
local terms energy: -401.111592
where:
bonds (distance) C4'-P energy: -78.960
bonds (distance) P-C4' energy: -78.030
flat angles C4'-P-C4' energy: -87.217
flat angles P-C4'-P energy: -64.024
tors. eta vs tors. theta energy: -92.880
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: 3
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -1046.678882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.678882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.981211 (E_RNA)
where:
Base-Base interactions energy: -675.888
where: short stacking energy: -287.257
Base-Backbone interact. energy: -2.186
local terms energy: -369.907551
where:
bonds (distance) C4'-P energy: -87.173
bonds (distance) P-C4' energy: -79.894
flat angles C4'-P-C4' energy: -67.082
flat angles P-C4'-P energy: -66.091
tors. eta vs tors. theta energy: -69.667
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: 1, replica: 9
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1707.003293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.003293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.164265 (E_RNA)
where:
Base-Base interactions energy: -1177.346
where: short stacking energy: -530.049
Base-Backbone interact. energy: -0.932
local terms energy: -529.885731
where:
bonds (distance) C4'-P energy: -101.488
bonds (distance) P-C4' energy: -89.992
flat angles C4'-P-C4' energy: -104.349
flat angles P-C4'-P energy: -75.232
tors. eta vs tors. theta energy: -158.825
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: 2, replica: 8
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1530.512801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.512801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.213779 (E_RNA)
where:
Base-Base interactions energy: -1026.809
where: short stacking energy: -453.544
Base-Backbone interact. energy: -1.322
local terms energy: -504.082931
where:
bonds (distance) C4'-P energy: -94.499
bonds (distance) P-C4' energy: -95.332
flat angles C4'-P-C4' energy: -104.802
flat angles P-C4'-P energy: -76.084
tors. eta vs tors. theta energy: -133.367
Dist. restrs. and SS energy: 1.701 (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: 34
Temperature: 1.000000
Total energy: -1435.924989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.924989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.003582 (E_RNA)
where:
Base-Base interactions energy: -932.554
where: short stacking energy: -437.721
Base-Backbone interact. energy: 0.459
local terms energy: -504.908368
where:
bonds (distance) C4'-P energy: -95.260
bonds (distance) P-C4' energy: -94.331
flat angles C4'-P-C4' energy: -108.914
flat angles P-C4'-P energy: -64.242
tors. eta vs tors. theta energy: -142.161
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: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1363.639561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.639561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.415337 (E_RNA)
where:
Base-Base interactions energy: -898.987
where: short stacking energy: -397.175
Base-Backbone interact. energy: 0.938
local terms energy: -466.366611
where:
bonds (distance) C4'-P energy: -94.087
bonds (distance) P-C4' energy: -92.359
flat angles C4'-P-C4' energy: -98.374
flat angles P-C4'-P energy: -62.762
tors. eta vs tors. theta energy: -118.785
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: 5, replica: 1
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1283.566709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.566709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.133085 (E_RNA)
where:
Base-Base interactions energy: -872.988
where: short stacking energy: -389.944
Base-Backbone interact. energy: -1.319
local terms energy: -409.826083
where:
bonds (distance) C4'-P energy: -80.483
bonds (distance) P-C4' energy: -76.831
flat angles C4'-P-C4' energy: -89.548
flat angles P-C4'-P energy: -63.382
tors. eta vs tors. theta energy: -99.582
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: 6, replica: 4
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -1226.246436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.246436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.863023 (E_RNA)
where:
Base-Base interactions energy: -831.022
where: short stacking energy: -366.803
Base-Backbone interact. energy: -2.707
local terms energy: -394.134467
where:
bonds (distance) C4'-P energy: -70.067
bonds (distance) P-C4' energy: -95.717
flat angles C4'-P-C4' energy: -76.903
flat angles P-C4'-P energy: -46.011
tors. eta vs tors. theta energy: -105.436
Dist. restrs. and SS energy: 1.617 (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: 6
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -1163.152774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.152774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.704192 (E_RNA)
where:
Base-Base interactions energy: -786.705
where: short stacking energy: -348.611
Base-Backbone interact. energy: 3.339
local terms energy: -380.338519
where:
bonds (distance) C4'-P energy: -86.043
bonds (distance) P-C4' energy: -77.270
flat angles C4'-P-C4' energy: -78.525
flat angles P-C4'-P energy: -43.210
tors. eta vs tors. theta energy: -95.290
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: 8, replica: 5
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -1165.686892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.686892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.002535 (E_RNA)
where:
Base-Base interactions energy: -762.397
where: short stacking energy: -329.897
Base-Backbone interact. energy: -0.594
local terms energy: -404.012339
where:
bonds (distance) C4'-P energy: -74.658
bonds (distance) P-C4' energy: -91.841
flat angles C4'-P-C4' energy: -87.359
flat angles P-C4'-P energy: -55.971
tors. eta vs tors. theta energy: -94.184
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: 9, replica: 3
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -1042.935844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.935844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.318469 (E_RNA)
where:
Base-Base interactions energy: -682.886
where: short stacking energy: -290.489
Base-Backbone interact. energy: 0.627
local terms energy: -362.058993
where:
bonds (distance) C4'-P energy: -70.698
bonds (distance) P-C4' energy: -96.986
flat angles C4'-P-C4' energy: -74.144
flat angles P-C4'-P energy: -40.999
tors. eta vs tors. theta energy: -79.232
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: 10, replica: 7
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -1066.024129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.024129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.204838 (E_RNA)
where:
Base-Base interactions energy: -699.190
where: short stacking energy: -307.875
Base-Backbone interact. energy: 6.081
local terms energy: -377.095604
where:
bonds (distance) C4'-P energy: -82.239
bonds (distance) P-C4' energy: -81.885
flat angles C4'-P-C4' energy: -84.541
flat angles P-C4'-P energy: -54.631
tors. eta vs tors. theta energy: -73.799
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: 35
Temperature: 0.900000
Total energy: -1696.002236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.002236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.047767 (E_RNA)
where:
Base-Base interactions energy: -1150.862
where: short stacking energy: -508.530
Base-Backbone interact. energy: -0.655
local terms energy: -545.531127
where:
bonds (distance) C4'-P energy: -104.072
bonds (distance) P-C4' energy: -90.189
flat angles C4'-P-C4' energy: -116.803
flat angles P-C4'-P energy: -85.931
tors. eta vs tors. theta energy: -148.536
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: 2, replica: 8
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1545.399270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.399270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.816063 (E_RNA)
where:
Base-Base interactions energy: -1039.480
where: short stacking energy: -458.318
Base-Backbone interact. energy: 0.107
local terms energy: -506.442914
where:
bonds (distance) C4'-P energy: -81.695
bonds (distance) P-C4' energy: -87.109
flat angles C4'-P-C4' energy: -111.520
flat angles P-C4'-P energy: -78.058
tors. eta vs tors. theta energy: -148.060
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: 3, replica: 10
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1449.752204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.752204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.333418 (E_RNA)
where:
Base-Base interactions energy: -949.824
where: short stacking energy: -470.431
Base-Backbone interact. energy: 1.366
local terms energy: -501.876088
where:
bonds (distance) C4'-P energy: -81.992
bonds (distance) P-C4' energy: -100.582
flat angles C4'-P-C4' energy: -100.171
flat angles P-C4'-P energy: -73.465
tors. eta vs tors. theta energy: -145.667
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: 4, replica: 2
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1311.085270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.085270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.144877 (E_RNA)
where:
Base-Base interactions energy: -853.318
where: short stacking energy: -385.730
Base-Backbone interact. energy: -1.038
local terms energy: -457.788046
where:
bonds (distance) C4'-P energy: -93.390
bonds (distance) P-C4' energy: -93.584
flat angles C4'-P-C4' energy: -96.454
flat angles P-C4'-P energy: -64.022
tors. eta vs tors. theta energy: -110.339
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: 5, replica: 1
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1297.107160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.107160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.000397 (E_RNA)
where:
Base-Base interactions energy: -873.147
where: short stacking energy: -384.463
Base-Backbone interact. energy: -1.420
local terms energy: -423.433842
where:
bonds (distance) C4'-P energy: -77.567
bonds (distance) P-C4' energy: -94.713
flat angles C4'-P-C4' energy: -91.514
flat angles P-C4'-P energy: -55.031
tors. eta vs tors. theta energy: -104.609
Dist. restrs. and SS energy: 0.893 (S_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: 35
Temperature: 1.150000
Total energy: -1294.966728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.966728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.962183 (E_RNA)
where:
Base-Base interactions energy: -863.576
where: short stacking energy: -366.333
Base-Backbone interact. energy: -2.911
local terms energy: -429.475609
where:
bonds (distance) C4'-P energy: -77.288
bonds (distance) P-C4' energy: -92.661
flat angles C4'-P-C4' energy: -90.166
flat angles P-C4'-P energy: -60.165
tors. eta vs tors. theta energy: -109.196
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: 7, replica: 6
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -1143.891181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.891181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.920992 (E_RNA)
where:
Base-Base interactions energy: -750.323
where: short stacking energy: -323.344
Base-Backbone interact. energy: -0.739
local terms energy: -393.859403
where:
bonds (distance) C4'-P energy: -92.451
bonds (distance) P-C4' energy: -79.471
flat angles C4'-P-C4' energy: -83.533
flat angles P-C4'-P energy: -59.767
tors. eta vs tors. theta energy: -78.637
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: 8, replica: 5
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -1137.958883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.958883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.666262 (E_RNA)
where:
Base-Base interactions energy: -730.928
where: short stacking energy: -321.539
Base-Backbone interact. energy: 4.617
local terms energy: -412.355789
where:
bonds (distance) C4'-P energy: -84.490
bonds (distance) P-C4' energy: -91.395
flat angles C4'-P-C4' energy: -97.844
flat angles P-C4'-P energy: -60.121
tors. eta vs tors. theta energy: -78.506
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: 9, replica: 3
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -1067.229029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.229029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.797399 (E_RNA)
where:
Base-Base interactions energy: -705.660
where: short stacking energy: -299.955
Base-Backbone interact. energy: -1.917
local terms energy: -360.221231
where:
bonds (distance) C4'-P energy: -88.746
bonds (distance) P-C4' energy: -80.625
flat angles C4'-P-C4' energy: -80.686
flat angles P-C4'-P energy: -52.039
tors. eta vs tors. theta energy: -58.125
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: 10, replica: 7
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -1052.366254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.366254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.410770 (E_RNA)
where:
Base-Base interactions energy: -696.996
where: short stacking energy: -306.104
Base-Backbone interact. energy: -1.262
local terms energy: -356.151937
where:
bonds (distance) C4'-P energy: -69.172
bonds (distance) P-C4' energy: -86.847
flat angles C4'-P-C4' energy: -78.980
flat angles P-C4'-P energy: -45.054
tors. eta vs tors. theta energy: -76.099
Dist. restrs. and SS energy: 2.045 (S_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: 36
Temperature: 0.900000
Total energy: -1654.514627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.514627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.437126 (E_RNA)
where:
Base-Base interactions energy: -1103.434
where: short stacking energy: -485.881
Base-Backbone interact. energy: 0.509
local terms energy: -552.511382
where:
bonds (distance) C4'-P energy: -95.007
bonds (distance) P-C4' energy: -107.609
flat angles C4'-P-C4' energy: -116.167
flat angles P-C4'-P energy: -81.586
tors. eta vs tors. theta energy: -152.143
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: 2, replica: 8
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1530.126102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.126102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.473194 (E_RNA)
where:
Base-Base interactions energy: -1023.369
where: short stacking energy: -465.120
Base-Backbone interact. energy: -0.570
local terms energy: -507.534001
where:
bonds (distance) C4'-P energy: -96.083
bonds (distance) P-C4' energy: -97.742
flat angles C4'-P-C4' energy: -107.172
flat angles P-C4'-P energy: -63.537
tors. eta vs tors. theta energy: -142.999
Dist. restrs. and SS energy: 1.347 (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: 10
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1440.233627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.233627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.230272 (E_RNA)
where:
Base-Base interactions energy: -932.837
where: short stacking energy: -464.208
Base-Backbone interact. energy: -1.151
local terms energy: -507.242443
where:
bonds (distance) C4'-P energy: -92.185
bonds (distance) P-C4' energy: -80.594
flat angles C4'-P-C4' energy: -106.978
flat angles P-C4'-P energy: -80.683
tors. eta vs tors. theta energy: -146.802
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: 4, replica: 2
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1313.112625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.112625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.296517 (E_RNA)
where:
Base-Base interactions energy: -856.937
where: short stacking energy: -395.932
Base-Backbone interact. energy: 0.567
local terms energy: -457.926411
where:
bonds (distance) C4'-P energy: -87.131
bonds (distance) P-C4' energy: -101.392
flat angles C4'-P-C4' energy: -101.622
flat angles P-C4'-P energy: -56.717
tors. eta vs tors. theta energy: -111.064
Dist. restrs. and SS energy: 1.184 (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: 4
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1348.578301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.578301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.509269 (E_RNA)
where:
Base-Base interactions energy: -908.639
where: short stacking energy: -397.140
Base-Backbone interact. energy: -2.092
local terms energy: -439.777879
where:
bonds (distance) C4'-P energy: -86.221
bonds (distance) P-C4' energy: -74.992
flat angles C4'-P-C4' energy: -93.482
flat angles P-C4'-P energy: -62.927
tors. eta vs tors. theta energy: -122.156
Dist. restrs. and SS energy: 1.931 (S_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: 36
Temperature: 1.150000
Total energy: -1264.722236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.722236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.024792 (E_RNA)
where:
Base-Base interactions energy: -872.725
where: short stacking energy: -378.885
Base-Backbone interact. energy: 3.515
local terms energy: -396.814854
where:
bonds (distance) C4'-P energy: -89.154
bonds (distance) P-C4' energy: -63.097
flat angles C4'-P-C4' energy: -78.508
flat angles P-C4'-P energy: -62.728
tors. eta vs tors. theta energy: -103.327
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: 5
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -1157.339989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.339989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.482317 (E_RNA)
where:
Base-Base interactions energy: -759.819
where: short stacking energy: -320.952
Base-Backbone interact. energy: 3.900
local terms energy: -402.563730
where:
bonds (distance) C4'-P energy: -85.553
bonds (distance) P-C4' energy: -69.355
flat angles C4'-P-C4' energy: -105.837
flat angles P-C4'-P energy: -55.745
tors. eta vs tors. theta energy: -86.072
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: 8, replica: 6
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -1143.290809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.290809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.410382 (E_RNA)
where:
Base-Base interactions energy: -752.562
where: short stacking energy: -339.022
Base-Backbone interact. energy: -0.826
local terms energy: -391.022999
where:
bonds (distance) C4'-P energy: -73.908
bonds (distance) P-C4' energy: -78.047
flat angles C4'-P-C4' energy: -90.300
flat angles P-C4'-P energy: -61.097
tors. eta vs tors. theta energy: -87.671
Dist. restrs. and SS energy: 1.120 (S_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: 36
Temperature: 1.300000
Total energy: -1083.121004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.121004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.019571 (E_RNA)
where:
Base-Base interactions energy: -711.902
where: short stacking energy: -291.823
Base-Backbone interact. energy: 2.481
local terms energy: -374.598531
where:
bonds (distance) C4'-P energy: -73.581
bonds (distance) P-C4' energy: -76.976
flat angles C4'-P-C4' energy: -82.920
flat angles P-C4'-P energy: -54.986
tors. eta vs tors. theta energy: -86.135
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: 7
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -1066.551492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.551492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.530994 (E_RNA)
where:
Base-Base interactions energy: -682.757
where: short stacking energy: -298.611
Base-Backbone interact. energy: -0.465
local terms energy: -386.309009
where:
bonds (distance) C4'-P energy: -91.130
bonds (distance) P-C4' energy: -83.902
flat angles C4'-P-C4' energy: -89.180
flat angles P-C4'-P energy: -50.814
tors. eta vs tors. theta energy: -71.283
Dist. restrs. and SS energy: 2.980 (S_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: 37
Temperature: 0.900000
Total energy: -1665.166935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.166935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.925634 (E_RNA)
where:
Base-Base interactions energy: -1122.392
where: short stacking energy: -500.623
Base-Backbone interact. energy: -0.708
local terms energy: -542.826452
where:
bonds (distance) C4'-P energy: -101.001
bonds (distance) P-C4' energy: -95.501
flat angles C4'-P-C4' energy: -115.791
flat angles P-C4'-P energy: -71.089
tors. eta vs tors. theta energy: -159.445
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: 8
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1528.983379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.983379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.755520 (E_RNA)
where:
Base-Base interactions energy: -1059.928
where: short stacking energy: -461.248
Base-Backbone interact. energy: -0.175
local terms energy: -470.652542
where:
bonds (distance) C4'-P energy: -92.255
bonds (distance) P-C4' energy: -90.793
flat angles C4'-P-C4' energy: -90.167
flat angles P-C4'-P energy: -67.046
tors. eta vs tors. theta energy: -130.392
Dist. restrs. and SS energy: 1.772 (S_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: 37
Temperature: 1.000000
Total energy: -1400.394737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.394737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.196878 (E_RNA)
where:
Base-Base interactions energy: -903.674
where: short stacking energy: -443.637
Base-Backbone interact. energy: -1.380
local terms energy: -496.143377
where:
bonds (distance) C4'-P energy: -92.868
bonds (distance) P-C4' energy: -97.975
flat angles C4'-P-C4' energy: -109.114
flat angles P-C4'-P energy: -69.956
tors. eta vs tors. theta energy: -126.230
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: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1411.382909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.382909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.694130 (E_RNA)
where:
Base-Base interactions energy: -954.779
where: short stacking energy: -396.748
Base-Backbone interact. energy: -0.348
local terms energy: -457.566972
where:
bonds (distance) C4'-P energy: -83.203
bonds (distance) P-C4' energy: -92.093
flat angles C4'-P-C4' energy: -98.280
flat angles P-C4'-P energy: -66.541
tors. eta vs tors. theta energy: -117.451
Dist. restrs. and SS energy: 1.311 (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: 37
Temperature: 1.100000
Total energy: -1295.381901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.381901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.077796 (E_RNA)
where:
Base-Base interactions energy: -829.761
where: short stacking energy: -377.901
Base-Backbone interact. energy: -1.484
local terms energy: -465.833372
where:
bonds (distance) C4'-P energy: -94.427
bonds (distance) P-C4' energy: -91.716
flat angles C4'-P-C4' energy: -105.791
flat angles P-C4'-P energy: -62.803
tors. eta vs tors. theta energy: -111.096
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: 6, replica: 1
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -1296.464783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.464783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.633097 (E_RNA)
where:
Base-Base interactions energy: -848.116
where: short stacking energy: -381.017
Base-Backbone interact. energy: -1.081
local terms energy: -448.435415
where:
bonds (distance) C4'-P energy: -83.467
bonds (distance) P-C4' energy: -88.943
flat angles C4'-P-C4' energy: -100.636
flat angles P-C4'-P energy: -76.297
tors. eta vs tors. theta energy: -99.093
Dist. restrs. and SS energy: 1.168 (S_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: 37
Temperature: 1.200000
Total energy: -1165.692413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.692413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.319713 (E_RNA)
where:
Base-Base interactions energy: -783.037
where: short stacking energy: -346.881
Base-Backbone interact. energy: -0.450
local terms energy: -383.832561
where:
bonds (distance) C4'-P energy: -84.217
bonds (distance) P-C4' energy: -76.328
flat angles C4'-P-C4' energy: -80.396
flat angles P-C4'-P energy: -60.533
tors. eta vs tors. theta energy: -82.357
Dist. restrs. and SS energy: 1.627 (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: 6
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -1145.141976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.141976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.626725 (E_RNA)
where:
Base-Base interactions energy: -728.087
where: short stacking energy: -307.624
Base-Backbone interact. energy: -2.554
local terms energy: -415.985136
where:
bonds (distance) C4'-P energy: -79.449
bonds (distance) P-C4' energy: -90.982
flat angles C4'-P-C4' energy: -102.174
flat angles P-C4'-P energy: -60.104
tors. eta vs tors. theta energy: -83.277
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: 9, replica: 3
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -1103.366719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.366719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.520831 (E_RNA)
where:
Base-Base interactions energy: -720.532
where: short stacking energy: -306.411
Base-Backbone interact. energy: -0.060
local terms energy: -383.928137
where:
bonds (distance) C4'-P energy: -80.543
bonds (distance) P-C4' energy: -93.128
flat angles C4'-P-C4' energy: -78.940
flat angles P-C4'-P energy: -39.358
tors. eta vs tors. theta energy: -91.959
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: 37
Temperature: 1.350000
Total energy: -1082.652505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.652505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.313240 (E_RNA)
where:
Base-Base interactions energy: -692.395
where: short stacking energy: -287.449
Base-Backbone interact. energy: -0.929
local terms energy: -390.989198
where:
bonds (distance) C4'-P energy: -81.314
bonds (distance) P-C4' energy: -81.686
flat angles C4'-P-C4' energy: -83.563
flat angles P-C4'-P energy: -65.237
tors. eta vs tors. theta energy: -79.189
Dist. restrs. and SS energy: 1.661 (S_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: 38
Temperature: 0.900000
Total energy: -1660.360189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.360189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.054107 (E_RNA)
where:
Base-Base interactions energy: -1129.137
where: short stacking energy: -494.905
Base-Backbone interact. energy: 0.550
local terms energy: -532.466618
where:
bonds (distance) C4'-P energy: -101.273
bonds (distance) P-C4' energy: -97.462
flat angles C4'-P-C4' energy: -112.618
flat angles P-C4'-P energy: -68.826
tors. eta vs tors. theta energy: -152.288
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: 2, replica: 8
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1518.879164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.879164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.776079 (E_RNA)
where:
Base-Base interactions energy: -1000.764
where: short stacking energy: -438.485
Base-Backbone interact. energy: -2.145
local terms energy: -517.867864
where:
bonds (distance) C4'-P energy: -105.609
bonds (distance) P-C4' energy: -93.206
flat angles C4'-P-C4' energy: -100.103
flat angles P-C4'-P energy: -79.543
tors. eta vs tors. theta energy: -139.407
Dist. restrs. and SS energy: 1.897 (S_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: 38
Temperature: 1.000000
Total energy: -1445.433925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.433925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.972937 (E_RNA)
where:
Base-Base interactions energy: -961.470
where: short stacking energy: -421.652
Base-Backbone interact. energy: 0.083
local terms energy: -485.586028
where:
bonds (distance) C4'-P energy: -86.071
bonds (distance) P-C4' energy: -91.756
flat angles C4'-P-C4' energy: -111.877
flat angles P-C4'-P energy: -66.021
tors. eta vs tors. theta energy: -129.861
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: 4, replica: 10
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1355.247907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.247907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.198143 (E_RNA)
where:
Base-Base interactions energy: -891.559
where: short stacking energy: -412.798
Base-Backbone interact. energy: 1.425
local terms energy: -466.063194
where:
bonds (distance) C4'-P energy: -86.351
bonds (distance) P-C4' energy: -88.572
flat angles C4'-P-C4' energy: -99.111
flat angles P-C4'-P energy: -74.878
tors. eta vs tors. theta energy: -117.152
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: 5, replica: 2
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1255.522440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.522440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.418801 (E_RNA)
where:
Base-Base interactions energy: -782.411
where: short stacking energy: -367.038
Base-Backbone interact. energy: 0.542
local terms energy: -475.550015
where:
bonds (distance) C4'-P energy: -86.052
bonds (distance) P-C4' energy: -97.897
flat angles C4'-P-C4' energy: -100.044
flat angles P-C4'-P energy: -78.948
tors. eta vs tors. theta energy: -112.609
Dist. restrs. and SS energy: 1.896 (S_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: 38
Temperature: 1.150000
Total energy: -1302.592616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.592616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.077840 (E_RNA)
where:
Base-Base interactions energy: -862.321
where: short stacking energy: -362.074
Base-Backbone interact. energy: -2.685
local terms energy: -438.071534
where:
bonds (distance) C4'-P energy: -96.731
bonds (distance) P-C4' energy: -82.318
flat angles C4'-P-C4' energy: -89.775
flat angles P-C4'-P energy: -67.110
tors. eta vs tors. theta energy: -102.137
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: 7, replica: 6
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -1197.879651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.879651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.575121 (E_RNA)
where:
Base-Base interactions energy: -772.951
where: short stacking energy: -353.637
Base-Backbone interact. energy: 2.083
local terms energy: -428.707456
where:
bonds (distance) C4'-P energy: -96.057
bonds (distance) P-C4' energy: -82.317
flat angles C4'-P-C4' energy: -94.379
flat angles P-C4'-P energy: -59.795
tors. eta vs tors. theta energy: -96.159
Dist. restrs. and SS energy: 1.695 (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: 5
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -1117.738896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.738896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.194638 (E_RNA)
where:
Base-Base interactions energy: -767.343
where: short stacking energy: -331.951
Base-Backbone interact. energy: -1.589
local terms energy: -351.262656
where:
bonds (distance) C4'-P energy: -75.047
bonds (distance) P-C4' energy: -63.569
flat angles C4'-P-C4' energy: -85.684
flat angles P-C4'-P energy: -44.950
tors. eta vs tors. theta energy: -82.013
Dist. restrs. and SS energy: 2.456 (S_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: 38
Temperature: 1.300000
Total energy: -1100.194000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.194000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.045694 (E_RNA)
where:
Base-Base interactions energy: -730.312
where: short stacking energy: -301.906
Base-Backbone interact. energy: -1.317
local terms energy: -370.416785
where:
bonds (distance) C4'-P energy: -78.918
bonds (distance) P-C4' energy: -77.477
flat angles C4'-P-C4' energy: -88.070
flat angles P-C4'-P energy: -47.494
tors. eta vs tors. theta energy: -78.457
Dist. restrs. and SS energy: 1.852 (S_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: 38
Temperature: 1.350000
Total energy: -1059.032408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.032408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.319318 (E_RNA)
where:
Base-Base interactions energy: -677.383
where: short stacking energy: -277.575
Base-Backbone interact. energy: -1.688
local terms energy: -381.247769
where:
bonds (distance) C4'-P energy: -80.710
bonds (distance) P-C4' energy: -88.844
flat angles C4'-P-C4' energy: -78.153
flat angles P-C4'-P energy: -63.365
tors. eta vs tors. theta energy: -70.177
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: 1, replica: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1688.676258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.676258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.534110 (E_RNA)
where:
Base-Base interactions energy: -1146.293
where: short stacking energy: -491.392
Base-Backbone interact. energy: -0.378
local terms energy: -542.862760
where:
bonds (distance) C4'-P energy: -100.609
bonds (distance) P-C4' energy: -100.328
flat angles C4'-P-C4' energy: -104.309
flat angles P-C4'-P energy: -76.227
tors. eta vs tors. theta energy: -161.390
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: 2, replica: 8
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1573.008694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.008694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.100607 (E_RNA)
where:
Base-Base interactions energy: -1050.255
where: short stacking energy: -471.996
Base-Backbone interact. energy: -1.273
local terms energy: -522.572798
where:
bonds (distance) C4'-P energy: -97.625
bonds (distance) P-C4' energy: -99.352
flat angles C4'-P-C4' energy: -111.764
flat angles P-C4'-P energy: -70.057
tors. eta vs tors. theta energy: -143.775
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: 4
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1440.942764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.942764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.934104 (E_RNA)
where:
Base-Base interactions energy: -941.803
where: short stacking energy: -439.936
Base-Backbone interact. energy: -0.562
local terms energy: -499.568384
where:
bonds (distance) C4'-P energy: -96.844
bonds (distance) P-C4' energy: -100.368
flat angles C4'-P-C4' energy: -98.447
flat angles P-C4'-P energy: -70.255
tors. eta vs tors. theta energy: -133.655
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: 4, replica: 10
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1344.173660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.173660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.878193 (E_RNA)
where:
Base-Base interactions energy: -897.817
where: short stacking energy: -419.744
Base-Backbone interact. energy: -1.560
local terms energy: -446.501033
where:
bonds (distance) C4'-P energy: -79.186
bonds (distance) P-C4' energy: -84.694
flat angles C4'-P-C4' energy: -107.069
flat angles P-C4'-P energy: -62.754
tors. eta vs tors. theta energy: -112.799
Dist. restrs. and SS energy: 1.705 (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: 2
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1288.579647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.579647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.391515 (E_RNA)
where:
Base-Base interactions energy: -846.839
where: short stacking energy: -394.136
Base-Backbone interact. energy: -0.272
local terms energy: -442.280591
where:
bonds (distance) C4'-P energy: -86.300
bonds (distance) P-C4' energy: -82.241
flat angles C4'-P-C4' energy: -90.831
flat angles P-C4'-P energy: -62.365
tors. eta vs tors. theta energy: -120.544
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: 6, replica: 1
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -1339.015429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.015429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.371018 (E_RNA)
where:
Base-Base interactions energy: -908.470
where: short stacking energy: -383.003
Base-Backbone interact. energy: -0.111
local terms energy: -430.789460
where:
bonds (distance) C4'-P energy: -78.989
bonds (distance) P-C4' energy: -95.920
flat angles C4'-P-C4' energy: -83.480
flat angles P-C4'-P energy: -59.162
tors. eta vs tors. theta energy: -113.238
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: 7, replica: 6
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -1227.826726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.826726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.163834 (E_RNA)
where:
Base-Base interactions energy: -826.335
where: short stacking energy: -375.896
Base-Backbone interact. energy: -0.465
local terms energy: -403.364155
where:
bonds (distance) C4'-P energy: -78.623
bonds (distance) P-C4' energy: -79.510
flat angles C4'-P-C4' energy: -81.197
flat angles P-C4'-P energy: -54.831
tors. eta vs tors. theta energy: -109.204
Dist. restrs. and SS energy: 2.337 (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: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -1145.106077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.106077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.776190 (E_RNA)
where:
Base-Base interactions energy: -739.041
where: short stacking energy: -322.853
Base-Backbone interact. energy: -2.834
local terms energy: -403.901730
where:
bonds (distance) C4'-P energy: -83.849
bonds (distance) P-C4' energy: -83.759
flat angles C4'-P-C4' energy: -93.059
flat angles P-C4'-P energy: -55.684
tors. eta vs tors. theta energy: -87.551
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: 9, replica: 7
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -1118.586723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.586723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.332238 (E_RNA)
where:
Base-Base interactions energy: -739.213
where: short stacking energy: -313.746
Base-Backbone interact. energy: -1.106
local terms energy: -379.012859
where:
bonds (distance) C4'-P energy: -81.784
bonds (distance) P-C4' energy: -85.420
flat angles C4'-P-C4' energy: -85.311
flat angles P-C4'-P energy: -49.760
tors. eta vs tors. theta energy: -76.738
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: 10, replica: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -1080.391323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.391323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.290322 (E_RNA)
where:
Base-Base interactions energy: -714.681
where: short stacking energy: -292.558
Base-Backbone interact. energy: -1.917
local terms energy: -364.692957
where:
bonds (distance) C4'-P energy: -72.250
bonds (distance) P-C4' energy: -78.836
flat angles C4'-P-C4' energy: -79.558
flat angles P-C4'-P energy: -50.356
tors. eta vs tors. theta energy: -83.693
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: 1, replica: 9
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1677.061958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.061958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.502942 (E_RNA)
where:
Base-Base interactions energy: -1126.738
where: short stacking energy: -487.959
Base-Backbone interact. energy: 0.702
local terms energy: -552.467407
where:
bonds (distance) C4'-P energy: -97.294
bonds (distance) P-C4' energy: -96.364
flat angles C4'-P-C4' energy: -117.187
flat angles P-C4'-P energy: -84.395
tors. eta vs tors. theta energy: -157.227
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: 2, replica: 8
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1567.333857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.333857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.639391 (E_RNA)
where:
Base-Base interactions energy: -1053.426
where: short stacking energy: -471.651
Base-Backbone interact. energy: -0.769
local terms energy: -515.443460
where:
bonds (distance) C4'-P energy: -99.817
bonds (distance) P-C4' energy: -94.085
flat angles C4'-P-C4' energy: -105.774
flat angles P-C4'-P energy: -77.465
tors. eta vs tors. theta energy: -138.303
Dist. restrs. and SS energy: 2.306 (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: 4
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1479.571226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.571226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.185662 (E_RNA)
where:
Base-Base interactions energy: -996.150
where: short stacking energy: -437.831
Base-Backbone interact. energy: -0.980
local terms energy: -483.055681
where:
bonds (distance) C4'-P energy: -85.479
bonds (distance) P-C4' energy: -86.904
flat angles C4'-P-C4' energy: -112.847
flat angles P-C4'-P energy: -73.287
tors. eta vs tors. theta energy: -124.539
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: 40
Temperature: 1.050000
Total energy: -1340.295220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.295220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.211144 (E_RNA)
where:
Base-Base interactions energy: -880.632
where: short stacking energy: -412.902
Base-Backbone interact. energy: 0.028
local terms energy: -463.607252
where:
bonds (distance) C4'-P energy: -81.003
bonds (distance) P-C4' energy: -106.593
flat angles C4'-P-C4' energy: -94.084
flat angles P-C4'-P energy: -67.882
tors. eta vs tors. theta energy: -114.045
Dist. restrs. and SS energy: 3.916 (S_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: 40
Temperature: 1.100000
Total energy: -1298.084758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.084758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.295510 (E_RNA)
where:
Base-Base interactions energy: -859.419
where: short stacking energy: -398.815
Base-Backbone interact. energy: 0.378
local terms energy: -440.254245
where:
bonds (distance) C4'-P energy: -79.552
bonds (distance) P-C4' energy: -88.518
flat angles C4'-P-C4' energy: -102.357
flat angles P-C4'-P energy: -64.576
tors. eta vs tors. theta energy: -105.252
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: 6, replica: 1
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -1340.067035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.067035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.297040 (E_RNA)
where:
Base-Base interactions energy: -869.604
where: short stacking energy: -381.304
Base-Backbone interact. energy: -0.996
local terms energy: -470.697043
where:
bonds (distance) C4'-P energy: -96.082
bonds (distance) P-C4' energy: -87.225
flat angles C4'-P-C4' energy: -100.299
flat angles P-C4'-P energy: -71.730
tors. eta vs tors. theta energy: -115.360
Dist. restrs. and SS energy: 1.230 (S_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: -1209.970890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.970890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.038492 (E_RNA)
where:
Base-Base interactions energy: -796.770
where: short stacking energy: -352.968
Base-Backbone interact. energy: -0.282
local terms energy: -413.986112
where:
bonds (distance) C4'-P energy: -84.656
bonds (distance) P-C4' energy: -89.504
flat angles C4'-P-C4' energy: -96.060
flat angles P-C4'-P energy: -54.471
tors. eta vs tors. theta energy: -89.296
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: 5
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -1120.890417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.890417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.157845 (E_RNA)
where:
Base-Base interactions energy: -732.650
where: short stacking energy: -309.801
Base-Backbone interact. energy: 0.307
local terms energy: -389.814487
where:
bonds (distance) C4'-P energy: -76.362
bonds (distance) P-C4' energy: -76.742
flat angles C4'-P-C4' energy: -90.537
flat angles P-C4'-P energy: -56.049
tors. eta vs tors. theta energy: -90.124
Dist. restrs. and SS energy: 1.267 (S_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: 40
Temperature: 1.300000
Total energy: -1103.889372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.889372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.137229 (E_RNA)
where:
Base-Base interactions energy: -716.758
where: short stacking energy: -331.576
Base-Backbone interact. energy: 2.661
local terms energy: -392.040109
where:
bonds (distance) C4'-P energy: -76.296
bonds (distance) P-C4' energy: -92.159
flat angles C4'-P-C4' energy: -70.145
flat angles P-C4'-P energy: -60.073
tors. eta vs tors. theta energy: -93.367
Dist. restrs. and SS energy: 2.248 (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: 40
Temperature: 1.350000
Total energy: -1038.416073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.416073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.263714 (E_RNA)
where:
Base-Base interactions energy: -682.230
where: short stacking energy: -275.888
Base-Backbone interact. energy: -3.028
local terms energy: -355.006233
where:
bonds (distance) C4'-P energy: -78.050
bonds (distance) P-C4' energy: -83.331
flat angles C4'-P-C4' energy: -78.587
flat angles P-C4'-P energy: -55.756
tors. eta vs tors. theta energy: -59.282
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: 1, replica: 9
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1679.669682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.669682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.152872 (E_RNA)
where:
Base-Base interactions energy: -1141.085
where: short stacking energy: -510.924
Base-Backbone interact. energy: 0.614
local terms energy: -540.682141
where:
bonds (distance) C4'-P energy: -96.160
bonds (distance) P-C4' energy: -102.740
flat angles C4'-P-C4' energy: -112.388
flat angles P-C4'-P energy: -72.685
tors. eta vs tors. theta energy: -156.709
Dist. restrs. and SS energy: 1.483 (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: 41
Temperature: 0.950000
Total energy: -1558.329089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.329089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.190708 (E_RNA)
where:
Base-Base interactions energy: -1055.397
where: short stacking energy: -463.747
Base-Backbone interact. energy: 1.781
local terms energy: -505.574192
where:
bonds (distance) C4'-P energy: -93.616
bonds (distance) P-C4' energy: -94.425
flat angles C4'-P-C4' energy: -108.471
flat angles P-C4'-P energy: -65.368
tors. eta vs tors. theta energy: -143.694
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: 4
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1495.309264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.309264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.237660 (E_RNA)
where:
Base-Base interactions energy: -976.976
where: short stacking energy: -432.180
Base-Backbone interact. energy: -2.913
local terms energy: -516.348936
where:
bonds (distance) C4'-P energy: -96.543
bonds (distance) P-C4' energy: -102.680
flat angles C4'-P-C4' energy: -107.462
flat angles P-C4'-P energy: -73.930
tors. eta vs tors. theta energy: -135.734
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: 4, replica: 10
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1375.792746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.792746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.908186 (E_RNA)
where:
Base-Base interactions energy: -914.317
where: short stacking energy: -417.365
Base-Backbone interact. energy: -2.163
local terms energy: -460.428275
where:
bonds (distance) C4'-P energy: -86.743
bonds (distance) P-C4' energy: -99.922
flat angles C4'-P-C4' energy: -91.580
flat angles P-C4'-P energy: -67.186
tors. eta vs tors. theta energy: -114.997
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: 5, replica: 2
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1301.173686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.173686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.595291 (E_RNA)
where:
Base-Base interactions energy: -843.951
where: short stacking energy: -379.914
Base-Backbone interact. energy: -0.195
local terms energy: -459.449318
where:
bonds (distance) C4'-P energy: -86.814
bonds (distance) P-C4' energy: -98.370
flat angles C4'-P-C4' energy: -94.712
flat angles P-C4'-P energy: -72.211
tors. eta vs tors. theta energy: -107.342
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: 6, replica: 1
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -1296.749528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.749528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.571474 (E_RNA)
where:
Base-Base interactions energy: -880.938
where: short stacking energy: -389.271
Base-Backbone interact. energy: 0.998
local terms energy: -418.631679
where:
bonds (distance) C4'-P energy: -89.509
bonds (distance) P-C4' energy: -78.323
flat angles C4'-P-C4' energy: -97.352
flat angles P-C4'-P energy: -54.975
tors. eta vs tors. theta energy: -98.473
Dist. restrs. and SS energy: 1.822 (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: 6
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -1192.284585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.284585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.207481 (E_RNA)
where:
Base-Base interactions energy: -773.039
where: short stacking energy: -351.272
Base-Backbone interact. energy: -0.264
local terms energy: -420.904330
where:
bonds (distance) C4'-P energy: -76.643
bonds (distance) P-C4' energy: -93.449
flat angles C4'-P-C4' energy: -104.948
flat angles P-C4'-P energy: -49.827
tors. eta vs tors. theta energy: -96.037
Dist. restrs. and SS energy: 1.923 (S_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: 41
Temperature: 1.250000
Total energy: -1147.294974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.294974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.606796 (E_RNA)
where:
Base-Base interactions energy: -735.019
where: short stacking energy: -317.077
Base-Backbone interact. energy: -0.818
local terms energy: -411.769420
where:
bonds (distance) C4'-P energy: -79.479
bonds (distance) P-C4' energy: -94.307
flat angles C4'-P-C4' energy: -81.010
flat angles P-C4'-P energy: -70.393
tors. eta vs tors. theta energy: -86.581
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: 9, replica: 7
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -1075.378967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.378967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.942790 (E_RNA)
where:
Base-Base interactions energy: -697.712
where: short stacking energy: -312.482
Base-Backbone interact. energy: -0.138
local terms energy: -380.092850
where:
bonds (distance) C4'-P energy: -67.348
bonds (distance) P-C4' energy: -88.666
flat angles C4'-P-C4' energy: -92.524
flat angles P-C4'-P energy: -56.136
tors. eta vs tors. theta energy: -75.418
Dist. restrs. and SS energy: 2.564 (S_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: 41
Temperature: 1.350000
Total energy: -1040.912613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.912613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.045965 (E_RNA)
where:
Base-Base interactions energy: -674.043
where: short stacking energy: -289.503
Base-Backbone interact. energy: -1.919
local terms energy: -367.083757
where:
bonds (distance) C4'-P energy: -70.546
bonds (distance) P-C4' energy: -84.318
flat angles C4'-P-C4' energy: -81.823
flat angles P-C4'-P energy: -57.608
tors. eta vs tors. theta energy: -72.788
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: 1, replica: 9
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1674.697445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.697445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.485849 (E_RNA)
where:
Base-Base interactions energy: -1152.249
where: short stacking energy: -487.235
Base-Backbone interact. energy: -0.728
local terms energy: -522.509190
where:
bonds (distance) C4'-P energy: -96.076
bonds (distance) P-C4' energy: -92.824
flat angles C4'-P-C4' energy: -102.874
flat angles P-C4'-P energy: -77.904
tors. eta vs tors. theta energy: -152.831
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: 42
Temperature: 0.950000
Total energy: -1574.707858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.707858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.403510 (E_RNA)
where:
Base-Base interactions energy: -1076.390
where: short stacking energy: -473.260
Base-Backbone interact. energy: -3.954
local terms energy: -495.059747
where:
bonds (distance) C4'-P energy: -86.580
bonds (distance) P-C4' energy: -85.589
flat angles C4'-P-C4' energy: -110.610
flat angles P-C4'-P energy: -78.176
tors. eta vs tors. theta energy: -134.105
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: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1475.352929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.352929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.260009 (E_RNA)
where:
Base-Base interactions energy: -992.332
where: short stacking energy: -445.020
Base-Backbone interact. energy: -0.562
local terms energy: -483.365287
where:
bonds (distance) C4'-P energy: -92.761
bonds (distance) P-C4' energy: -96.149
flat angles C4'-P-C4' energy: -97.608
flat angles P-C4'-P energy: -66.780
tors. eta vs tors. theta energy: -130.068
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: 10
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1372.804806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.804806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.711604 (E_RNA)
where:
Base-Base interactions energy: -910.695
where: short stacking energy: -422.094
Base-Backbone interact. energy: -1.617
local terms energy: -461.400093
where:
bonds (distance) C4'-P energy: -91.189
bonds (distance) P-C4' energy: -87.747
flat angles C4'-P-C4' energy: -105.212
flat angles P-C4'-P energy: -64.623
tors. eta vs tors. theta energy: -112.629
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: 5, replica: 2
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1300.630628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.630628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.233364 (E_RNA)
where:
Base-Base interactions energy: -846.368
where: short stacking energy: -375.686
Base-Backbone interact. energy: -1.281
local terms energy: -453.584530
where:
bonds (distance) C4'-P energy: -87.740
bonds (distance) P-C4' energy: -89.732
flat angles C4'-P-C4' energy: -100.248
flat angles P-C4'-P energy: -57.029
tors. eta vs tors. theta energy: -118.835
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: 1
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -1306.678672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.678672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.704914 (E_RNA)
where:
Base-Base interactions energy: -874.017
where: short stacking energy: -362.957
Base-Backbone interact. energy: 0.215
local terms energy: -433.903071
where:
bonds (distance) C4'-P energy: -74.956
bonds (distance) P-C4' energy: -84.317
flat angles C4'-P-C4' energy: -99.223
flat angles P-C4'-P energy: -63.874
tors. eta vs tors. theta energy: -111.533
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: 6
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -1204.603552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.603552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.989202 (E_RNA)
where:
Base-Base interactions energy: -813.713
where: short stacking energy: -363.720
Base-Backbone interact. energy: -1.366
local terms energy: -390.910100
where:
bonds (distance) C4'-P energy: -65.751
bonds (distance) P-C4' energy: -84.847
flat angles C4'-P-C4' energy: -98.228
flat angles P-C4'-P energy: -53.602
tors. eta vs tors. theta energy: -88.482
Dist. restrs. and SS energy: 1.386 (S_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: 42
Temperature: 1.250000
Total energy: -1118.389146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.389146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.431134 (E_RNA)
where:
Base-Base interactions energy: -733.227
where: short stacking energy: -318.834
Base-Backbone interact. energy: -1.523
local terms energy: -384.680727
where:
bonds (distance) C4'-P energy: -77.061
bonds (distance) P-C4' energy: -74.560
flat angles C4'-P-C4' energy: -94.089
flat angles P-C4'-P energy: -58.039
tors. eta vs tors. theta energy: -80.932
Dist. restrs. and SS energy: 1.042 (S_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: 42
Temperature: 1.300000
Total energy: -1086.251000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.251000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.657661 (E_RNA)
where:
Base-Base interactions energy: -735.396
where: short stacking energy: -304.535
Base-Backbone interact. energy: -0.126
local terms energy: -352.136009
where:
bonds (distance) C4'-P energy: -67.415
bonds (distance) P-C4' energy: -72.053
flat angles C4'-P-C4' energy: -88.486
flat angles P-C4'-P energy: -40.109
tors. eta vs tors. theta energy: -84.073
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: 10, replica: 7
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -1077.092240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.092240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.268112 (E_RNA)
where:
Base-Base interactions energy: -719.176
where: short stacking energy: -304.258
Base-Backbone interact. energy: -1.829
local terms energy: -358.262978
where:
bonds (distance) C4'-P energy: -71.380
bonds (distance) P-C4' energy: -79.246
flat angles C4'-P-C4' energy: -70.901
flat angles P-C4'-P energy: -62.629
tors. eta vs tors. theta energy: -74.107
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: 9
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1684.620092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.620092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.932063 (E_RNA)
where:
Base-Base interactions energy: -1134.059
where: short stacking energy: -483.169
Base-Backbone interact. energy: -1.247
local terms energy: -549.625526
where:
bonds (distance) C4'-P energy: -97.707
bonds (distance) P-C4' energy: -114.048
flat angles C4'-P-C4' energy: -104.437
flat angles P-C4'-P energy: -72.170
tors. eta vs tors. theta energy: -161.264
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: 8
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1566.821782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.821782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.965257 (E_RNA)
where:
Base-Base interactions energy: -1066.332
where: short stacking energy: -468.947
Base-Backbone interact. energy: -3.245
local terms energy: -498.388517
where:
bonds (distance) C4'-P energy: -86.450
bonds (distance) P-C4' energy: -93.599
flat angles C4'-P-C4' energy: -114.747
flat angles P-C4'-P energy: -72.997
tors. eta vs tors. theta energy: -130.595
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: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1502.335720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.335720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.012604 (E_RNA)
where:
Base-Base interactions energy: -994.574
where: short stacking energy: -433.420
Base-Backbone interact. energy: -1.706
local terms energy: -506.732964
where:
bonds (distance) C4'-P energy: -95.329
bonds (distance) P-C4' energy: -96.129
flat angles C4'-P-C4' energy: -117.386
flat angles P-C4'-P energy: -74.220
tors. eta vs tors. theta energy: -123.668
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: 10
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1377.952371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.952371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.061056 (E_RNA)
where:
Base-Base interactions energy: -910.721
where: short stacking energy: -419.753
Base-Backbone interact. energy: -0.690
local terms energy: -467.649441
where:
bonds (distance) C4'-P energy: -74.006
bonds (distance) P-C4' energy: -107.454
flat angles C4'-P-C4' energy: -91.208
flat angles P-C4'-P energy: -65.847
tors. eta vs tors. theta energy: -129.134
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: 5, replica: 2
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1275.542707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.542707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.719320 (E_RNA)
where:
Base-Base interactions energy: -829.058
where: short stacking energy: -372.171
Base-Backbone interact. energy: -0.159
local terms energy: -447.502138
where:
bonds (distance) C4'-P energy: -75.977
bonds (distance) P-C4' energy: -90.681
flat angles C4'-P-C4' energy: -107.787
flat angles P-C4'-P energy: -63.609
tors. eta vs tors. theta energy: -109.448
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: 6, replica: 1
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -1288.915519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.915519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.890131 (E_RNA)
where:
Base-Base interactions energy: -868.288
where: short stacking energy: -364.998
Base-Backbone interact. energy: -0.816
local terms energy: -421.786786
where:
bonds (distance) C4'-P energy: -75.629
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -94.404
flat angles P-C4'-P energy: -59.422
tors. eta vs tors. theta energy: -95.710
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: 43
Temperature: 1.200000
Total energy: -1174.396282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.396282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.011093 (E_RNA)
where:
Base-Base interactions energy: -778.900
where: short stacking energy: -343.620
Base-Backbone interact. energy: -0.118
local terms energy: -395.993103
where:
bonds (distance) C4'-P energy: -65.937
bonds (distance) P-C4' energy: -92.308
flat angles C4'-P-C4' energy: -90.032
flat angles P-C4'-P energy: -62.663
tors. eta vs tors. theta energy: -85.053
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: 5
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -1132.484603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.484603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.574005 (E_RNA)
where:
Base-Base interactions energy: -736.530
where: short stacking energy: -322.476
Base-Backbone interact. energy: 0.939
local terms energy: -397.982635
where:
bonds (distance) C4'-P energy: -81.749
bonds (distance) P-C4' energy: -88.288
flat angles C4'-P-C4' energy: -77.748
flat angles P-C4'-P energy: -68.278
tors. eta vs tors. theta energy: -81.920
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: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -1107.308245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.308245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.029065 (E_RNA)
where:
Base-Base interactions energy: -739.518
where: short stacking energy: -322.915
Base-Backbone interact. energy: 0.191
local terms energy: -369.701805
where:
bonds (distance) C4'-P energy: -78.947
bonds (distance) P-C4' energy: -67.845
flat angles C4'-P-C4' energy: -84.889
flat angles P-C4'-P energy: -52.382
tors. eta vs tors. theta energy: -85.639
Dist. restrs. and SS energy: 1.721 (S_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: 43
Temperature: 1.350000
Total energy: -1050.362386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.362386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.623077 (E_RNA)
where:
Base-Base interactions energy: -658.478
where: short stacking energy: -286.989
Base-Backbone interact. energy: -1.046
local terms energy: -393.100017
where:
bonds (distance) C4'-P energy: -77.112
bonds (distance) P-C4' energy: -85.055
flat angles C4'-P-C4' energy: -97.001
flat angles P-C4'-P energy: -58.502
tors. eta vs tors. theta energy: -75.431
Dist. restrs. and SS energy: 2.261 (S_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: 44
Temperature: 0.900000
Total energy: -1605.209887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.209887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.730419 (E_RNA)
where:
Base-Base interactions energy: -1111.848
where: short stacking energy: -454.749
Base-Backbone interact. energy: -0.134
local terms energy: -493.748860
where:
bonds (distance) C4'-P energy: -95.724
bonds (distance) P-C4' energy: -95.638
flat angles C4'-P-C4' energy: -108.649
flat angles P-C4'-P energy: -70.241
tors. eta vs tors. theta energy: -123.496
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: 2, replica: 9
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1625.272474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.272474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.845209 (E_RNA)
where:
Base-Base interactions energy: -1091.479
where: short stacking energy: -478.512
Base-Backbone interact. energy: -1.265
local terms energy: -533.101156
where:
bonds (distance) C4'-P energy: -93.572
bonds (distance) P-C4' energy: -103.272
flat angles C4'-P-C4' energy: -110.978
flat angles P-C4'-P energy: -78.140
tors. eta vs tors. theta energy: -147.139
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: 4
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1529.048408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.048408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.630004 (E_RNA)
where:
Base-Base interactions energy: -1032.517
where: short stacking energy: -468.826
Base-Backbone interact. energy: -2.098
local terms energy: -496.014794
where:
bonds (distance) C4'-P energy: -83.272
bonds (distance) P-C4' energy: -98.545
flat angles C4'-P-C4' energy: -104.490
flat angles P-C4'-P energy: -72.833
tors. eta vs tors. theta energy: -136.875
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: 4, replica: 10
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1375.812451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.812451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.082214 (E_RNA)
where:
Base-Base interactions energy: -923.909
where: short stacking energy: -425.662
Base-Backbone interact. energy: -1.113
local terms energy: -452.060353
where:
bonds (distance) C4'-P energy: -91.508
bonds (distance) P-C4' energy: -88.468
flat angles C4'-P-C4' energy: -94.296
flat angles P-C4'-P energy: -58.631
tors. eta vs tors. theta energy: -119.158
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: 5, replica: 1
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1325.530214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.530214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.403084 (E_RNA)
where:
Base-Base interactions energy: -889.503
where: short stacking energy: -358.034
Base-Backbone interact. energy: -4.021
local terms energy: -432.879040
where:
bonds (distance) C4'-P energy: -99.056
bonds (distance) P-C4' energy: -72.663
flat angles C4'-P-C4' energy: -99.204
flat angles P-C4'-P energy: -64.668
tors. eta vs tors. theta energy: -97.289
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: 6, replica: 2
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -1266.103714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.103714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.864638 (E_RNA)
where:
Base-Base interactions energy: -855.912
where: short stacking energy: -358.884
Base-Backbone interact. energy: 2.575
local terms energy: -413.527454
where:
bonds (distance) C4'-P energy: -71.860
bonds (distance) P-C4' energy: -93.425
flat angles C4'-P-C4' energy: -76.773
flat angles P-C4'-P energy: -72.381
tors. eta vs tors. theta energy: -99.088
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: 44
Temperature: 1.200000
Total energy: -1164.694298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.694298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.686385 (E_RNA)
where:
Base-Base interactions energy: -753.953
where: short stacking energy: -336.632
Base-Backbone interact. energy: 0.878
local terms energy: -412.611483
where:
bonds (distance) C4'-P energy: -95.701
bonds (distance) P-C4' energy: -94.330
flat angles C4'-P-C4' energy: -79.665
flat angles P-C4'-P energy: -60.584
tors. eta vs tors. theta energy: -82.332
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: 5
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -1125.500992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.500992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.657153 (E_RNA)
where:
Base-Base interactions energy: -742.197
where: short stacking energy: -331.467
Base-Backbone interact. energy: -0.336
local terms energy: -384.124128
where:
bonds (distance) C4'-P energy: -77.676
bonds (distance) P-C4' energy: -81.658
flat angles C4'-P-C4' energy: -84.253
flat angles P-C4'-P energy: -60.467
tors. eta vs tors. theta energy: -80.071
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: 9, replica: 7
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -1095.823905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.823905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.503530 (E_RNA)
where:
Base-Base interactions energy: -732.546
where: short stacking energy: -326.292
Base-Backbone interact. energy: 5.174
local terms energy: -370.131420
where:
bonds (distance) C4'-P energy: -75.292
bonds (distance) P-C4' energy: -67.552
flat angles C4'-P-C4' energy: -73.793
flat angles P-C4'-P energy: -56.784
tors. eta vs tors. theta energy: -96.710
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: 10, replica: 3
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -1041.194920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.194920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.290471 (E_RNA)
where:
Base-Base interactions energy: -682.688
where: short stacking energy: -299.994
Base-Backbone interact. energy: -0.414
local terms energy: -359.188359
where:
bonds (distance) C4'-P energy: -60.889
bonds (distance) P-C4' energy: -85.674
flat angles C4'-P-C4' energy: -98.305
flat angles P-C4'-P energy: -46.542
tors. eta vs tors. theta energy: -67.779
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: 1, replica: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1627.696486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.696486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.695470 (E_RNA)
where:
Base-Base interactions energy: -1099.757
where: short stacking energy: -486.486
Base-Backbone interact. energy: -2.005
local terms energy: -527.932875
where:
bonds (distance) C4'-P energy: -98.154
bonds (distance) P-C4' energy: -106.411
flat angles C4'-P-C4' energy: -102.697
flat angles P-C4'-P energy: -88.628
tors. eta vs tors. theta energy: -132.043
Dist. restrs. and SS energy: 1.999 (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: 9
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1607.193534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.193534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.551071 (E_RNA)
where:
Base-Base interactions energy: -1088.698
where: short stacking energy: -492.840
Base-Backbone interact. energy: 0.069
local terms energy: -518.922584
where:
bonds (distance) C4'-P energy: -98.474
bonds (distance) P-C4' energy: -88.837
flat angles C4'-P-C4' energy: -113.349
flat angles P-C4'-P energy: -72.982
tors. eta vs tors. theta energy: -145.280
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: 3, replica: 4
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1487.348962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.348962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.466427 (E_RNA)
where:
Base-Base interactions energy: -1007.863
where: short stacking energy: -428.026
Base-Backbone interact. energy: -0.031
local terms energy: -481.572354
where:
bonds (distance) C4'-P energy: -93.988
bonds (distance) P-C4' energy: -88.545
flat angles C4'-P-C4' energy: -103.954
flat angles P-C4'-P energy: -72.251
tors. eta vs tors. theta energy: -122.834
Dist. restrs. and SS energy: 2.117 (S_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: 45
Temperature: 1.050000
Total energy: -1406.488070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.488070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.385200 (E_RNA)
where:
Base-Base interactions energy: -935.944
where: short stacking energy: -431.830
Base-Backbone interact. energy: -1.983
local terms energy: -469.458382
where:
bonds (distance) C4'-P energy: -86.039
bonds (distance) P-C4' energy: -92.259
flat angles C4'-P-C4' energy: -102.203
flat angles P-C4'-P energy: -61.114
tors. eta vs tors. theta energy: -127.844
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: 45
Temperature: 1.100000
Total energy: -1332.217726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.217726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.705645 (E_RNA)
where:
Base-Base interactions energy: -864.116
where: short stacking energy: -387.413
Base-Backbone interact. energy: -1.377
local terms energy: -468.212832
where:
bonds (distance) C4'-P energy: -84.219
bonds (distance) P-C4' energy: -95.626
flat angles C4'-P-C4' energy: -105.751
flat angles P-C4'-P energy: -63.319
tors. eta vs tors. theta energy: -119.298
Dist. restrs. and SS energy: 1.488 (S_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: 45
Temperature: 1.150000
Total energy: -1219.495434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.495434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.366091 (E_RNA)
where:
Base-Base interactions energy: -805.212
where: short stacking energy: -361.501
Base-Backbone interact. energy: -1.729
local terms energy: -413.424835
where:
bonds (distance) C4'-P energy: -86.311
bonds (distance) P-C4' energy: -82.097
flat angles C4'-P-C4' energy: -96.402
flat angles P-C4'-P energy: -58.622
tors. eta vs tors. theta energy: -89.992
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: 7, replica: 6
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -1173.066654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.066654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.990854 (E_RNA)
where:
Base-Base interactions energy: -751.801
where: short stacking energy: -334.641
Base-Backbone interact. energy: 0.302
local terms energy: -423.491601
where:
bonds (distance) C4'-P energy: -89.617
bonds (distance) P-C4' energy: -85.908
flat angles C4'-P-C4' energy: -97.984
flat angles P-C4'-P energy: -50.011
tors. eta vs tors. theta energy: -99.971
Dist. restrs. and SS energy: 1.924 (S_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: 45
Temperature: 1.250000
Total energy: -1127.782202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.782202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.032679 (E_RNA)
where:
Base-Base interactions energy: -744.342
where: short stacking energy: -316.012
Base-Backbone interact. energy: -0.003
local terms energy: -384.687312
where:
bonds (distance) C4'-P energy: -82.842
bonds (distance) P-C4' energy: -79.739
flat angles C4'-P-C4' energy: -93.226
flat angles P-C4'-P energy: -37.699
tors. eta vs tors. theta energy: -91.180
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -1082.529861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.460606 (E_RNA)
where:
Base-Base interactions energy: -716.197
where: short stacking energy: -321.318
Base-Backbone interact. energy: -0.495
local terms energy: -367.768361
where:
bonds (distance) C4'-P energy: -73.822
bonds (distance) P-C4' energy: -86.066
flat angles C4'-P-C4' energy: -68.003
flat angles P-C4'-P energy: -50.926
tors. eta vs tors. theta energy: -88.951
Dist. restrs. and SS energy: 1.931 (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: 45
Temperature: 1.350000
Total energy: -1041.963172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.963172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.907620 (E_RNA)
where:
Base-Base interactions energy: -683.780
where: short stacking energy: -301.397
Base-Backbone interact. energy: 0.269
local terms energy: -359.396267
where:
bonds (distance) C4'-P energy: -70.660
bonds (distance) P-C4' energy: -86.935
flat angles C4'-P-C4' energy: -67.744
flat angles P-C4'-P energy: -54.157
tors. eta vs tors. theta energy: -79.900
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: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1623.019954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.019954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.417865 (E_RNA)
where:
Base-Base interactions energy: -1109.935
where: short stacking energy: -478.816
Base-Backbone interact. energy: -0.208
local terms energy: -513.274769
where:
bonds (distance) C4'-P energy: -82.243
bonds (distance) P-C4' energy: -96.665
flat angles C4'-P-C4' energy: -118.826
flat angles P-C4'-P energy: -70.630
tors. eta vs tors. theta energy: -144.911
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: 9
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1588.181638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.181638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.023122 (E_RNA)
where:
Base-Base interactions energy: -1071.952
where: short stacking energy: -467.387
Base-Backbone interact. energy: -3.043
local terms energy: -515.028260
where:
bonds (distance) C4'-P energy: -90.396
bonds (distance) P-C4' energy: -98.066
flat angles C4'-P-C4' energy: -112.202
flat angles P-C4'-P energy: -67.427
tors. eta vs tors. theta energy: -146.936
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: 3, replica: 4
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1503.349932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.349932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.426521 (E_RNA)
where:
Base-Base interactions energy: -1017.592
where: short stacking energy: -434.449
Base-Backbone interact. energy: -1.542
local terms energy: -485.292488
where:
bonds (distance) C4'-P energy: -83.624
bonds (distance) P-C4' energy: -93.873
flat angles C4'-P-C4' energy: -114.169
flat angles P-C4'-P energy: -67.644
tors. eta vs tors. theta energy: -125.984
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: 4, replica: 10
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1435.365702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.365702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.823381 (E_RNA)
where:
Base-Base interactions energy: -959.819
where: short stacking energy: -427.820
Base-Backbone interact. energy: -0.183
local terms energy: -475.821840
where:
bonds (distance) C4'-P energy: -92.305
bonds (distance) P-C4' energy: -73.860
flat angles C4'-P-C4' energy: -97.819
flat angles P-C4'-P energy: -75.894
tors. eta vs tors. theta energy: -135.945
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: 1
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1300.105322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.105322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.780845 (E_RNA)
where:
Base-Base interactions energy: -873.770
where: short stacking energy: -365.214
Base-Backbone interact. energy: -0.750
local terms energy: -426.260988
where:
bonds (distance) C4'-P energy: -85.985
bonds (distance) P-C4' energy: -89.140
flat angles C4'-P-C4' energy: -100.795
flat angles P-C4'-P energy: -57.501
tors. eta vs tors. theta energy: -92.841
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: 2
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -1252.066879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.066879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.075940 (E_RNA)
where:
Base-Base interactions energy: -805.345
where: short stacking energy: -358.948
Base-Backbone interact. energy: -0.684
local terms energy: -447.047115
where:
bonds (distance) C4'-P energy: -83.038
bonds (distance) P-C4' energy: -84.764
flat angles C4'-P-C4' energy: -97.204
flat angles P-C4'-P energy: -71.146
tors. eta vs tors. theta energy: -110.895
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: 6
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -1182.462652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.462652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.479101 (E_RNA)
where:
Base-Base interactions energy: -801.091
where: short stacking energy: -345.221
Base-Backbone interact. energy: -1.965
local terms energy: -380.422755
where:
bonds (distance) C4'-P energy: -82.235
bonds (distance) P-C4' energy: -73.421
flat angles C4'-P-C4' energy: -83.904
flat angles P-C4'-P energy: -52.037
tors. eta vs tors. theta energy: -88.825
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: 7
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -1132.543919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.543919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.080672 (E_RNA)
where:
Base-Base interactions energy: -739.892
where: short stacking energy: -323.338
Base-Backbone interact. energy: -3.120
local terms energy: -391.068254
where:
bonds (distance) C4'-P energy: -87.328
bonds (distance) P-C4' energy: -88.460
flat angles C4'-P-C4' energy: -87.400
flat angles P-C4'-P energy: -43.514
tors. eta vs tors. theta energy: -84.366
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -1110.629173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.629173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.247083 (E_RNA)
where:
Base-Base interactions energy: -722.780
where: short stacking energy: -318.031
Base-Backbone interact. energy: 1.087
local terms energy: -393.554100
where:
bonds (distance) C4'-P energy: -86.581
bonds (distance) P-C4' energy: -85.655
flat angles C4'-P-C4' energy: -91.132
flat angles P-C4'-P energy: -52.241
tors. eta vs tors. theta energy: -77.945
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: 10, replica: 3
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -1050.828265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.828265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.856639 (E_RNA)
where:
Base-Base interactions energy: -704.856
where: short stacking energy: -271.968
Base-Backbone interact. energy: 0.510
local terms energy: -347.510640
where:
bonds (distance) C4'-P energy: -71.886
bonds (distance) P-C4' energy: -81.621
flat angles C4'-P-C4' energy: -74.735
flat angles P-C4'-P energy: -55.557
tors. eta vs tors. theta energy: -63.712
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: 1, replica: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1644.637885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.637885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.302529 (E_RNA)
where:
Base-Base interactions energy: -1149.945
where: short stacking energy: -497.388
Base-Backbone interact. energy: 1.801
local terms energy: -497.157863
where:
bonds (distance) C4'-P energy: -91.880
bonds (distance) P-C4' energy: -93.993
flat angles C4'-P-C4' energy: -97.238
flat angles P-C4'-P energy: -69.980
tors. eta vs tors. theta energy: -144.067
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: 2, replica: 9
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1601.642706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.642706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.340523 (E_RNA)
where:
Base-Base interactions energy: -1074.025
where: short stacking energy: -466.913
Base-Backbone interact. energy: -1.333
local terms energy: -526.983088
where:
bonds (distance) C4'-P energy: -89.456
bonds (distance) P-C4' energy: -107.100
flat angles C4'-P-C4' energy: -105.629
flat angles P-C4'-P energy: -79.362
tors. eta vs tors. theta energy: -145.437
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: 3, replica: 4
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1487.019723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.019723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.039572 (E_RNA)
where:
Base-Base interactions energy: -987.145
where: short stacking energy: -446.176
Base-Backbone interact. energy: -0.839
local terms energy: -500.055668
where:
bonds (distance) C4'-P energy: -88.244
bonds (distance) P-C4' energy: -103.817
flat angles C4'-P-C4' energy: -100.739
flat angles P-C4'-P energy: -77.041
tors. eta vs tors. theta energy: -130.215
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: 4, replica: 10
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1439.617868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.617868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.054690 (E_RNA)
where:
Base-Base interactions energy: -955.963
where: short stacking energy: -443.653
Base-Backbone interact. energy: 1.062
local terms energy: -486.154166
where:
bonds (distance) C4'-P energy: -85.327
bonds (distance) P-C4' energy: -86.770
flat angles C4'-P-C4' energy: -105.297
flat angles P-C4'-P energy: -73.207
tors. eta vs tors. theta energy: -135.554
Dist. restrs. and SS energy: 1.437 (S_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: 47
Temperature: 1.100000
Total energy: -1373.536807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.536807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.812484 (E_RNA)
where:
Base-Base interactions energy: -917.125
where: short stacking energy: -415.958
Base-Backbone interact. energy: 0.094
local terms energy: -457.782041
where:
bonds (distance) C4'-P energy: -81.172
bonds (distance) P-C4' energy: -92.009
flat angles C4'-P-C4' energy: -106.205
flat angles P-C4'-P energy: -55.964
tors. eta vs tors. theta energy: -122.432
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: 6, replica: 2
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -1254.375103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.375103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.933929 (E_RNA)
where:
Base-Base interactions energy: -832.124
where: short stacking energy: -385.855
Base-Backbone interact. energy: -3.184
local terms energy: -419.625803
where:
bonds (distance) C4'-P energy: -82.840
bonds (distance) P-C4' energy: -90.036
flat angles C4'-P-C4' energy: -85.751
flat angles P-C4'-P energy: -53.510
tors. eta vs tors. theta energy: -107.488
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: 7, replica: 6
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -1194.655712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.655712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.196493 (E_RNA)
where:
Base-Base interactions energy: -796.275
where: short stacking energy: -378.205
Base-Backbone interact. energy: -0.048
local terms energy: -399.873124
where:
bonds (distance) C4'-P energy: -75.726
bonds (distance) P-C4' energy: -82.682
flat angles C4'-P-C4' energy: -84.599
flat angles P-C4'-P energy: -52.763
tors. eta vs tors. theta energy: -104.102
Dist. restrs. and SS energy: 1.541 (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: 7
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -1163.245976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.245976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.816376 (E_RNA)
where:
Base-Base interactions energy: -731.270
where: short stacking energy: -339.669
Base-Backbone interact. energy: -0.517
local terms energy: -433.029981
where:
bonds (distance) C4'-P energy: -90.233
bonds (distance) P-C4' energy: -81.866
flat angles C4'-P-C4' energy: -83.783
flat angles P-C4'-P energy: -75.574
tors. eta vs tors. theta energy: -101.573
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: 9, replica: 5
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -1096.969295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.969295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.947640 (E_RNA)
where:
Base-Base interactions energy: -729.892
where: short stacking energy: -310.780
Base-Backbone interact. energy: -0.727
local terms energy: -368.328450
where:
bonds (distance) C4'-P energy: -83.074
bonds (distance) P-C4' energy: -75.204
flat angles C4'-P-C4' energy: -78.898
flat angles P-C4'-P energy: -62.527
tors. eta vs tors. theta energy: -68.624
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: 10, replica: 3
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -1071.309527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.309527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.269849 (E_RNA)
where:
Base-Base interactions energy: -734.302
where: short stacking energy: -315.434
Base-Backbone interact. energy: 8.684
local terms energy: -347.651891
where:
bonds (distance) C4'-P energy: -88.777
bonds (distance) P-C4' energy: -74.687
flat angles C4'-P-C4' energy: -72.382
flat angles P-C4'-P energy: -38.140
tors. eta vs tors. theta energy: -73.666
Dist. restrs. and SS energy: 1.960 (S_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: 48
Temperature: 0.900000
Total energy: -1669.912873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.912873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.727672 (E_RNA)
where:
Base-Base interactions energy: -1122.227
where: short stacking energy: -511.085
Base-Backbone interact. energy: 2.059
local terms energy: -550.559597
where:
bonds (distance) C4'-P energy: -95.332
bonds (distance) P-C4' energy: -92.540
flat angles C4'-P-C4' energy: -126.958
flat angles P-C4'-P energy: -72.513
tors. eta vs tors. theta energy: -163.216
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: 8
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1609.457884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.457884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.381700 (E_RNA)
where:
Base-Base interactions energy: -1102.905
where: short stacking energy: -487.615
Base-Backbone interact. energy: -1.233
local terms energy: -506.243565
where:
bonds (distance) C4'-P energy: -94.612
bonds (distance) P-C4' energy: -90.644
flat angles C4'-P-C4' energy: -105.504
flat angles P-C4'-P energy: -71.390
tors. eta vs tors. theta energy: -144.093
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: 4
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1490.648565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.648565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.314319 (E_RNA)
where:
Base-Base interactions energy: -1013.379
where: short stacking energy: -437.345
Base-Backbone interact. energy: -2.023
local terms energy: -475.912051
where:
bonds (distance) C4'-P energy: -90.828
bonds (distance) P-C4' energy: -78.467
flat angles C4'-P-C4' energy: -113.152
flat angles P-C4'-P energy: -73.105
tors. eta vs tors. theta energy: -120.360
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: 4, replica: 10
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1459.169159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.169159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.715569 (E_RNA)
where:
Base-Base interactions energy: -981.694
where: short stacking energy: -454.818
Base-Backbone interact. energy: 0.256
local terms energy: -479.277563
where:
bonds (distance) C4'-P energy: -81.164
bonds (distance) P-C4' energy: -101.424
flat angles C4'-P-C4' energy: -103.240
flat angles P-C4'-P energy: -67.217
tors. eta vs tors. theta energy: -126.231
Dist. restrs. and SS energy: 1.546 (S_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: 48
Temperature: 1.100000
Total energy: -1372.201660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.201660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.250554 (E_RNA)
where:
Base-Base interactions energy: -911.774
where: short stacking energy: -411.134
Base-Backbone interact. energy: -1.018
local terms energy: -460.459087
where:
bonds (distance) C4'-P energy: -85.267
bonds (distance) P-C4' energy: -92.787
flat angles C4'-P-C4' energy: -94.950
flat angles P-C4'-P energy: -65.794
tors. eta vs tors. theta energy: -121.661
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: 48
Temperature: 1.150000
Total energy: -1234.118643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.118643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.898299 (E_RNA)
where:
Base-Base interactions energy: -824.013
where: short stacking energy: -354.139
Base-Backbone interact. energy: -1.477
local terms energy: -409.407951
where:
bonds (distance) C4'-P energy: -90.859
bonds (distance) P-C4' energy: -75.123
flat angles C4'-P-C4' energy: -86.872
flat angles P-C4'-P energy: -59.391
tors. eta vs tors. theta energy: -97.163
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: 7, replica: 6
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -1180.445106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.445106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.697893 (E_RNA)
where:
Base-Base interactions energy: -786.680
where: short stacking energy: -350.162
Base-Backbone interact. energy: 5.096
local terms energy: -400.113760
where:
bonds (distance) C4'-P energy: -85.643
bonds (distance) P-C4' energy: -74.433
flat angles C4'-P-C4' energy: -90.247
flat angles P-C4'-P energy: -52.060
tors. eta vs tors. theta energy: -97.731
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: 8, replica: 7
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -1127.964634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.964634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.524728 (E_RNA)
where:
Base-Base interactions energy: -753.624
where: short stacking energy: -346.998
Base-Backbone interact. energy: 0.863
local terms energy: -377.763961
where:
bonds (distance) C4'-P energy: -76.554
bonds (distance) P-C4' energy: -73.251
flat angles C4'-P-C4' energy: -89.977
flat angles P-C4'-P energy: -50.160
tors. eta vs tors. theta energy: -87.822
Dist. restrs. and SS energy: 2.560 (S_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: 48
Temperature: 1.300000
Total energy: -1095.604876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.604876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.214648 (E_RNA)
where:
Base-Base interactions energy: -703.647
where: short stacking energy: -300.611
Base-Backbone interact. energy: 1.773
local terms energy: -395.341105
where:
bonds (distance) C4'-P energy: -68.402
bonds (distance) P-C4' energy: -88.289
flat angles C4'-P-C4' energy: -90.444
flat angles P-C4'-P energy: -60.689
tors. eta vs tors. theta energy: -87.517
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: 10, replica: 5
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -1065.378675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.378675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.637673 (E_RNA)
where:
Base-Base interactions energy: -684.477
where: short stacking energy: -277.707
Base-Backbone interact. energy: 0.677
local terms energy: -382.837704
where:
bonds (distance) C4'-P energy: -75.860
bonds (distance) P-C4' energy: -95.228
flat angles C4'-P-C4' energy: -98.003
flat angles P-C4'-P energy: -53.335
tors. eta vs tors. theta energy: -60.412
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: 9
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1655.150808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.150808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.858912 (E_RNA)
where:
Base-Base interactions energy: -1137.639
where: short stacking energy: -514.129
Base-Backbone interact. energy: -0.943
local terms energy: -517.276665
where:
bonds (distance) C4'-P energy: -97.550
bonds (distance) P-C4' energy: -81.096
flat angles C4'-P-C4' energy: -118.077
flat angles P-C4'-P energy: -68.003
tors. eta vs tors. theta energy: -152.551
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: 8
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1590.927819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.927819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.562940 (E_RNA)
where:
Base-Base interactions energy: -1092.555
where: short stacking energy: -487.428
Base-Backbone interact. energy: -1.291
local terms energy: -497.717136
where:
bonds (distance) C4'-P energy: -93.709
bonds (distance) P-C4' energy: -86.578
flat angles C4'-P-C4' energy: -106.190
flat angles P-C4'-P energy: -69.879
tors. eta vs tors. theta energy: -141.361
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: 3, replica: 4
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1508.130881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.130881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.635261 (E_RNA)
where:
Base-Base interactions energy: -995.445
where: short stacking energy: -448.820
Base-Backbone interact. energy: -1.919
local terms energy: -511.271646
where:
bonds (distance) C4'-P energy: -100.729
bonds (distance) P-C4' energy: -101.665
flat angles C4'-P-C4' energy: -106.920
flat angles P-C4'-P energy: -63.018
tors. eta vs tors. theta energy: -138.940
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: 4, replica: 10
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1422.235742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.235742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.565293 (E_RNA)
where:
Base-Base interactions energy: -949.270
where: short stacking energy: -424.096
Base-Backbone interact. energy: -0.564
local terms energy: -473.731876
where:
bonds (distance) C4'-P energy: -93.096
bonds (distance) P-C4' energy: -94.444
flat angles C4'-P-C4' energy: -104.441
flat angles P-C4'-P energy: -64.489
tors. eta vs tors. theta energy: -117.263
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: 1
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1368.101227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.101227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.848148 (E_RNA)
where:
Base-Base interactions energy: -899.408
where: short stacking energy: -399.515
Base-Backbone interact. energy: -0.325
local terms energy: -471.115258
where:
bonds (distance) C4'-P energy: -91.696
bonds (distance) P-C4' energy: -91.702
flat angles C4'-P-C4' energy: -101.270
flat angles P-C4'-P energy: -71.072
tors. eta vs tors. theta energy: -115.375
Dist. restrs. and SS energy: 2.747 (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: 2
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -1283.018818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.018818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.622147 (E_RNA)
where:
Base-Base interactions energy: -833.541
where: short stacking energy: -363.397
Base-Backbone interact. energy: -1.591
local terms energy: -449.489972
where:
bonds (distance) C4'-P energy: -77.283
bonds (distance) P-C4' energy: -91.743
flat angles C4'-P-C4' energy: -101.906
flat angles P-C4'-P energy: -66.378
tors. eta vs tors. theta energy: -112.180
Dist. restrs. and SS energy: 1.603 (S_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: 49
Temperature: 1.200000
Total energy: -1199.946630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.946630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.897987 (E_RNA)
where:
Base-Base interactions energy: -776.440
where: short stacking energy: -332.561
Base-Backbone interact. energy: -1.707
local terms energy: -422.751478
where:
bonds (distance) C4'-P energy: -86.998
bonds (distance) P-C4' energy: -94.143
flat angles C4'-P-C4' energy: -87.237
flat angles P-C4'-P energy: -69.354
tors. eta vs tors. theta energy: -85.019
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: 49
Temperature: 1.250000
Total energy: -1131.666888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.666888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.086667 (E_RNA)
where:
Base-Base interactions energy: -736.549
where: short stacking energy: -340.851
Base-Backbone interact. energy: 0.376
local terms energy: -396.913967
where:
bonds (distance) C4'-P energy: -98.329
bonds (distance) P-C4' energy: -64.493
flat angles C4'-P-C4' energy: -86.386
flat angles P-C4'-P energy: -47.096
tors. eta vs tors. theta energy: -100.609
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: 9, replica: 7
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -1078.928932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.928932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.859629 (E_RNA)
where:
Base-Base interactions energy: -714.257
where: short stacking energy: -281.776
Base-Backbone interact. energy: -0.499
local terms energy: -366.103832
where:
bonds (distance) C4'-P energy: -80.240
bonds (distance) P-C4' energy: -88.108
flat angles C4'-P-C4' energy: -80.175
flat angles P-C4'-P energy: -46.236
tors. eta vs tors. theta energy: -71.344
Dist. restrs. and SS energy: 1.931 (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: 5
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -1052.899016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.899016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.535128 (E_RNA)
where:
Base-Base interactions energy: -689.315
where: short stacking energy: -280.370
Base-Backbone interact. energy: 1.580
local terms energy: -367.800591
where:
bonds (distance) C4'-P energy: -71.670
bonds (distance) P-C4' energy: -87.320
flat angles C4'-P-C4' energy: -79.837
flat angles P-C4'-P energy: -54.794
tors. eta vs tors. theta energy: -74.179
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: 1, replica: 9
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1713.475829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.475829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.947215 (E_RNA)
where:
Base-Base interactions energy: -1163.695
where: short stacking energy: -521.112
Base-Backbone interact. energy: 0.628
local terms energy: -551.880441
where:
bonds (distance) C4'-P energy: -98.975
bonds (distance) P-C4' energy: -100.682
flat angles C4'-P-C4' energy: -121.194
flat angles P-C4'-P energy: -74.667
tors. eta vs tors. theta energy: -156.363
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: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1541.063285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.063285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.284667 (E_RNA)
where:
Base-Base interactions energy: -1029.780
where: short stacking energy: -464.168
Base-Backbone interact. energy: -0.262
local terms energy: -512.242476
where:
bonds (distance) C4'-P energy: -91.881
bonds (distance) P-C4' energy: -104.082
flat angles C4'-P-C4' energy: -115.455
flat angles P-C4'-P energy: -61.942
tors. eta vs tors. theta energy: -138.882
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: 3, replica: 4
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1474.531078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.531078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.976578 (E_RNA)
where:
Base-Base interactions energy: -997.197
where: short stacking energy: -449.291
Base-Backbone interact. energy: -1.117
local terms energy: -477.662817
where:
bonds (distance) C4'-P energy: -85.083
bonds (distance) P-C4' energy: -96.733
flat angles C4'-P-C4' energy: -102.352
flat angles P-C4'-P energy: -67.069
tors. eta vs tors. theta energy: -126.425
Dist. restrs. and SS energy: 1.445 (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: 10
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1487.611994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.611994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.589975 (E_RNA)
where:
Base-Base interactions energy: -1015.139
where: short stacking energy: -438.417
Base-Backbone interact. energy: -0.779
local terms energy: -472.671835
where:
bonds (distance) C4'-P energy: -81.149
bonds (distance) P-C4' energy: -90.978
flat angles C4'-P-C4' energy: -104.628
flat angles P-C4'-P energy: -64.474
tors. eta vs tors. theta energy: -131.443
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: 5, replica: 1
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1369.622904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.622904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.507275 (E_RNA)
where:
Base-Base interactions energy: -943.580
where: short stacking energy: -408.582
Base-Backbone interact. energy: -0.958
local terms energy: -425.969384
where:
bonds (distance) C4'-P energy: -78.493
bonds (distance) P-C4' energy: -86.280
flat angles C4'-P-C4' energy: -88.927
flat angles P-C4'-P energy: -61.331
tors. eta vs tors. theta energy: -110.939
Dist. restrs. and SS energy: 0.884 (S_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: -1237.013521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.013521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.353244 (E_RNA)
where:
Base-Base interactions energy: -804.319
where: short stacking energy: -367.488
Base-Backbone interact. energy: 2.384
local terms energy: -435.418686
where:
bonds (distance) C4'-P energy: -91.808
bonds (distance) P-C4' energy: -90.073
flat angles C4'-P-C4' energy: -82.510
flat angles P-C4'-P energy: -72.802
tors. eta vs tors. theta energy: -98.227
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: 7, replica: 6
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -1204.703255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.496637 (E_RNA)
where:
Base-Base interactions energy: -773.532
where: short stacking energy: -337.548
Base-Backbone interact. energy: -1.802
local terms energy: -430.163378
where:
bonds (distance) C4'-P energy: -70.057
bonds (distance) P-C4' energy: -97.359
flat angles C4'-P-C4' energy: -105.185
flat angles P-C4'-P energy: -58.137
tors. eta vs tors. theta energy: -99.425
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: 50
Temperature: 1.250000
Total energy: -1130.900491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.900491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.678113 (E_RNA)
where:
Base-Base interactions energy: -748.809
where: short stacking energy: -324.833
Base-Backbone interact. energy: -1.387
local terms energy: -382.481642
where:
bonds (distance) C4'-P energy: -76.610
bonds (distance) P-C4' energy: -82.039
flat angles C4'-P-C4' energy: -90.304
flat angles P-C4'-P energy: -50.343
tors. eta vs tors. theta energy: -83.185
Dist. restrs. and SS energy: 1.778 (S_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: 50
Temperature: 1.300000
Total energy: -1076.018183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.018183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.040345 (E_RNA)
where:
Base-Base interactions energy: -731.718
where: short stacking energy: -327.813
Base-Backbone interact. energy: 3.632
local terms energy: -348.954473
where:
bonds (distance) C4'-P energy: -71.223
bonds (distance) P-C4' energy: -64.019
flat angles C4'-P-C4' energy: -77.412
flat angles P-C4'-P energy: -51.962
tors. eta vs tors. theta energy: -84.340
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -1029.920126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.920126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.772979 (E_RNA)
where:
Base-Base interactions energy: -688.151
where: short stacking energy: -272.653
Base-Backbone interact. energy: -1.684
local terms energy: -340.937461
where:
bonds (distance) C4'-P energy: -76.250
bonds (distance) P-C4' energy: -64.388
flat angles C4'-P-C4' energy: -83.795
flat angles P-C4'-P energy: -51.990
tors. eta vs tors. theta energy: -64.515
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: 1, replica: 9
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1694.849893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.849893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.443284 (E_RNA)
where:
Base-Base interactions energy: -1157.559
where: short stacking energy: -502.121
Base-Backbone interact. energy: -1.469
local terms energy: -537.415138
where:
bonds (distance) C4'-P energy: -89.716
bonds (distance) P-C4' energy: -99.791
flat angles C4'-P-C4' energy: -113.606
flat angles P-C4'-P energy: -74.431
tors. eta vs tors. theta energy: -159.872
Dist. restrs. and SS energy: 1.593 (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: 8
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1568.560187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.560187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.812448 (E_RNA)
where:
Base-Base interactions energy: -1098.473
where: short stacking energy: -474.702
Base-Backbone interact. energy: 1.014
local terms energy: -472.353194
where:
bonds (distance) C4'-P energy: -81.705
bonds (distance) P-C4' energy: -87.503
flat angles C4'-P-C4' energy: -109.936
flat angles P-C4'-P energy: -59.047
tors. eta vs tors. theta energy: -134.162
Dist. restrs. and SS energy: 1.252 (S_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: 51
Temperature: 1.000000
Total energy: -1496.139215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.139215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.132657 (E_RNA)
where:
Base-Base interactions energy: -987.264
where: short stacking energy: -430.602
Base-Backbone interact. energy: -3.722
local terms energy: -506.147309
where:
bonds (distance) C4'-P energy: -99.787
bonds (distance) P-C4' energy: -102.297
flat angles C4'-P-C4' energy: -100.470
flat angles P-C4'-P energy: -77.656
tors. eta vs tors. theta energy: -125.936
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: 4, replica: 10
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1519.222562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.222562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.818040 (E_RNA)
where:
Base-Base interactions energy: -1019.198
where: short stacking energy: -445.466
Base-Backbone interact. energy: -2.104
local terms energy: -499.515682
where:
bonds (distance) C4'-P energy: -80.985
bonds (distance) P-C4' energy: -97.729
flat angles C4'-P-C4' energy: -101.582
flat angles P-C4'-P energy: -85.073
tors. eta vs tors. theta energy: -134.146
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: 5, replica: 1
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1357.393857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.393857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.440449 (E_RNA)
where:
Base-Base interactions energy: -909.067
where: short stacking energy: -405.863
Base-Backbone interact. energy: -0.508
local terms energy: -448.865262
where:
bonds (distance) C4'-P energy: -79.179
bonds (distance) P-C4' energy: -87.406
flat angles C4'-P-C4' energy: -94.034
flat angles P-C4'-P energy: -66.061
tors. eta vs tors. theta energy: -122.186
Dist. restrs. and SS energy: 1.047 (S_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: -1232.588877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.588877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.474712 (E_RNA)
where:
Base-Base interactions energy: -801.151
where: short stacking energy: -358.691
Base-Backbone interact. energy: -2.609
local terms energy: -429.714769
where:
bonds (distance) C4'-P energy: -84.831
bonds (distance) P-C4' energy: -96.578
flat angles C4'-P-C4' energy: -80.587
flat angles P-C4'-P energy: -64.126
tors. eta vs tors. theta energy: -103.594
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: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -1193.394943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.394943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.330717 (E_RNA)
where:
Base-Base interactions energy: -770.390
where: short stacking energy: -333.326
Base-Backbone interact. energy: 4.151
local terms energy: -428.091659
where:
bonds (distance) C4'-P energy: -97.657
bonds (distance) P-C4' energy: -86.962
flat angles C4'-P-C4' energy: -90.525
flat angles P-C4'-P energy: -59.798
tors. eta vs tors. theta energy: -93.150
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: 8, replica: 3
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -1155.396739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.396739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.862555 (E_RNA)
where:
Base-Base interactions energy: -761.152
where: short stacking energy: -330.337
Base-Backbone interact. energy: 0.983
local terms energy: -397.693416
where:
bonds (distance) C4'-P energy: -73.727
bonds (distance) P-C4' energy: -79.529
flat angles C4'-P-C4' energy: -86.872
flat angles P-C4'-P energy: -63.873
tors. eta vs tors. theta energy: -93.692
Dist. restrs. and SS energy: 2.466 (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: 7
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -1080.625783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.625783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.249650 (E_RNA)
where:
Base-Base interactions energy: -720.809
where: short stacking energy: -304.356
Base-Backbone interact. energy: -0.001
local terms energy: -361.439495
where:
bonds (distance) C4'-P energy: -88.327
bonds (distance) P-C4' energy: -66.581
flat angles C4'-P-C4' energy: -79.906
flat angles P-C4'-P energy: -49.244
tors. eta vs tors. theta energy: -77.383
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: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -1050.892406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.892406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.332269 (E_RNA)
where:
Base-Base interactions energy: -686.740
where: short stacking energy: -304.593
Base-Backbone interact. energy: 0.405
local terms energy: -365.997353
where:
bonds (distance) C4'-P energy: -63.113
bonds (distance) P-C4' energy: -82.871
flat angles C4'-P-C4' energy: -89.815
flat angles P-C4'-P energy: -55.214
tors. eta vs tors. theta energy: -74.983
Dist. restrs. and SS energy: 1.440 (S_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: 52
Temperature: 0.900000
Total energy: -1689.660602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.660602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.099821 (E_RNA)
where:
Base-Base interactions energy: -1153.014
where: short stacking energy: -492.299
Base-Backbone interact. energy: -1.413
local terms energy: -535.672648
where:
bonds (distance) C4'-P energy: -91.397
bonds (distance) P-C4' energy: -101.312
flat angles C4'-P-C4' energy: -119.336
flat angles P-C4'-P energy: -73.930
tors. eta vs tors. theta energy: -149.696
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: 8
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1611.994124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.994124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.823842 (E_RNA)
where:
Base-Base interactions energy: -1114.901
where: short stacking energy: -492.569
Base-Backbone interact. energy: -0.516
local terms energy: -497.407190
where:
bonds (distance) C4'-P energy: -84.282
bonds (distance) P-C4' energy: -89.691
flat angles C4'-P-C4' energy: -98.721
flat angles P-C4'-P energy: -78.088
tors. eta vs tors. theta energy: -146.626
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: 4
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1502.281899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.281899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.371290 (E_RNA)
where:
Base-Base interactions energy: -997.861
where: short stacking energy: -443.056
Base-Backbone interact. energy: -2.409
local terms energy: -503.101161
where:
bonds (distance) C4'-P energy: -95.253
bonds (distance) P-C4' energy: -101.878
flat angles C4'-P-C4' energy: -107.074
flat angles P-C4'-P energy: -69.744
tors. eta vs tors. theta energy: -129.152
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: 4, replica: 10
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1481.069747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.069747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.141038 (E_RNA)
where:
Base-Base interactions energy: -989.620
where: short stacking energy: -451.755
Base-Backbone interact. energy: -3.272
local terms energy: -489.249041
where:
bonds (distance) C4'-P energy: -81.588
bonds (distance) P-C4' energy: -78.411
flat angles C4'-P-C4' energy: -110.592
flat angles P-C4'-P energy: -81.421
tors. eta vs tors. theta energy: -137.238
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: 5, replica: 1
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1357.715856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.715856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.181420 (E_RNA)
where:
Base-Base interactions energy: -912.662
where: short stacking energy: -378.972
Base-Backbone interact. energy: -2.386
local terms energy: -445.133019
where:
bonds (distance) C4'-P energy: -91.592
bonds (distance) P-C4' energy: -81.729
flat angles C4'-P-C4' energy: -90.664
flat angles P-C4'-P energy: -66.002
tors. eta vs tors. theta energy: -115.145
Dist. restrs. and SS energy: 2.466 (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: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1232.424258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.424258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.669956 (E_RNA)
where:
Base-Base interactions energy: -830.069
where: short stacking energy: -362.333
Base-Backbone interact. energy: -1.662
local terms energy: -401.939313
where:
bonds (distance) C4'-P energy: -86.517
bonds (distance) P-C4' energy: -82.961
flat angles C4'-P-C4' energy: -86.716
flat angles P-C4'-P energy: -45.415
tors. eta vs tors. theta energy: -100.330
Dist. restrs. and SS energy: 1.246 (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: 6
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -1217.883408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.883408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.542241 (E_RNA)
where:
Base-Base interactions energy: -796.353
where: short stacking energy: -347.699
Base-Backbone interact. energy: 1.125
local terms energy: -423.314159
where:
bonds (distance) C4'-P energy: -93.746
bonds (distance) P-C4' energy: -89.052
flat angles C4'-P-C4' energy: -95.035
flat angles P-C4'-P energy: -50.682
tors. eta vs tors. theta energy: -94.799
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: 52
Temperature: 1.250000
Total energy: -1150.667799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.667799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.372728 (E_RNA)
where:
Base-Base interactions energy: -728.426
where: short stacking energy: -330.291
Base-Backbone interact. energy: -3.233
local terms energy: -422.713772
where:
bonds (distance) C4'-P energy: -97.336
bonds (distance) P-C4' energy: -90.200
flat angles C4'-P-C4' energy: -84.695
flat angles P-C4'-P energy: -56.326
tors. eta vs tors. theta energy: -94.157
Dist. restrs. and SS energy: 3.705 (S_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: 52
Temperature: 1.300000
Total energy: -1090.553120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.553120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.599482 (E_RNA)
where:
Base-Base interactions energy: -705.060
where: short stacking energy: -308.660
Base-Backbone interact. energy: -1.155
local terms energy: -385.384496
where:
bonds (distance) C4'-P energy: -89.069
bonds (distance) P-C4' energy: -73.359
flat angles C4'-P-C4' energy: -80.386
flat angles P-C4'-P energy: -54.202
tors. eta vs tors. theta energy: -88.368
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: 10, replica: 5
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -1046.307251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.307251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.304897 (E_RNA)
where:
Base-Base interactions energy: -689.604
where: short stacking energy: -289.426
Base-Backbone interact. energy: -1.184
local terms energy: -357.517026
where:
bonds (distance) C4'-P energy: -64.754
bonds (distance) P-C4' energy: -82.683
flat angles C4'-P-C4' energy: -78.151
flat angles P-C4'-P energy: -51.183
tors. eta vs tors. theta energy: -80.745
Dist. restrs. and SS energy: 1.998 (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: 9
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1664.023245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.023245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.179663 (E_RNA)
where:
Base-Base interactions energy: -1125.822
where: short stacking energy: -490.482
Base-Backbone interact. energy: -1.509
local terms energy: -537.849425
where:
bonds (distance) C4'-P energy: -94.741
bonds (distance) P-C4' energy: -108.724
flat angles C4'-P-C4' energy: -114.731
flat angles P-C4'-P energy: -77.124
tors. eta vs tors. theta energy: -142.529
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: 8
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1620.847516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.847516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.347593 (E_RNA)
where:
Base-Base interactions energy: -1103.194
where: short stacking energy: -486.303
Base-Backbone interact. energy: 0.987
local terms energy: -519.140774
where:
bonds (distance) C4'-P energy: -91.625
bonds (distance) P-C4' energy: -95.721
flat angles C4'-P-C4' energy: -105.979
flat angles P-C4'-P energy: -74.075
tors. eta vs tors. theta energy: -151.741
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: 3, replica: 4
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1500.449696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.449696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.876177 (E_RNA)
where:
Base-Base interactions energy: -1008.251
where: short stacking energy: -428.543
Base-Backbone interact. energy: -1.991
local terms energy: -491.634240
where:
bonds (distance) C4'-P energy: -86.007
bonds (distance) P-C4' energy: -92.394
flat angles C4'-P-C4' energy: -104.453
flat angles P-C4'-P energy: -80.231
tors. eta vs tors. theta energy: -128.549
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: 4, replica: 10
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1446.416913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.416913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.032317 (E_RNA)
where:
Base-Base interactions energy: -984.288
where: short stacking energy: -429.143
Base-Backbone interact. energy: -0.063
local terms energy: -462.681344
where:
bonds (distance) C4'-P energy: -88.145
bonds (distance) P-C4' energy: -83.644
flat angles C4'-P-C4' energy: -99.464
flat angles P-C4'-P energy: -75.581
tors. eta vs tors. theta energy: -115.847
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: 1
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1344.435834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.435834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.810677 (E_RNA)
where:
Base-Base interactions energy: -917.657
where: short stacking energy: -373.844
Base-Backbone interact. energy: -2.938
local terms energy: -425.216232
where:
bonds (distance) C4'-P energy: -81.657
bonds (distance) P-C4' energy: -79.150
flat angles C4'-P-C4' energy: -100.668
flat angles P-C4'-P energy: -68.513
tors. eta vs tors. theta energy: -95.229
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: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1255.772630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.772630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.403896 (E_RNA)
where:
Base-Base interactions energy: -839.167
where: short stacking energy: -367.713
Base-Backbone interact. energy: -1.050
local terms energy: -416.186914
where:
bonds (distance) C4'-P energy: -72.847
bonds (distance) P-C4' energy: -85.771
flat angles C4'-P-C4' energy: -94.754
flat angles P-C4'-P energy: -64.025
tors. eta vs tors. theta energy: -98.790
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: 7, replica: 2
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -1168.695772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.695772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.298056 (E_RNA)
where:
Base-Base interactions energy: -771.450
where: short stacking energy: -331.811
Base-Backbone interact. energy: -0.709
local terms energy: -399.139408
where:
bonds (distance) C4'-P energy: -76.163
bonds (distance) P-C4' energy: -75.473
flat angles C4'-P-C4' energy: -96.523
flat angles P-C4'-P energy: -64.734
tors. eta vs tors. theta energy: -86.247
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: 8, replica: 7
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -1106.089381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.089381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.793192 (E_RNA)
where:
Base-Base interactions energy: -738.331
where: short stacking energy: -299.103
Base-Backbone interact. energy: -0.474
local terms energy: -367.988111
where:
bonds (distance) C4'-P energy: -78.231
bonds (distance) P-C4' energy: -81.991
flat angles C4'-P-C4' energy: -84.068
flat angles P-C4'-P energy: -53.761
tors. eta vs tors. theta energy: -69.937
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: 9, replica: 3
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -1087.343876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.343876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.412693 (E_RNA)
where:
Base-Base interactions energy: -715.823
where: short stacking energy: -303.248
Base-Backbone interact. energy: -0.344
local terms energy: -372.245802
where:
bonds (distance) C4'-P energy: -74.308
bonds (distance) P-C4' energy: -74.088
flat angles C4'-P-C4' energy: -83.863
flat angles P-C4'-P energy: -59.116
tors. eta vs tors. theta energy: -80.871
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: 5
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -1031.144805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.144805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.577912 (E_RNA)
where:
Base-Base interactions energy: -713.105
where: short stacking energy: -296.066
Base-Backbone interact. energy: -1.230
local terms energy: -319.242864
where:
bonds (distance) C4'-P energy: -69.792
bonds (distance) P-C4' energy: -65.551
flat angles C4'-P-C4' energy: -85.792
flat angles P-C4'-P energy: -38.149
tors. eta vs tors. theta energy: -59.959
Dist. restrs. and SS energy: 2.433 (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: 9
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1706.440204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.440204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.934097 (E_RNA)
where:
Base-Base interactions energy: -1159.559
where: short stacking energy: -517.110
Base-Backbone interact. energy: -2.228
local terms energy: -545.147353
where:
bonds (distance) C4'-P energy: -101.145
bonds (distance) P-C4' energy: -77.032
flat angles C4'-P-C4' energy: -118.107
flat angles P-C4'-P energy: -88.494
tors. eta vs tors. theta energy: -160.369
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: 8
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1629.500170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.500170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.954082 (E_RNA)
where:
Base-Base interactions energy: -1119.632
where: short stacking energy: -480.145
Base-Backbone interact. energy: -1.611
local terms energy: -509.711617
where:
bonds (distance) C4'-P energy: -94.290
bonds (distance) P-C4' energy: -87.351
flat angles C4'-P-C4' energy: -114.490
flat angles P-C4'-P energy: -73.591
tors. eta vs tors. theta energy: -139.990
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: 3, replica: 4
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1488.172940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.172940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.926011 (E_RNA)
where:
Base-Base interactions energy: -1001.920
where: short stacking energy: -445.909
Base-Backbone interact. energy: -1.002
local terms energy: -487.004506
where:
bonds (distance) C4'-P energy: -86.468
bonds (distance) P-C4' energy: -90.148
flat angles C4'-P-C4' energy: -108.916
flat angles P-C4'-P energy: -65.126
tors. eta vs tors. theta energy: -136.346
Dist. restrs. and SS energy: 1.753 (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: 10
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1474.003487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.003487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.487893 (E_RNA)
where:
Base-Base interactions energy: -1004.793
where: short stacking energy: -437.984
Base-Backbone interact. energy: -0.221
local terms energy: -471.473796
where:
bonds (distance) C4'-P energy: -94.578
bonds (distance) P-C4' energy: -93.002
flat angles C4'-P-C4' energy: -108.272
flat angles P-C4'-P energy: -60.005
tors. eta vs tors. theta energy: -115.618
Dist. restrs. and SS energy: 2.484 (S_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: 54
Temperature: 1.100000
Total energy: -1330.330024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.330024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.913123 (E_RNA)
where:
Base-Base interactions energy: -878.158
where: short stacking energy: -386.155
Base-Backbone interact. energy: -0.773
local terms energy: -452.981462
where:
bonds (distance) C4'-P energy: -69.140
bonds (distance) P-C4' energy: -93.399
flat angles C4'-P-C4' energy: -97.251
flat angles P-C4'-P energy: -67.490
tors. eta vs tors. theta energy: -125.701
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: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -1308.755496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.755496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.573382 (E_RNA)
where:
Base-Base interactions energy: -866.677
where: short stacking energy: -372.348
Base-Backbone interact. energy: -2.091
local terms energy: -441.805802
where:
bonds (distance) C4'-P energy: -96.104
bonds (distance) P-C4' energy: -78.241
flat angles C4'-P-C4' energy: -98.205
flat angles P-C4'-P energy: -63.911
tors. eta vs tors. theta energy: -105.345
Dist. restrs. and SS energy: 1.818 (S_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: 54
Temperature: 1.200000
Total energy: -1146.392406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.392406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.566235 (E_RNA)
where:
Base-Base interactions energy: -739.236
where: short stacking energy: -335.945
Base-Backbone interact. energy: 1.785
local terms energy: -410.115689
where:
bonds (distance) C4'-P energy: -86.195
bonds (distance) P-C4' energy: -93.926
flat angles C4'-P-C4' energy: -92.437
flat angles P-C4'-P energy: -55.090
tors. eta vs tors. theta energy: -82.468
Dist. restrs. and SS energy: 1.174 (S_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: 54
Temperature: 1.250000
Total energy: -1150.477568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.477568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.332817 (E_RNA)
where:
Base-Base interactions energy: -749.747
where: short stacking energy: -317.329
Base-Backbone interact. energy: -0.866
local terms energy: -402.720467
where:
bonds (distance) C4'-P energy: -86.555
bonds (distance) P-C4' energy: -85.871
flat angles C4'-P-C4' energy: -87.555
flat angles P-C4'-P energy: -45.143
tors. eta vs tors. theta energy: -97.597
Dist. restrs. and SS energy: 2.855 (S_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: 54
Temperature: 1.300000
Total energy: -1095.986839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.986839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.895254 (E_RNA)
where:
Base-Base interactions energy: -708.428
where: short stacking energy: -305.428
Base-Backbone interact. energy: -1.321
local terms energy: -388.146250
where:
bonds (distance) C4'-P energy: -76.816
bonds (distance) P-C4' energy: -91.574
flat angles C4'-P-C4' energy: -78.973
flat angles P-C4'-P energy: -65.958
tors. eta vs tors. theta energy: -74.825
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: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -1057.406583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.406583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.659074 (E_RNA)
where:
Base-Base interactions energy: -674.713
where: short stacking energy: -269.721
Base-Backbone interact. energy: 1.102
local terms energy: -385.048073
where:
bonds (distance) C4'-P energy: -78.025
bonds (distance) P-C4' energy: -79.912
flat angles C4'-P-C4' energy: -91.559
flat angles P-C4'-P energy: -52.472
tors. eta vs tors. theta energy: -83.079
Dist. restrs. and SS energy: 1.252 (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: 9
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1667.054358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.054358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.016442 (E_RNA)
where:
Base-Base interactions energy: -1148.006
where: short stacking energy: -500.460
Base-Backbone interact. energy: 0.201
local terms energy: -520.211615
where:
bonds (distance) C4'-P energy: -94.163
bonds (distance) P-C4' energy: -95.383
flat angles C4'-P-C4' energy: -110.055
flat angles P-C4'-P energy: -72.636
tors. eta vs tors. theta energy: -147.975
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: 2, replica: 8
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1577.505219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.505219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.794508 (E_RNA)
where:
Base-Base interactions energy: -1091.215
where: short stacking energy: -474.859
Base-Backbone interact. energy: 0.131
local terms energy: -486.710832
where:
bonds (distance) C4'-P energy: -94.585
bonds (distance) P-C4' energy: -95.016
flat angles C4'-P-C4' energy: -97.908
flat angles P-C4'-P energy: -66.798
tors. eta vs tors. theta energy: -132.404
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: 3, replica: 4
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1498.098269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.098269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.842704 (E_RNA)
where:
Base-Base interactions energy: -1019.894
where: short stacking energy: -432.299
Base-Backbone interact. energy: 1.421
local terms energy: -480.370349
where:
bonds (distance) C4'-P energy: -88.536
bonds (distance) P-C4' energy: -90.798
flat angles C4'-P-C4' energy: -100.868
flat angles P-C4'-P energy: -76.633
tors. eta vs tors. theta energy: -123.536
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: 10
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1441.457511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.457511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.664345 (E_RNA)
where:
Base-Base interactions energy: -961.408
where: short stacking energy: -404.488
Base-Backbone interact. energy: -1.800
local terms energy: -480.456246
where:
bonds (distance) C4'-P energy: -91.960
bonds (distance) P-C4' energy: -100.055
flat angles C4'-P-C4' energy: -106.496
flat angles P-C4'-P energy: -61.573
tors. eta vs tors. theta energy: -120.371
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: 6
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1327.450689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.450689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.281104 (E_RNA)
where:
Base-Base interactions energy: -891.294
where: short stacking energy: -380.580
Base-Backbone interact. energy: -1.348
local terms energy: -435.639781
where:
bonds (distance) C4'-P energy: -86.981
bonds (distance) P-C4' energy: -89.155
flat angles C4'-P-C4' energy: -95.707
flat angles P-C4'-P energy: -55.100
tors. eta vs tors. theta energy: -108.697
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: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -1327.860642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.860642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.953186 (E_RNA)
where:
Base-Base interactions energy: -871.944
where: short stacking energy: -382.977
Base-Backbone interact. energy: -0.835
local terms energy: -456.174009
where:
bonds (distance) C4'-P energy: -85.785
bonds (distance) P-C4' energy: -95.811
flat angles C4'-P-C4' energy: -101.253
flat angles P-C4'-P energy: -62.607
tors. eta vs tors. theta energy: -110.718
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: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -1145.423496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.423496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.125825 (E_RNA)
where:
Base-Base interactions energy: -734.504
where: short stacking energy: -315.861
Base-Backbone interact. energy: -0.595
local terms energy: -411.027542
where:
bonds (distance) C4'-P energy: -70.243
bonds (distance) P-C4' energy: -93.802
flat angles C4'-P-C4' energy: -92.418
flat angles P-C4'-P energy: -65.052
tors. eta vs tors. theta energy: -89.512
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: 2
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -1133.353089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.353089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.579226 (E_RNA)
where:
Base-Base interactions energy: -725.548
where: short stacking energy: -312.788
Base-Backbone interact. energy: 0.024
local terms energy: -411.054997
where:
bonds (distance) C4'-P energy: -75.710
bonds (distance) P-C4' energy: -104.636
flat angles C4'-P-C4' energy: -76.180
flat angles P-C4'-P energy: -52.278
tors. eta vs tors. theta energy: -102.251
Dist. restrs. and SS energy: 3.226 (S_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: 55
Temperature: 1.300000
Total energy: -1131.898965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.898965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.497434 (E_RNA)
where:
Base-Base interactions energy: -783.442
where: short stacking energy: -356.785
Base-Backbone interact. energy: 4.298
local terms energy: -353.353456
where:
bonds (distance) C4'-P energy: -67.868
bonds (distance) P-C4' energy: -76.514
flat angles C4'-P-C4' energy: -89.459
flat angles P-C4'-P energy: -34.139
tors. eta vs tors. theta energy: -85.373
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: 10, replica: 5
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -1071.895997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.895997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.750008 (E_RNA)
where:
Base-Base interactions energy: -693.973
where: short stacking energy: -317.568
Base-Backbone interact. energy: -0.064
local terms energy: -380.712351
where:
bonds (distance) C4'-P energy: -76.882
bonds (distance) P-C4' energy: -72.993
flat angles C4'-P-C4' energy: -90.137
flat angles P-C4'-P energy: -50.308
tors. eta vs tors. theta energy: -90.392
Dist. restrs. and SS energy: 2.854 (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: 9
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1690.375648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.375648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.856941 (E_RNA)
where:
Base-Base interactions energy: -1132.985
where: short stacking energy: -509.577
Base-Backbone interact. energy: 1.645
local terms energy: -559.516630
where:
bonds (distance) C4'-P energy: -97.406
bonds (distance) P-C4' energy: -102.603
flat angles C4'-P-C4' energy: -115.554
flat angles P-C4'-P energy: -80.928
tors. eta vs tors. theta energy: -163.026
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: 2, replica: 8
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1558.644382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.644382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.102355 (E_RNA)
where:
Base-Base interactions energy: -1043.433
where: short stacking energy: -444.656
Base-Backbone interact. energy: -3.584
local terms energy: -512.085580
where:
bonds (distance) C4'-P energy: -95.201
bonds (distance) P-C4' energy: -90.899
flat angles C4'-P-C4' energy: -103.854
flat angles P-C4'-P energy: -72.895
tors. eta vs tors. theta energy: -149.237
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: 3, replica: 4
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1538.925160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.925160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.554404 (E_RNA)
where:
Base-Base interactions energy: -1037.642
where: short stacking energy: -448.707
Base-Backbone interact. energy: -2.221
local terms energy: -500.690836
where:
bonds (distance) C4'-P energy: -88.237
bonds (distance) P-C4' energy: -96.343
flat angles C4'-P-C4' energy: -107.155
flat angles P-C4'-P energy: -81.036
tors. eta vs tors. theta energy: -127.919
Dist. restrs. and SS energy: 1.629 (S_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: 56
Temperature: 1.050000
Total energy: -1460.271607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.271607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.835711 (E_RNA)
where:
Base-Base interactions energy: -988.373
where: short stacking energy: -425.620
Base-Backbone interact. energy: -2.756
local terms energy: -469.706590
where:
bonds (distance) C4'-P energy: -84.964
bonds (distance) P-C4' energy: -89.536
flat angles C4'-P-C4' energy: -107.247
flat angles P-C4'-P energy: -61.747
tors. eta vs tors. theta energy: -126.213
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: 5, replica: 6
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1354.488869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.488869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.030300 (E_RNA)
where:
Base-Base interactions energy: -883.624
where: short stacking energy: -391.613
Base-Backbone interact. energy: 2.766
local terms energy: -474.171394
where:
bonds (distance) C4'-P energy: -86.253
bonds (distance) P-C4' energy: -109.154
flat angles C4'-P-C4' energy: -87.584
flat angles P-C4'-P energy: -77.879
tors. eta vs tors. theta energy: -113.302
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: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -1306.338937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.338937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.871548 (E_RNA)
where:
Base-Base interactions energy: -874.252
where: short stacking energy: -378.370
Base-Backbone interact. energy: -1.236
local terms energy: -431.383895
where:
bonds (distance) C4'-P energy: -85.020
bonds (distance) P-C4' energy: -84.694
flat angles C4'-P-C4' energy: -79.532
flat angles P-C4'-P energy: -71.199
tors. eta vs tors. theta energy: -110.940
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: 7, replica: 2
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -1154.767801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.767801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.644932 (E_RNA)
where:
Base-Base interactions energy: -745.089
where: short stacking energy: -332.845
Base-Backbone interact. energy: 0.781
local terms energy: -414.337240
where:
bonds (distance) C4'-P energy: -85.681
bonds (distance) P-C4' energy: -92.535
flat angles C4'-P-C4' energy: -98.139
flat angles P-C4'-P energy: -51.669
tors. eta vs tors. theta energy: -86.314
Dist. restrs. and SS energy: 3.877 (S_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: 56
Temperature: 1.250000
Total energy: -1101.055271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.055271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.064399 (E_RNA)
where:
Base-Base interactions energy: -722.868
where: short stacking energy: -316.167
Base-Backbone interact. energy: 2.929
local terms energy: -382.124883
where:
bonds (distance) C4'-P energy: -82.134
bonds (distance) P-C4' energy: -83.641
flat angles C4'-P-C4' energy: -79.443
flat angles P-C4'-P energy: -58.245
tors. eta vs tors. theta energy: -78.663
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: 9, replica: 3
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -1072.102615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.102615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.804533 (E_RNA)
where:
Base-Base interactions energy: -703.189
where: short stacking energy: -296.744
Base-Backbone interact. energy: 0.316
local terms energy: -370.931952
where:
bonds (distance) C4'-P energy: -84.488
bonds (distance) P-C4' energy: -80.872
flat angles C4'-P-C4' energy: -87.901
flat angles P-C4'-P energy: -53.039
tors. eta vs tors. theta energy: -64.632
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: 5
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -1051.545016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.545016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.762256 (E_RNA)
where:
Base-Base interactions energy: -703.345
where: short stacking energy: -286.221
Base-Backbone interact. energy: 1.225
local terms energy: -351.642750
where:
bonds (distance) C4'-P energy: -75.556
bonds (distance) P-C4' energy: -66.644
flat angles C4'-P-C4' energy: -86.695
flat angles P-C4'-P energy: -64.150
tors. eta vs tors. theta energy: -58.597
Dist. restrs. and SS energy: 2.217 (S_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: 57
Temperature: 0.900000
Total energy: -1702.609061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.609061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.512503 (E_RNA)
where:
Base-Base interactions energy: -1159.734
where: short stacking energy: -526.051
Base-Backbone interact. energy: 5.316
local terms energy: -549.094448
where:
bonds (distance) C4'-P energy: -106.319
bonds (distance) P-C4' energy: -93.708
flat angles C4'-P-C4' energy: -110.454
flat angles P-C4'-P energy: -76.349
tors. eta vs tors. theta energy: -162.265
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: 57
Temperature: 0.950000
Total energy: -1603.580308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.580308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.785595 (E_RNA)
where:
Base-Base interactions energy: -1093.516
where: short stacking energy: -495.638
Base-Backbone interact. energy: -1.714
local terms energy: -510.554748
where:
bonds (distance) C4'-P energy: -87.652
bonds (distance) P-C4' energy: -89.483
flat angles C4'-P-C4' energy: -112.291
flat angles P-C4'-P energy: -74.646
tors. eta vs tors. theta energy: -146.483
Dist. restrs. and SS energy: 2.205 (S_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: -1531.526084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.526084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.348926 (E_RNA)
where:
Base-Base interactions energy: -1025.081
where: short stacking energy: -451.585
Base-Backbone interact. energy: -1.479
local terms energy: -505.789283
where:
bonds (distance) C4'-P energy: -92.324
bonds (distance) P-C4' energy: -97.216
flat angles C4'-P-C4' energy: -107.192
flat angles P-C4'-P energy: -66.968
tors. eta vs tors. theta energy: -142.089
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: 10
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1473.651593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.651593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.383015 (E_RNA)
where:
Base-Base interactions energy: -978.348
where: short stacking energy: -440.055
Base-Backbone interact. energy: 0.655
local terms energy: -497.690449
where:
bonds (distance) C4'-P energy: -86.363
bonds (distance) P-C4' energy: -96.932
flat angles C4'-P-C4' energy: -103.820
flat angles P-C4'-P energy: -67.761
tors. eta vs tors. theta energy: -142.815
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: 6
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1302.216727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.216727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.121448 (E_RNA)
where:
Base-Base interactions energy: -868.911
where: short stacking energy: -387.698
Base-Backbone interact. energy: -0.034
local terms energy: -434.177261
where:
bonds (distance) C4'-P energy: -84.932
bonds (distance) P-C4' energy: -89.703
flat angles C4'-P-C4' energy: -92.376
flat angles P-C4'-P energy: -58.600
tors. eta vs tors. theta energy: -108.566
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: 6, replica: 1
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1320.988579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.988579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.239034 (E_RNA)
where:
Base-Base interactions energy: -887.754
where: short stacking energy: -386.151
Base-Backbone interact. energy: -1.038
local terms energy: -434.446474
where:
bonds (distance) C4'-P energy: -85.389
bonds (distance) P-C4' energy: -77.838
flat angles C4'-P-C4' energy: -104.173
flat angles P-C4'-P energy: -63.822
tors. eta vs tors. theta energy: -103.225
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: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -1174.986117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.986117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.399560 (E_RNA)
where:
Base-Base interactions energy: -747.300
where: short stacking energy: -327.375
Base-Backbone interact. energy: -3.418
local terms energy: -426.681956
where:
bonds (distance) C4'-P energy: -87.069
bonds (distance) P-C4' energy: -78.165
flat angles C4'-P-C4' energy: -98.781
flat angles P-C4'-P energy: -69.831
tors. eta vs tors. theta energy: -92.836
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: 8, replica: 3
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -1118.545072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.545072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.194028 (E_RNA)
where:
Base-Base interactions energy: -758.995
where: short stacking energy: -326.550
Base-Backbone interact. energy: -0.928
local terms energy: -359.270507
where:
bonds (distance) C4'-P energy: -77.025
bonds (distance) P-C4' energy: -67.891
flat angles C4'-P-C4' energy: -79.593
flat angles P-C4'-P energy: -50.150
tors. eta vs tors. theta energy: -84.612
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: 7
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -1052.702580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.702580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.591751 (E_RNA)
where:
Base-Base interactions energy: -681.602
where: short stacking energy: -298.157
Base-Backbone interact. energy: -1.528
local terms energy: -372.461644
where:
bonds (distance) C4'-P energy: -82.297
bonds (distance) P-C4' energy: -94.483
flat angles C4'-P-C4' energy: -69.727
flat angles P-C4'-P energy: -50.483
tors. eta vs tors. theta energy: -75.472
Dist. restrs. and SS energy: 2.889 (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: 5
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -1021.954271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.954271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.151820 (E_RNA)
where:
Base-Base interactions energy: -691.966
where: short stacking energy: -277.589
Base-Backbone interact. energy: -1.103
local terms energy: -330.082619
where:
bonds (distance) C4'-P energy: -72.541
bonds (distance) P-C4' energy: -80.009
flat angles C4'-P-C4' energy: -65.705
flat angles P-C4'-P energy: -46.591
tors. eta vs tors. theta energy: -65.236
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: 1, replica: 9
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1683.645033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.645033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.055784 (E_RNA)
where:
Base-Base interactions energy: -1135.731
where: short stacking energy: -517.943
Base-Backbone interact. energy: -2.719
local terms energy: -545.605637
where:
bonds (distance) C4'-P energy: -80.390
bonds (distance) P-C4' energy: -97.337
flat angles C4'-P-C4' energy: -120.093
flat angles P-C4'-P energy: -81.527
tors. eta vs tors. theta energy: -166.259
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: 2, replica: 8
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1577.887109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.887109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.989209 (E_RNA)
where:
Base-Base interactions energy: -1068.671
where: short stacking energy: -479.608
Base-Backbone interact. energy: -1.560
local terms energy: -508.758640
where:
bonds (distance) C4'-P energy: -90.784
bonds (distance) P-C4' energy: -99.079
flat angles C4'-P-C4' energy: -106.335
flat angles P-C4'-P energy: -69.866
tors. eta vs tors. theta energy: -142.695
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: 3, replica: 4
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1528.805581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.805581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.912219 (E_RNA)
where:
Base-Base interactions energy: -1033.025
where: short stacking energy: -447.914
Base-Backbone interact. energy: 0.135
local terms energy: -497.022421
where:
bonds (distance) C4'-P energy: -89.785
bonds (distance) P-C4' energy: -91.186
flat angles C4'-P-C4' energy: -113.183
flat angles P-C4'-P energy: -66.534
tors. eta vs tors. theta energy: -136.334
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: 4, replica: 10
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1485.787207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.787207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.861443 (E_RNA)
where:
Base-Base interactions energy: -1020.666
where: short stacking energy: -433.849
Base-Backbone interact. energy: 0.044
local terms energy: -467.239459
where:
bonds (distance) C4'-P energy: -96.092
bonds (distance) P-C4' energy: -99.698
flat angles C4'-P-C4' energy: -95.022
flat angles P-C4'-P energy: -50.964
tors. eta vs tors. theta energy: -125.463
Dist. restrs. and SS energy: 2.074 (S_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: 58
Temperature: 1.100000
Total energy: -1330.925870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.925870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.480480 (E_RNA)
where:
Base-Base interactions energy: -905.330
where: short stacking energy: -387.112
Base-Backbone interact. energy: 0.192
local terms energy: -427.342783
where:
bonds (distance) C4'-P energy: -60.905
bonds (distance) P-C4' energy: -67.153
flat angles C4'-P-C4' energy: -100.957
flat angles P-C4'-P energy: -86.357
tors. eta vs tors. theta energy: -111.970
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: 6, replica: 6
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -1248.139048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.139048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.763897 (E_RNA)
where:
Base-Base interactions energy: -825.415
where: short stacking energy: -378.460
Base-Backbone interact. energy: 0.136
local terms energy: -423.485283
where:
bonds (distance) C4'-P energy: -79.619
bonds (distance) P-C4' energy: -73.835
flat angles C4'-P-C4' energy: -93.582
flat angles P-C4'-P energy: -71.170
tors. eta vs tors. theta energy: -105.280
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: 7, replica: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -1182.927691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.927691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.155806 (E_RNA)
where:
Base-Base interactions energy: -786.325
where: short stacking energy: -343.489
Base-Backbone interact. energy: -2.160
local terms energy: -396.671060
where:
bonds (distance) C4'-P energy: -75.364
bonds (distance) P-C4' energy: -83.802
flat angles C4'-P-C4' energy: -87.442
flat angles P-C4'-P energy: -54.852
tors. eta vs tors. theta energy: -95.210
Dist. restrs. and SS energy: 2.228 (S_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: -1133.757032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.757032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.623289 (E_RNA)
where:
Base-Base interactions energy: -760.960
where: short stacking energy: -331.215
Base-Backbone interact. energy: -1.001
local terms energy: -373.661909
where:
bonds (distance) C4'-P energy: -65.229
bonds (distance) P-C4' energy: -72.908
flat angles C4'-P-C4' energy: -93.025
flat angles P-C4'-P energy: -48.671
tors. eta vs tors. theta energy: -93.829
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -1076.488061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.488061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.014577 (E_RNA)
where:
Base-Base interactions energy: -724.929
where: short stacking energy: -322.318
Base-Backbone interact. energy: -0.780
local terms energy: -352.305326
where:
bonds (distance) C4'-P energy: -57.977
bonds (distance) P-C4' energy: -80.119
flat angles C4'-P-C4' energy: -81.344
flat angles P-C4'-P energy: -62.763
tors. eta vs tors. theta energy: -70.103
Dist. restrs. and SS energy: 1.527 (S_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: 58
Temperature: 1.350000
Total energy: -1043.995797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.995797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.528587 (E_RNA)
where:
Base-Base interactions energy: -686.051
where: short stacking energy: -277.780
Base-Backbone interact. energy: -0.901
local terms energy: -359.576179
where:
bonds (distance) C4'-P energy: -66.525
bonds (distance) P-C4' energy: -90.692
flat angles C4'-P-C4' energy: -78.365
flat angles P-C4'-P energy: -55.944
tors. eta vs tors. theta energy: -68.051
Dist. restrs. and SS energy: 2.533 (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: 9
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1672.310605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.310605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.727796 (E_RNA)
where:
Base-Base interactions energy: -1157.236
where: short stacking energy: -511.516
Base-Backbone interact. energy: 0.204
local terms energy: -516.696073
where:
bonds (distance) C4'-P energy: -91.138
bonds (distance) P-C4' energy: -96.737
flat angles C4'-P-C4' energy: -110.760
flat angles P-C4'-P energy: -63.926
tors. eta vs tors. theta energy: -154.135
Dist. restrs. and SS energy: 1.417 (S_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: 59
Temperature: 0.950000
Total energy: -1581.847314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.847314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.742779 (E_RNA)
where:
Base-Base interactions energy: -1071.726
where: short stacking energy: -456.631
Base-Backbone interact. energy: -0.226
local terms energy: -510.790905
where:
bonds (distance) C4'-P energy: -96.981
bonds (distance) P-C4' energy: -88.132
flat angles C4'-P-C4' energy: -110.711
flat angles P-C4'-P energy: -71.207
tors. eta vs tors. theta energy: -143.759
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: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1487.268631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.268631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.151077 (E_RNA)
where:
Base-Base interactions energy: -1001.990
where: short stacking energy: -439.316
Base-Backbone interact. energy: -3.128
local terms energy: -483.032782
where:
bonds (distance) C4'-P energy: -88.226
bonds (distance) P-C4' energy: -101.672
flat angles C4'-P-C4' energy: -98.557
flat angles P-C4'-P energy: -64.804
tors. eta vs tors. theta energy: -129.774
Dist. restrs. and SS energy: 0.882 (S_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: 59
Temperature: 1.050000
Total energy: -1459.909072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.909072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.735636 (E_RNA)
where:
Base-Base interactions energy: -979.485
where: short stacking energy: -412.110
Base-Backbone interact. energy: -1.781
local terms energy: -480.469504
where:
bonds (distance) C4'-P energy: -74.404
bonds (distance) P-C4' energy: -104.848
flat angles C4'-P-C4' energy: -112.205
flat angles P-C4'-P energy: -68.341
tors. eta vs tors. theta energy: -120.671
Dist. restrs. and SS energy: 1.827 (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: 1
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1343.351926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.351926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.661448 (E_RNA)
where:
Base-Base interactions energy: -918.472
where: short stacking energy: -387.987
Base-Backbone interact. energy: -0.629
local terms energy: -424.561014
where:
bonds (distance) C4'-P energy: -82.526
bonds (distance) P-C4' energy: -83.388
flat angles C4'-P-C4' energy: -101.953
flat angles P-C4'-P energy: -48.667
tors. eta vs tors. theta energy: -108.027
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: 6
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1236.008945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.008945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.937605 (E_RNA)
where:
Base-Base interactions energy: -825.479
where: short stacking energy: -364.569
Base-Backbone interact. energy: -1.191
local terms energy: -410.267937
where:
bonds (distance) C4'-P energy: -75.685
bonds (distance) P-C4' energy: -74.874
flat angles C4'-P-C4' energy: -95.955
flat angles P-C4'-P energy: -64.088
tors. eta vs tors. theta energy: -99.666
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: 2
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -1174.180904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.180904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.333955 (E_RNA)
where:
Base-Base interactions energy: -779.977
where: short stacking energy: -358.673
Base-Backbone interact. energy: -0.435
local terms energy: -395.921758
where:
bonds (distance) C4'-P energy: -73.426
bonds (distance) P-C4' energy: -73.110
flat angles C4'-P-C4' energy: -99.235
flat angles P-C4'-P energy: -50.621
tors. eta vs tors. theta energy: -99.529
Dist. restrs. and SS energy: 2.153 (S_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: 59
Temperature: 1.250000
Total energy: -1124.385966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.385966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.914407 (E_RNA)
where:
Base-Base interactions energy: -722.970
where: short stacking energy: -308.527
Base-Backbone interact. energy: 3.390
local terms energy: -405.334256
where:
bonds (distance) C4'-P energy: -92.358
bonds (distance) P-C4' energy: -83.305
flat angles C4'-P-C4' energy: -94.542
flat angles P-C4'-P energy: -58.284
tors. eta vs tors. theta energy: -76.846
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: 9, replica: 3
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -1109.015548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.015548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.020588 (E_RNA)
where:
Base-Base interactions energy: -712.020
where: short stacking energy: -288.737
Base-Backbone interact. energy: -1.143
local terms energy: -396.858092
where:
bonds (distance) C4'-P energy: -91.848
bonds (distance) P-C4' energy: -93.265
flat angles C4'-P-C4' energy: -77.224
flat angles P-C4'-P energy: -54.443
tors. eta vs tors. theta energy: -80.077
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: 10, replica: 7
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -1080.576485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.576485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.855430 (E_RNA)
where:
Base-Base interactions energy: -711.659
where: short stacking energy: -294.836
Base-Backbone interact. energy: -0.073
local terms energy: -370.123531
where:
bonds (distance) C4'-P energy: -76.316
bonds (distance) P-C4' energy: -80.571
flat angles C4'-P-C4' energy: -95.261
flat angles P-C4'-P energy: -39.142
tors. eta vs tors. theta energy: -78.834
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: 9
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1674.470434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.470434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.720646 (E_RNA)
where:
Base-Base interactions energy: -1121.127
where: short stacking energy: -502.120
Base-Backbone interact. energy: -1.708
local terms energy: -552.885311
where:
bonds (distance) C4'-P energy: -83.314
bonds (distance) P-C4' energy: -101.906
flat angles C4'-P-C4' energy: -118.619
flat angles P-C4'-P energy: -85.715
tors. eta vs tors. theta energy: -163.332
Dist. restrs. and SS energy: 1.250 (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: 8
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1621.482670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.482670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.145418 (E_RNA)
where:
Base-Base interactions energy: -1088.566
where: short stacking energy: -492.285
Base-Backbone interact. energy: 1.455
local terms energy: -535.033884
where:
bonds (distance) C4'-P energy: -104.991
bonds (distance) P-C4' energy: -90.780
flat angles C4'-P-C4' energy: -111.509
flat angles P-C4'-P energy: -80.651
tors. eta vs tors. theta energy: -147.103
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: 3, replica: 4
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1508.813668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.813668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.207656 (E_RNA)
where:
Base-Base interactions energy: -1007.322
where: short stacking energy: -451.093
Base-Backbone interact. energy: 0.909
local terms energy: -502.794715
where:
bonds (distance) C4'-P energy: -91.770
bonds (distance) P-C4' energy: -92.523
flat angles C4'-P-C4' energy: -106.569
flat angles P-C4'-P energy: -70.435
tors. eta vs tors. theta energy: -141.498
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: 4, replica: 10
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1448.634268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.634268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.532697 (E_RNA)
where:
Base-Base interactions energy: -972.066
where: short stacking energy: -426.409
Base-Backbone interact. energy: 1.007
local terms energy: -478.473589
where:
bonds (distance) C4'-P energy: -82.536
bonds (distance) P-C4' energy: -95.370
flat angles C4'-P-C4' energy: -106.745
flat angles P-C4'-P energy: -67.134
tors. eta vs tors. theta energy: -126.689
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: 5, replica: 1
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1355.497349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.497349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.757706 (E_RNA)
where:
Base-Base interactions energy: -881.950
where: short stacking energy: -375.716
Base-Backbone interact. energy: -0.540
local terms energy: -475.267115
where:
bonds (distance) C4'-P energy: -97.740
bonds (distance) P-C4' energy: -100.943
flat angles C4'-P-C4' energy: -94.598
flat angles P-C4'-P energy: -57.093
tors. eta vs tors. theta energy: -124.893
Dist. restrs. and SS energy: 2.260 (S_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: 60
Temperature: 1.150000
Total energy: -1219.752897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.752897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.875178 (E_RNA)
where:
Base-Base interactions energy: -787.687
where: short stacking energy: -358.595
Base-Backbone interact. energy: 0.634
local terms energy: -433.822293
where:
bonds (distance) C4'-P energy: -79.429
bonds (distance) P-C4' energy: -90.309
flat angles C4'-P-C4' energy: -99.279
flat angles P-C4'-P energy: -61.195
tors. eta vs tors. theta energy: -103.611
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: 2
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -1208.587060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.587060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.314155 (E_RNA)
where:
Base-Base interactions energy: -802.834
where: short stacking energy: -356.888
Base-Backbone interact. energy: -1.187
local terms energy: -406.293330
where:
bonds (distance) C4'-P energy: -76.497
bonds (distance) P-C4' energy: -81.016
flat angles C4'-P-C4' energy: -92.654
flat angles P-C4'-P energy: -55.920
tors. eta vs tors. theta energy: -100.208
Dist. restrs. and SS energy: 1.727 (S_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: 60
Temperature: 1.250000
Total energy: -1112.804097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.804097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.537051 (E_RNA)
where:
Base-Base interactions energy: -706.528
where: short stacking energy: -299.491
Base-Backbone interact. energy: -0.368
local terms energy: -406.641770
where:
bonds (distance) C4'-P energy: -82.224
bonds (distance) P-C4' energy: -82.205
flat angles C4'-P-C4' energy: -93.403
flat angles P-C4'-P energy: -68.312
tors. eta vs tors. theta energy: -80.497
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: 9, replica: 7
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -1098.080029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.080029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.244202 (E_RNA)
where:
Base-Base interactions energy: -729.184
where: short stacking energy: -316.584
Base-Backbone interact. energy: -2.822
local terms energy: -368.237816
where:
bonds (distance) C4'-P energy: -68.107
bonds (distance) P-C4' energy: -78.917
flat angles C4'-P-C4' energy: -75.073
flat angles P-C4'-P energy: -62.235
tors. eta vs tors. theta energy: -83.905
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: 10, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -1041.746267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.746267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.431843 (E_RNA)
where:
Base-Base interactions energy: -707.102
where: short stacking energy: -304.497
Base-Backbone interact. energy: 0.990
local terms energy: -337.319636
where:
bonds (distance) C4'-P energy: -66.622
bonds (distance) P-C4' energy: -75.430
flat angles C4'-P-C4' energy: -73.767
flat angles P-C4'-P energy: -44.627
tors. eta vs tors. theta energy: -76.874
Dist. restrs. and SS energy: 1.686 (S_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: 61
Temperature: 0.900000
Total energy: -1701.676088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.676088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.433584 (E_RNA)
where:
Base-Base interactions energy: -1168.093
where: short stacking energy: -512.162
Base-Backbone interact. energy: -1.555
local terms energy: -532.785996
where:
bonds (distance) C4'-P energy: -97.101
bonds (distance) P-C4' energy: -92.570
flat angles C4'-P-C4' energy: -120.923
flat angles P-C4'-P energy: -68.931
tors. eta vs tors. theta energy: -153.261
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: 2, replica: 8
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1651.843643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.843643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.747036 (E_RNA)
where:
Base-Base interactions energy: -1125.615
where: short stacking energy: -485.674
Base-Backbone interact. energy: -2.400
local terms energy: -524.732334
where:
bonds (distance) C4'-P energy: -102.751
bonds (distance) P-C4' energy: -96.128
flat angles C4'-P-C4' energy: -108.202
flat angles P-C4'-P energy: -68.151
tors. eta vs tors. theta energy: -149.500
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: 3, replica: 4
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1500.313838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.313838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.558768 (E_RNA)
where:
Base-Base interactions energy: -1002.822
where: short stacking energy: -427.181
Base-Backbone interact. energy: -1.990
local terms energy: -496.746908
where:
bonds (distance) C4'-P energy: -86.838
bonds (distance) P-C4' energy: -103.711
flat angles C4'-P-C4' energy: -112.362
flat angles P-C4'-P energy: -71.445
tors. eta vs tors. theta energy: -122.391
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: 4, replica: 10
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1446.496684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.496684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.761246 (E_RNA)
where:
Base-Base interactions energy: -956.089
where: short stacking energy: -419.803
Base-Backbone interact. energy: -2.448
local terms energy: -489.224408
where:
bonds (distance) C4'-P energy: -92.963
bonds (distance) P-C4' energy: -84.627
flat angles C4'-P-C4' energy: -113.644
flat angles P-C4'-P energy: -68.490
tors. eta vs tors. theta energy: -129.502
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: 5, replica: 1
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1368.901843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.901843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.006557 (E_RNA)
where:
Base-Base interactions energy: -926.164
where: short stacking energy: -385.786
Base-Backbone interact. energy: -1.929
local terms energy: -441.913271
where:
bonds (distance) C4'-P energy: -87.046
bonds (distance) P-C4' energy: -92.221
flat angles C4'-P-C4' energy: -93.902
flat angles P-C4'-P energy: -59.143
tors. eta vs tors. theta energy: -109.601
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: 6
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1223.527802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.527802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.178397 (E_RNA)
where:
Base-Base interactions energy: -779.919
where: short stacking energy: -328.300
Base-Backbone interact. energy: -1.726
local terms energy: -442.532896
where:
bonds (distance) C4'-P energy: -88.333
bonds (distance) P-C4' energy: -72.886
flat angles C4'-P-C4' energy: -109.520
flat angles P-C4'-P energy: -73.482
tors. eta vs tors. theta energy: -98.313
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: 7, replica: 2
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -1190.388385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.388385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.340858 (E_RNA)
where:
Base-Base interactions energy: -783.906
where: short stacking energy: -342.478
Base-Backbone interact. energy: -0.083
local terms energy: -409.351317
where:
bonds (distance) C4'-P energy: -80.377
bonds (distance) P-C4' energy: -74.126
flat angles C4'-P-C4' energy: -98.428
flat angles P-C4'-P energy: -66.794
tors. eta vs tors. theta energy: -89.626
Dist. restrs. and SS energy: 2.952 (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: 7
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -1134.757973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.757973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.729785 (E_RNA)
where:
Base-Base interactions energy: -756.939
where: short stacking energy: -327.314
Base-Backbone interact. energy: -0.897
local terms energy: -377.894260
where:
bonds (distance) C4'-P energy: -77.840
bonds (distance) P-C4' energy: -76.866
flat angles C4'-P-C4' energy: -78.281
flat angles P-C4'-P energy: -58.579
tors. eta vs tors. theta energy: -86.328
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: 5
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -1115.019262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.019262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.772361 (E_RNA)
where:
Base-Base interactions energy: -711.373
where: short stacking energy: -313.038
Base-Backbone interact. energy: 5.091
local terms energy: -410.490284
where:
bonds (distance) C4'-P energy: -75.815
bonds (distance) P-C4' energy: -93.544
flat angles C4'-P-C4' energy: -84.805
flat angles P-C4'-P energy: -69.267
tors. eta vs tors. theta energy: -87.059
Dist. restrs. and SS energy: 1.753 (S_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: 61
Temperature: 1.350000
Total energy: -1057.862733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.862733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.648973 (E_RNA)
where:
Base-Base interactions energy: -716.143
where: short stacking energy: -314.432
Base-Backbone interact. energy: 1.872
local terms energy: -346.377835
where:
bonds (distance) C4'-P energy: -83.081
bonds (distance) P-C4' energy: -73.542
flat angles C4'-P-C4' energy: -72.350
flat angles P-C4'-P energy: -38.435
tors. eta vs tors. theta energy: -78.969
Dist. restrs. and SS energy: 2.786 (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: 9
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1682.396996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.396996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.920069 (E_RNA)
where:
Base-Base interactions energy: -1167.190
where: short stacking energy: -532.329
Base-Backbone interact. energy: -1.255
local terms energy: -515.475357
where:
bonds (distance) C4'-P energy: -90.034
bonds (distance) P-C4' energy: -82.184
flat angles C4'-P-C4' energy: -108.135
flat angles P-C4'-P energy: -77.205
tors. eta vs tors. theta energy: -157.918
Dist. restrs. and SS energy: 1.523 (S_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: 62
Temperature: 0.950000
Total energy: -1659.096350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.096350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.365592 (E_RNA)
where:
Base-Base interactions energy: -1107.675
where: short stacking energy: -482.020
Base-Backbone interact. energy: -3.022
local terms energy: -549.669237
where:
bonds (distance) C4'-P energy: -105.610
bonds (distance) P-C4' energy: -103.487
flat angles C4'-P-C4' energy: -117.622
flat angles P-C4'-P energy: -75.634
tors. eta vs tors. theta energy: -147.317
Dist. restrs. and SS energy: 1.269 (S_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: 62
Temperature: 1.000000
Total energy: -1503.433382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.433382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.404550 (E_RNA)
where:
Base-Base interactions energy: -1014.924
where: short stacking energy: -455.070
Base-Backbone interact. energy: -1.032
local terms energy: -488.448251
where:
bonds (distance) C4'-P energy: -86.677
bonds (distance) P-C4' energy: -88.769
flat angles C4'-P-C4' energy: -101.648
flat angles P-C4'-P energy: -68.974
tors. eta vs tors. theta energy: -142.380
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: 4, replica: 4
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1445.098499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.098499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.693377 (E_RNA)
where:
Base-Base interactions energy: -976.615
where: short stacking energy: -414.962
Base-Backbone interact. energy: -0.969
local terms energy: -468.109057
where:
bonds (distance) C4'-P energy: -88.392
bonds (distance) P-C4' energy: -91.209
flat angles C4'-P-C4' energy: -104.324
flat angles P-C4'-P energy: -61.354
tors. eta vs tors. theta energy: -122.830
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: 5, replica: 1
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1354.246749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.246749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.278264 (E_RNA)
where:
Base-Base interactions energy: -919.006
where: short stacking energy: -396.912
Base-Backbone interact. energy: -2.261
local terms energy: -434.011108
where:
bonds (distance) C4'-P energy: -71.784
bonds (distance) P-C4' energy: -88.659
flat angles C4'-P-C4' energy: -84.525
flat angles P-C4'-P energy: -78.969
tors. eta vs tors. theta energy: -110.073
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: 6, replica: 6
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1206.394310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.394310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.070577 (E_RNA)
where:
Base-Base interactions energy: -787.840
where: short stacking energy: -342.637
Base-Backbone interact. energy: -2.197
local terms energy: -417.033647
where:
bonds (distance) C4'-P energy: -84.892
bonds (distance) P-C4' energy: -85.144
flat angles C4'-P-C4' energy: -85.054
flat angles P-C4'-P energy: -66.951
tors. eta vs tors. theta energy: -94.993
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: 7, replica: 2
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -1233.883786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.313623 (E_RNA)
where:
Base-Base interactions energy: -813.470
where: short stacking energy: -350.165
Base-Backbone interact. energy: -1.851
local terms energy: -419.992819
where:
bonds (distance) C4'-P energy: -94.784
bonds (distance) P-C4' energy: -83.144
flat angles C4'-P-C4' energy: -87.797
flat angles P-C4'-P energy: -55.116
tors. eta vs tors. theta energy: -99.151
Dist. restrs. and SS energy: 1.430 (S_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: 62
Temperature: 1.250000
Total energy: -1133.042143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.042143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.997877 (E_RNA)
where:
Base-Base interactions energy: -740.554
where: short stacking energy: -319.705
Base-Backbone interact. energy: -0.889
local terms energy: -393.554447
where:
bonds (distance) C4'-P energy: -79.296
bonds (distance) P-C4' energy: -86.649
flat angles C4'-P-C4' energy: -86.789
flat angles P-C4'-P energy: -61.151
tors. eta vs tors. theta energy: -79.669
Dist. restrs. and SS energy: 1.956 (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: 62
Temperature: 1.300000
Total energy: -1111.418183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.418183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.415280 (E_RNA)
where:
Base-Base interactions energy: -713.648
where: short stacking energy: -319.475
Base-Backbone interact. energy: -2.005
local terms energy: -396.762717
where:
bonds (distance) C4'-P energy: -78.255
bonds (distance) P-C4' energy: -87.811
flat angles C4'-P-C4' energy: -89.289
flat angles P-C4'-P energy: -61.637
tors. eta vs tors. theta energy: -79.771
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: 10, replica: 5
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -1067.781074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.781074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.525519 (E_RNA)
where:
Base-Base interactions energy: -689.793
where: short stacking energy: -284.439
Base-Backbone interact. energy: 0.461
local terms energy: -379.193646
where:
bonds (distance) C4'-P energy: -77.549
bonds (distance) P-C4' energy: -83.061
flat angles C4'-P-C4' energy: -89.968
flat angles P-C4'-P energy: -50.748
tors. eta vs tors. theta energy: -77.868
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: 1, replica: 9
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1689.653379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.653379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.318678 (E_RNA)
where:
Base-Base interactions energy: -1142.836
where: short stacking energy: -500.746
Base-Backbone interact. energy: -0.251
local terms energy: -548.231567
where:
bonds (distance) C4'-P energy: -100.010
bonds (distance) P-C4' energy: -98.099
flat angles C4'-P-C4' energy: -114.887
flat angles P-C4'-P energy: -78.412
tors. eta vs tors. theta energy: -156.823
Dist. restrs. and SS energy: 1.665 (S_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: 63
Temperature: 0.950000
Total energy: -1638.681498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.681498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.353215 (E_RNA)
where:
Base-Base interactions energy: -1122.149
where: short stacking energy: -469.509
Base-Backbone interact. energy: -2.493
local terms energy: -515.711752
where:
bonds (distance) C4'-P energy: -89.001
bonds (distance) P-C4' energy: -90.926
flat angles C4'-P-C4' energy: -114.561
flat angles P-C4'-P energy: -77.178
tors. eta vs tors. theta energy: -144.047
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: 10
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1537.484573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.484573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.158874 (E_RNA)
where:
Base-Base interactions energy: -1019.046
where: short stacking energy: -470.821
Base-Backbone interact. energy: -0.956
local terms energy: -518.156844
where:
bonds (distance) C4'-P energy: -94.272
bonds (distance) P-C4' energy: -101.756
flat angles C4'-P-C4' energy: -108.576
flat angles P-C4'-P energy: -74.468
tors. eta vs tors. theta energy: -139.085
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: 4, replica: 4
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1449.735237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.735237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.587265 (E_RNA)
where:
Base-Base interactions energy: -945.457
where: short stacking energy: -420.947
Base-Backbone interact. energy: -0.473
local terms energy: -504.656569
where:
bonds (distance) C4'-P energy: -84.393
bonds (distance) P-C4' energy: -94.807
flat angles C4'-P-C4' energy: -105.171
flat angles P-C4'-P energy: -77.090
tors. eta vs tors. theta energy: -143.196
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: 1
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1357.755660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.755660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.605475 (E_RNA)
where:
Base-Base interactions energy: -905.474
where: short stacking energy: -392.506
Base-Backbone interact. energy: 2.706
local terms energy: -455.837298
where:
bonds (distance) C4'-P energy: -99.099
bonds (distance) P-C4' energy: -83.678
flat angles C4'-P-C4' energy: -96.153
flat angles P-C4'-P energy: -56.008
tors. eta vs tors. theta energy: -120.900
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: 6, replica: 6
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1259.335986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.335986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.941861 (E_RNA)
where:
Base-Base interactions energy: -850.372
where: short stacking energy: -354.181
Base-Backbone interact. energy: -1.409
local terms energy: -409.161043
where:
bonds (distance) C4'-P energy: -88.355
bonds (distance) P-C4' energy: -82.397
flat angles C4'-P-C4' energy: -89.047
flat angles P-C4'-P energy: -57.994
tors. eta vs tors. theta energy: -91.367
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: 2
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -1173.147084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.147084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.730347 (E_RNA)
where:
Base-Base interactions energy: -774.814
where: short stacking energy: -337.533
Base-Backbone interact. energy: 0.605
local terms energy: -399.520704
where:
bonds (distance) C4'-P energy: -86.007
bonds (distance) P-C4' energy: -78.652
flat angles C4'-P-C4' energy: -96.967
flat angles P-C4'-P energy: -54.270
tors. eta vs tors. theta energy: -83.624
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: 8, replica: 3
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -1151.987250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.987250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.164995 (E_RNA)
where:
Base-Base interactions energy: -729.131
where: short stacking energy: -311.842
Base-Backbone interact. energy: 0.533
local terms energy: -425.567417
where:
bonds (distance) C4'-P energy: -99.194
bonds (distance) P-C4' energy: -89.015
flat angles C4'-P-C4' energy: -96.389
flat angles P-C4'-P energy: -60.132
tors. eta vs tors. theta energy: -80.836
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: 9, replica: 7
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -1108.993517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.993517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.488899 (E_RNA)
where:
Base-Base interactions energy: -729.638
where: short stacking energy: -318.085
Base-Backbone interact. energy: 1.394
local terms energy: -382.244823
where:
bonds (distance) C4'-P energy: -73.070
bonds (distance) P-C4' energy: -77.037
flat angles C4'-P-C4' energy: -77.292
flat angles P-C4'-P energy: -70.516
tors. eta vs tors. theta energy: -84.330
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: 10, replica: 5
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -1049.452397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.452397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.574544 (E_RNA)
where:
Base-Base interactions energy: -701.644
where: short stacking energy: -295.383
Base-Backbone interact. energy: -1.697
local terms energy: -348.233845
where:
bonds (distance) C4'-P energy: -68.117
bonds (distance) P-C4' energy: -77.472
flat angles C4'-P-C4' energy: -77.868
flat angles P-C4'-P energy: -54.430
tors. eta vs tors. theta energy: -70.347
Dist. restrs. and SS energy: 2.122 (S_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: 64
Temperature: 0.900000
Total energy: -1661.781203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.781203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.915130 (E_RNA)
where:
Base-Base interactions energy: -1126.681
where: short stacking energy: -501.813
Base-Backbone interact. energy: -2.220
local terms energy: -534.013980
where:
bonds (distance) C4'-P energy: -95.094
bonds (distance) P-C4' energy: -95.130
flat angles C4'-P-C4' energy: -110.314
flat angles P-C4'-P energy: -76.409
tors. eta vs tors. theta energy: -157.067
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: 2, replica: 8
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1629.832990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.832990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.368906 (E_RNA)
where:
Base-Base interactions energy: -1088.356
where: short stacking energy: -455.907
Base-Backbone interact. energy: -1.511
local terms energy: -541.502516
where:
bonds (distance) C4'-P energy: -101.232
bonds (distance) P-C4' energy: -103.195
flat angles C4'-P-C4' energy: -111.157
flat angles P-C4'-P energy: -79.553
tors. eta vs tors. theta energy: -146.365
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: 3, replica: 10
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1555.350085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.350085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.214383 (E_RNA)
where:
Base-Base interactions energy: -1052.449
where: short stacking energy: -464.406
Base-Backbone interact. energy: -0.348
local terms energy: -503.417851
where:
bonds (distance) C4'-P energy: -96.684
bonds (distance) P-C4' energy: -87.580
flat angles C4'-P-C4' energy: -107.119
flat angles P-C4'-P energy: -59.343
tors. eta vs tors. theta energy: -152.692
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: 4, replica: 4
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1448.850873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.850873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.663903 (E_RNA)
where:
Base-Base interactions energy: -985.141
where: short stacking energy: -408.685
Base-Backbone interact. energy: -1.328
local terms energy: -463.194452
where:
bonds (distance) C4'-P energy: -89.323
bonds (distance) P-C4' energy: -80.969
flat angles C4'-P-C4' energy: -96.812
flat angles P-C4'-P energy: -74.047
tors. eta vs tors. theta energy: -122.043
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: 5, replica: 1
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1395.264468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.264468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.602954 (E_RNA)
where:
Base-Base interactions energy: -921.088
where: short stacking energy: -402.675
Base-Backbone interact. energy: 0.311
local terms energy: -475.825845
where:
bonds (distance) C4'-P energy: -95.561
bonds (distance) P-C4' energy: -86.946
flat angles C4'-P-C4' energy: -100.546
flat angles P-C4'-P energy: -70.204
tors. eta vs tors. theta energy: -122.568
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: 6, replica: 6
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1233.225889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.225889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.020632 (E_RNA)
where:
Base-Base interactions energy: -818.588
where: short stacking energy: -362.274
Base-Backbone interact. energy: -1.121
local terms energy: -415.311169
where:
bonds (distance) C4'-P energy: -68.232
bonds (distance) P-C4' energy: -68.276
flat angles C4'-P-C4' energy: -97.286
flat angles P-C4'-P energy: -77.236
tors. eta vs tors. theta energy: -104.280
Dist. restrs. and SS energy: 1.795 (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: 2
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -1201.583467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.583467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.633003 (E_RNA)
where:
Base-Base interactions energy: -785.944
where: short stacking energy: -340.148
Base-Backbone interact. energy: 0.943
local terms energy: -417.631936
where:
bonds (distance) C4'-P energy: -82.967
bonds (distance) P-C4' energy: -71.111
flat angles C4'-P-C4' energy: -99.071
flat angles P-C4'-P energy: -60.559
tors. eta vs tors. theta energy: -103.924
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: 8, replica: 3
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -1192.421210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.421210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.766202 (E_RNA)
where:
Base-Base interactions energy: -814.952
where: short stacking energy: -334.441
Base-Backbone interact. energy: -1.867
local terms energy: -376.946948
where:
bonds (distance) C4'-P energy: -72.168
bonds (distance) P-C4' energy: -85.589
flat angles C4'-P-C4' energy: -94.652
flat angles P-C4'-P energy: -34.768
tors. eta vs tors. theta energy: -89.771
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -1099.238578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.238578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.605756 (E_RNA)
where:
Base-Base interactions energy: -710.408
where: short stacking energy: -308.108
Base-Backbone interact. energy: 1.699
local terms energy: -392.896519
where:
bonds (distance) C4'-P energy: -75.493
bonds (distance) P-C4' energy: -81.607
flat angles C4'-P-C4' energy: -90.290
flat angles P-C4'-P energy: -51.415
tors. eta vs tors. theta energy: -94.090
Dist. restrs. and SS energy: 2.367 (S_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: 64
Temperature: 1.350000
Total energy: -1055.098415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.098415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.061053 (E_RNA)
where:
Base-Base interactions energy: -712.530
where: short stacking energy: -293.586
Base-Backbone interact. energy: 0.573
local terms energy: -344.103871
where:
bonds (distance) C4'-P energy: -61.826
bonds (distance) P-C4' energy: -86.108
flat angles C4'-P-C4' energy: -71.974
flat angles P-C4'-P energy: -51.529
tors. eta vs tors. theta energy: -72.666
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: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1689.040925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.040925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.161591 (E_RNA)
where:
Base-Base interactions energy: -1163.731
where: short stacking energy: -513.028
Base-Backbone interact. energy: -0.807
local terms energy: -526.622896
where:
bonds (distance) C4'-P energy: -100.225
bonds (distance) P-C4' energy: -96.571
flat angles C4'-P-C4' energy: -110.887
flat angles P-C4'-P energy: -68.054
tors. eta vs tors. theta energy: -150.886
Dist. restrs. and SS energy: 2.121 (S_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: 65
Temperature: 0.950000
Total energy: -1611.579265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.579265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.179133 (E_RNA)
where:
Base-Base interactions energy: -1121.113
where: short stacking energy: -462.478
Base-Backbone interact. energy: -1.907
local terms energy: -489.160104
where:
bonds (distance) C4'-P energy: -91.654
bonds (distance) P-C4' energy: -86.763
flat angles C4'-P-C4' energy: -96.929
flat angles P-C4'-P energy: -76.170
tors. eta vs tors. theta energy: -137.644
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: 10
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1518.652240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.652240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.531374 (E_RNA)
where:
Base-Base interactions energy: -1030.208
where: short stacking energy: -468.674
Base-Backbone interact. energy: -0.766
local terms energy: -488.557564
where:
bonds (distance) C4'-P energy: -81.253
bonds (distance) P-C4' energy: -85.562
flat angles C4'-P-C4' energy: -108.727
flat angles P-C4'-P energy: -75.059
tors. eta vs tors. theta energy: -137.957
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: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1445.444994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.444994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.169355 (E_RNA)
where:
Base-Base interactions energy: -955.966
where: short stacking energy: -410.634
Base-Backbone interact. energy: -1.704
local terms energy: -489.499112
where:
bonds (distance) C4'-P energy: -91.649
bonds (distance) P-C4' energy: -97.082
flat angles C4'-P-C4' energy: -99.021
flat angles P-C4'-P energy: -68.777
tors. eta vs tors. theta energy: -132.970
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: 5, replica: 1
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1385.732028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.732028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.610678 (E_RNA)
where:
Base-Base interactions energy: -948.348
where: short stacking energy: -394.799
Base-Backbone interact. energy: -1.354
local terms energy: -436.909427
where:
bonds (distance) C4'-P energy: -80.691
bonds (distance) P-C4' energy: -88.808
flat angles C4'-P-C4' energy: -84.125
flat angles P-C4'-P energy: -68.694
tors. eta vs tors. theta energy: -114.592
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: 6, replica: 2
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1247.433682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.433682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.109096 (E_RNA)
where:
Base-Base interactions energy: -837.652
where: short stacking energy: -377.687
Base-Backbone interact. energy: -0.786
local terms energy: -410.671444
where:
bonds (distance) C4'-P energy: -89.172
bonds (distance) P-C4' energy: -72.921
flat angles C4'-P-C4' energy: -90.529
flat angles P-C4'-P energy: -48.816
tors. eta vs tors. theta energy: -109.233
Dist. restrs. and SS energy: 1.675 (S_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: 65
Temperature: 1.200000
Total energy: -1221.169841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.169841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.745418 (E_RNA)
where:
Base-Base interactions energy: -841.418
where: short stacking energy: -355.479
Base-Backbone interact. energy: -1.749
local terms energy: -379.579158
where:
bonds (distance) C4'-P energy: -80.685
bonds (distance) P-C4' energy: -77.954
flat angles C4'-P-C4' energy: -77.173
flat angles P-C4'-P energy: -54.811
tors. eta vs tors. theta energy: -88.957
Dist. restrs. and SS energy: 1.576 (S_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: 65
Temperature: 1.250000
Total energy: -1198.385157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.385157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.602159 (E_RNA)
where:
Base-Base interactions energy: -809.936
where: short stacking energy: -352.657
Base-Backbone interact. energy: 0.030
local terms energy: -389.696704
where:
bonds (distance) C4'-P energy: -70.750
bonds (distance) P-C4' energy: -77.789
flat angles C4'-P-C4' energy: -94.298
flat angles P-C4'-P energy: -51.241
tors. eta vs tors. theta energy: -95.618
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: 9, replica: 5
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -1112.922430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.922430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.708272 (E_RNA)
where:
Base-Base interactions energy: -735.850
where: short stacking energy: -305.450
Base-Backbone interact. energy: -1.252
local terms energy: -377.605542
where:
bonds (distance) C4'-P energy: -70.865
bonds (distance) P-C4' energy: -78.986
flat angles C4'-P-C4' energy: -87.188
flat angles P-C4'-P energy: -54.212
tors. eta vs tors. theta energy: -86.354
Dist. restrs. and SS energy: 1.786 (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: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -1086.281341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.281341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.190624 (E_RNA)
where:
Base-Base interactions energy: -724.663
where: short stacking energy: -307.514
Base-Backbone interact. energy: -0.397
local terms energy: -363.130641
where:
bonds (distance) C4'-P energy: -66.634
bonds (distance) P-C4' energy: -85.615
flat angles C4'-P-C4' energy: -85.110
flat angles P-C4'-P energy: -48.073
tors. eta vs tors. theta energy: -77.699
Dist. restrs. and SS energy: 1.909 (S_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: 66
Temperature: 0.900000
Total energy: -1697.968693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.968693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.209659 (E_RNA)
where:
Base-Base interactions energy: -1147.649
where: short stacking energy: -505.509
Base-Backbone interact. energy: 0.928
local terms energy: -552.489020
where:
bonds (distance) C4'-P energy: -94.186
bonds (distance) P-C4' energy: -104.606
flat angles C4'-P-C4' energy: -116.489
flat angles P-C4'-P energy: -80.190
tors. eta vs tors. theta energy: -157.018
Dist. restrs. and SS energy: 1.241 (S_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: 66
Temperature: 0.950000
Total energy: -1613.822973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.822973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.783417 (E_RNA)
where:
Base-Base interactions energy: -1096.103
where: short stacking energy: -472.605
Base-Backbone interact. energy: -1.926
local terms energy: -516.754450
where:
bonds (distance) C4'-P energy: -93.144
bonds (distance) P-C4' energy: -87.589
flat angles C4'-P-C4' energy: -115.686
flat angles P-C4'-P energy: -72.441
tors. eta vs tors. theta energy: -147.895
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: 3, replica: 10
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1519.317048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.317048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.958690 (E_RNA)
where:
Base-Base interactions energy: -1004.330
where: short stacking energy: -441.720
Base-Backbone interact. energy: -0.011
local terms energy: -515.617532
where:
bonds (distance) C4'-P energy: -99.860
bonds (distance) P-C4' energy: -98.064
flat angles C4'-P-C4' energy: -107.563
flat angles P-C4'-P energy: -71.860
tors. eta vs tors. theta energy: -138.270
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: 66
Temperature: 1.050000
Total energy: -1415.527466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.527466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.924472 (E_RNA)
where:
Base-Base interactions energy: -935.109
where: short stacking energy: -422.992
Base-Backbone interact. energy: 2.411
local terms energy: -484.226008
where:
bonds (distance) C4'-P energy: -88.165
bonds (distance) P-C4' energy: -94.202
flat angles C4'-P-C4' energy: -114.143
flat angles P-C4'-P energy: -61.583
tors. eta vs tors. theta energy: -126.133
Dist. restrs. and SS energy: 1.397 (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: 1
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1325.526217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.526217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.093640 (E_RNA)
where:
Base-Base interactions energy: -890.752
where: short stacking energy: -355.782
Base-Backbone interact. energy: 0.713
local terms energy: -436.054529
where:
bonds (distance) C4'-P energy: -73.823
bonds (distance) P-C4' energy: -97.501
flat angles C4'-P-C4' energy: -98.425
flat angles P-C4'-P energy: -64.550
tors. eta vs tors. theta energy: -101.754
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: 66
Temperature: 1.150000
Total energy: -1268.067026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.067026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.726468 (E_RNA)
where:
Base-Base interactions energy: -812.340
where: short stacking energy: -345.579
Base-Backbone interact. energy: 0.101
local terms energy: -456.487738
where:
bonds (distance) C4'-P energy: -87.583
bonds (distance) P-C4' energy: -102.360
flat angles C4'-P-C4' energy: -91.492
flat angles P-C4'-P energy: -67.675
tors. eta vs tors. theta energy: -107.377
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: 7, replica: 3
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -1230.349427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.349427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.268471 (E_RNA)
where:
Base-Base interactions energy: -807.634
where: short stacking energy: -353.987
Base-Backbone interact. energy: -0.273
local terms energy: -424.361664
where:
bonds (distance) C4'-P energy: -88.895
bonds (distance) P-C4' energy: -80.654
flat angles C4'-P-C4' energy: -93.292
flat angles P-C4'-P energy: -58.163
tors. eta vs tors. theta energy: -103.357
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: 8, replica: 6
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -1194.918023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.918023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.007012 (E_RNA)
where:
Base-Base interactions energy: -816.663
where: short stacking energy: -330.553
Base-Backbone interact. energy: -0.818
local terms energy: -378.526313
where:
bonds (distance) C4'-P energy: -91.484
bonds (distance) P-C4' energy: -63.514
flat angles C4'-P-C4' energy: -81.435
flat angles P-C4'-P energy: -59.492
tors. eta vs tors. theta energy: -82.600
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: 5
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -1086.904129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.904129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.744110 (E_RNA)
where:
Base-Base interactions energy: -717.401
where: short stacking energy: -299.747
Base-Backbone interact. energy: 2.945
local terms energy: -374.287344
where:
bonds (distance) C4'-P energy: -75.174
bonds (distance) P-C4' energy: -57.972
flat angles C4'-P-C4' energy: -100.954
flat angles P-C4'-P energy: -64.670
tors. eta vs tors. theta energy: -75.517
Dist. restrs. and SS energy: 1.840 (S_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: 66
Temperature: 1.350000
Total energy: -1064.225436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.225436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.827238 (E_RNA)
where:
Base-Base interactions energy: -725.046
where: short stacking energy: -309.405
Base-Backbone interact. energy: 1.567
local terms energy: -342.348111
where:
bonds (distance) C4'-P energy: -71.602
bonds (distance) P-C4' energy: -67.488
flat angles C4'-P-C4' energy: -81.175
flat angles P-C4'-P energy: -40.521
tors. eta vs tors. theta energy: -81.562
Dist. restrs. and SS energy: 1.602 (S_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: 67
Temperature: 0.900000
Total energy: -1706.449127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.449127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.223023 (E_RNA)
where:
Base-Base interactions energy: -1139.026
where: short stacking energy: -508.919
Base-Backbone interact. energy: -1.634
local terms energy: -566.562550
where:
bonds (distance) C4'-P energy: -105.527
bonds (distance) P-C4' energy: -102.918
flat angles C4'-P-C4' energy: -114.094
flat angles P-C4'-P energy: -81.578
tors. eta vs tors. theta energy: -162.445
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: 2, replica: 8
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1629.028703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.028703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.622530 (E_RNA)
where:
Base-Base interactions energy: -1091.762
where: short stacking energy: -495.585
Base-Backbone interact. energy: -1.783
local terms energy: -537.077924
where:
bonds (distance) C4'-P energy: -106.590
bonds (distance) P-C4' energy: -105.188
flat angles C4'-P-C4' energy: -103.887
flat angles P-C4'-P energy: -73.304
tors. eta vs tors. theta energy: -148.110
Dist. restrs. and SS energy: 1.594 (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: 10
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1530.083349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.083349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.739818 (E_RNA)
where:
Base-Base interactions energy: -1017.594
where: short stacking energy: -473.388
Base-Backbone interact. energy: -0.692
local terms energy: -512.453796
where:
bonds (distance) C4'-P energy: -87.533
bonds (distance) P-C4' energy: -93.399
flat angles C4'-P-C4' energy: -113.478
flat angles P-C4'-P energy: -74.961
tors. eta vs tors. theta energy: -143.082
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: 4
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1439.394115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.394115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.997449 (E_RNA)
where:
Base-Base interactions energy: -942.279
where: short stacking energy: -436.409
Base-Backbone interact. energy: 1.807
local terms energy: -500.524869
where:
bonds (distance) C4'-P energy: -89.351
bonds (distance) P-C4' energy: -96.145
flat angles C4'-P-C4' energy: -103.954
flat angles P-C4'-P energy: -70.098
tors. eta vs tors. theta energy: -140.977
Dist. restrs. and SS energy: 1.603 (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: 1
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1354.550764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.550764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.370559 (E_RNA)
where:
Base-Base interactions energy: -897.308
where: short stacking energy: -387.437
Base-Backbone interact. energy: -0.782
local terms energy: -457.280113
where:
bonds (distance) C4'-P energy: -81.433
bonds (distance) P-C4' energy: -103.661
flat angles C4'-P-C4' energy: -90.388
flat angles P-C4'-P energy: -72.007
tors. eta vs tors. theta energy: -109.792
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: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1296.340141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.340141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.981675 (E_RNA)
where:
Base-Base interactions energy: -852.336
where: short stacking energy: -372.856
Base-Backbone interact. energy: 0.385
local terms energy: -446.031056
where:
bonds (distance) C4'-P energy: -101.878
bonds (distance) P-C4' energy: -83.902
flat angles C4'-P-C4' energy: -86.090
flat angles P-C4'-P energy: -71.197
tors. eta vs tors. theta energy: -102.963
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: 7, replica: 2
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -1168.396976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.396976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.000230 (E_RNA)
where:
Base-Base interactions energy: -763.343
where: short stacking energy: -313.094
Base-Backbone interact. energy: 0.794
local terms energy: -407.451017
where:
bonds (distance) C4'-P energy: -82.859
bonds (distance) P-C4' energy: -89.821
flat angles C4'-P-C4' energy: -82.957
flat angles P-C4'-P energy: -72.721
tors. eta vs tors. theta energy: -79.093
Dist. restrs. and SS energy: 1.603 (S_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: 67
Temperature: 1.250000
Total energy: -1099.115023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.115023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.780687 (E_RNA)
where:
Base-Base interactions energy: -712.481
where: short stacking energy: -315.259
Base-Backbone interact. energy: 0.635
local terms energy: -388.935224
where:
bonds (distance) C4'-P energy: -73.546
bonds (distance) P-C4' energy: -93.696
flat angles C4'-P-C4' energy: -81.418
flat angles P-C4'-P energy: -53.966
tors. eta vs tors. theta energy: -86.309
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: 9, replica: 6
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -1136.065946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.065946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.380671 (E_RNA)
where:
Base-Base interactions energy: -719.922
where: short stacking energy: -337.108
Base-Backbone interact. energy: -1.914
local terms energy: -415.544356
where:
bonds (distance) C4'-P energy: -74.812
bonds (distance) P-C4' energy: -91.505
flat angles C4'-P-C4' energy: -95.858
flat angles P-C4'-P energy: -52.416
tors. eta vs tors. theta energy: -100.954
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: 10, replica: 7
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -1078.936135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.936135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.933288 (E_RNA)
where:
Base-Base interactions energy: -726.174
where: short stacking energy: -314.640
Base-Backbone interact. energy: 1.881
local terms energy: -356.639679
where:
bonds (distance) C4'-P energy: -75.400
bonds (distance) P-C4' energy: -70.861
flat angles C4'-P-C4' energy: -86.144
flat angles P-C4'-P energy: -47.596
tors. eta vs tors. theta energy: -76.639
Dist. restrs. and SS energy: 1.997 (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: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1713.190959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.190959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.393975 (E_RNA)
where:
Base-Base interactions energy: -1163.503
where: short stacking energy: -537.987
Base-Backbone interact. energy: -2.422
local terms energy: -548.469531
where:
bonds (distance) C4'-P energy: -97.182
bonds (distance) P-C4' energy: -107.495
flat angles C4'-P-C4' energy: -113.081
flat angles P-C4'-P energy: -67.722
tors. eta vs tors. theta energy: -162.989
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: 8
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1625.069701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.069701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.621591 (E_RNA)
where:
Base-Base interactions energy: -1106.693
where: short stacking energy: -483.276
Base-Backbone interact. energy: -4.017
local terms energy: -514.912258
where:
bonds (distance) C4'-P energy: -92.451
bonds (distance) P-C4' energy: -90.711
flat angles C4'-P-C4' energy: -108.483
flat angles P-C4'-P energy: -75.067
tors. eta vs tors. theta energy: -148.201
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: 3, replica: 10
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1532.022848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.022848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.729771 (E_RNA)
where:
Base-Base interactions energy: -1028.614
where: short stacking energy: -451.597
Base-Backbone interact. energy: -2.356
local terms energy: -501.760233
where:
bonds (distance) C4'-P energy: -103.899
bonds (distance) P-C4' energy: -90.050
flat angles C4'-P-C4' energy: -106.282
flat angles P-C4'-P energy: -63.853
tors. eta vs tors. theta energy: -137.676
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: 4, replica: 4
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1395.661576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.661576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.947035 (E_RNA)
where:
Base-Base interactions energy: -936.438
where: short stacking energy: -411.662
Base-Backbone interact. energy: -1.216
local terms energy: -459.293145
where:
bonds (distance) C4'-P energy: -94.106
bonds (distance) P-C4' energy: -84.444
flat angles C4'-P-C4' energy: -93.430
flat angles P-C4'-P energy: -71.364
tors. eta vs tors. theta energy: -115.949
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: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1385.784328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.784328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.733628 (E_RNA)
where:
Base-Base interactions energy: -950.006
where: short stacking energy: -403.119
Base-Backbone interact. energy: -0.151
local terms energy: -436.576802
where:
bonds (distance) C4'-P energy: -80.343
bonds (distance) P-C4' energy: -94.305
flat angles C4'-P-C4' energy: -82.641
flat angles P-C4'-P energy: -59.691
tors. eta vs tors. theta energy: -119.596
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: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1310.434724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.434724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.265345 (E_RNA)
where:
Base-Base interactions energy: -872.247
where: short stacking energy: -390.493
Base-Backbone interact. energy: -0.066
local terms energy: -439.952392
where:
bonds (distance) C4'-P energy: -77.048
bonds (distance) P-C4' energy: -82.693
flat angles C4'-P-C4' energy: -94.546
flat angles P-C4'-P energy: -68.466
tors. eta vs tors. theta energy: -117.200
Dist. restrs. and SS energy: 1.831 (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: 5
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -1134.950664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.950664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.487107 (E_RNA)
where:
Base-Base interactions energy: -746.955
where: short stacking energy: -314.132
Base-Backbone interact. energy: -0.246
local terms energy: -389.286801
where:
bonds (distance) C4'-P energy: -79.284
bonds (distance) P-C4' energy: -79.929
flat angles C4'-P-C4' energy: -86.683
flat angles P-C4'-P energy: -65.765
tors. eta vs tors. theta energy: -77.626
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: 8, replica: 2
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -1105.501390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.501390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.526452 (E_RNA)
where:
Base-Base interactions energy: -719.166
where: short stacking energy: -311.312
Base-Backbone interact. energy: 2.903
local terms energy: -391.262879
where:
bonds (distance) C4'-P energy: -69.327
bonds (distance) P-C4' energy: -95.950
flat angles C4'-P-C4' energy: -83.857
flat angles P-C4'-P energy: -54.425
tors. eta vs tors. theta energy: -87.704
Dist. restrs. and SS energy: 2.025 (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: 7
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -1095.798280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.798280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.885711 (E_RNA)
where:
Base-Base interactions energy: -713.782
where: short stacking energy: -294.734
Base-Backbone interact. energy: 0.022
local terms energy: -383.125269
where:
bonds (distance) C4'-P energy: -81.309
bonds (distance) P-C4' energy: -95.870
flat angles C4'-P-C4' energy: -74.157
flat angles P-C4'-P energy: -62.003
tors. eta vs tors. theta energy: -69.786
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: 6
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -1102.480959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.480959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.885436 (E_RNA)
where:
Base-Base interactions energy: -755.239
where: short stacking energy: -305.067
Base-Backbone interact. energy: 1.099
local terms energy: -349.744933
where:
bonds (distance) C4'-P energy: -72.640
bonds (distance) P-C4' energy: -64.125
flat angles C4'-P-C4' energy: -76.451
flat angles P-C4'-P energy: -54.256
tors. eta vs tors. theta energy: -82.273
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: 1, replica: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1705.727792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.727792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.464074 (E_RNA)
where:
Base-Base interactions energy: -1150.325
where: short stacking energy: -511.256
Base-Backbone interact. energy: -2.096
local terms energy: -554.042951
where:
bonds (distance) C4'-P energy: -101.878
bonds (distance) P-C4' energy: -98.757
flat angles C4'-P-C4' energy: -121.687
flat angles P-C4'-P energy: -73.519
tors. eta vs tors. theta energy: -158.201
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: 8
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1607.588235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.588235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.297487 (E_RNA)
where:
Base-Base interactions energy: -1092.316
where: short stacking energy: -484.697
Base-Backbone interact. energy: -1.720
local terms energy: -516.261285
where:
bonds (distance) C4'-P energy: -95.137
bonds (distance) P-C4' energy: -92.457
flat angles C4'-P-C4' energy: -102.757
flat angles P-C4'-P energy: -70.357
tors. eta vs tors. theta energy: -155.553
Dist. restrs. and SS energy: 2.709 (S_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: 69
Temperature: 1.000000
Total energy: -1526.545375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.545375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.844203 (E_RNA)
where:
Base-Base interactions energy: -1020.434
where: short stacking energy: -456.505
Base-Backbone interact. energy: 0.017
local terms energy: -506.427312
where:
bonds (distance) C4'-P energy: -92.127
bonds (distance) P-C4' energy: -94.320
flat angles C4'-P-C4' energy: -105.871
flat angles P-C4'-P energy: -79.762
tors. eta vs tors. theta energy: -134.349
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: 4
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1444.639824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.639824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.278420 (E_RNA)
where:
Base-Base interactions energy: -985.646
where: short stacking energy: -426.774
Base-Backbone interact. energy: -1.647
local terms energy: -457.984706
where:
bonds (distance) C4'-P energy: -79.869
bonds (distance) P-C4' energy: -89.963
flat angles C4'-P-C4' energy: -103.703
flat angles P-C4'-P energy: -67.217
tors. eta vs tors. theta energy: -117.233
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: 5, replica: 1
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1408.154823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.154823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.619131 (E_RNA)
where:
Base-Base interactions energy: -947.198
where: short stacking energy: -397.896
Base-Backbone interact. energy: -4.553
local terms energy: -457.867579
where:
bonds (distance) C4'-P energy: -82.342
bonds (distance) P-C4' energy: -95.100
flat angles C4'-P-C4' energy: -96.933
flat angles P-C4'-P energy: -55.496
tors. eta vs tors. theta energy: -127.997
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: 3
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -1289.627151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.627151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.669686 (E_RNA)
where:
Base-Base interactions energy: -842.861
where: short stacking energy: -387.493
Base-Backbone interact. energy: -1.436
local terms energy: -447.372457
where:
bonds (distance) C4'-P energy: -87.996
bonds (distance) P-C4' energy: -87.945
flat angles C4'-P-C4' energy: -108.421
flat angles P-C4'-P energy: -50.536
tors. eta vs tors. theta energy: -112.475
Dist. restrs. and SS energy: 2.043 (S_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: 69
Temperature: 1.200000
Total energy: -1114.859503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.859503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.785427 (E_RNA)
where:
Base-Base interactions energy: -744.842
where: short stacking energy: -355.338
Base-Backbone interact. energy: -1.108
local terms energy: -369.836314
where:
bonds (distance) C4'-P energy: -74.849
bonds (distance) P-C4' energy: -65.573
flat angles C4'-P-C4' energy: -87.172
flat angles P-C4'-P energy: -53.344
tors. eta vs tors. theta energy: -88.898
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: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -1167.851983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.851983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.876716 (E_RNA)
where:
Base-Base interactions energy: -778.264
where: short stacking energy: -335.158
Base-Backbone interact. energy: -0.588
local terms energy: -391.024539
where:
bonds (distance) C4'-P energy: -74.531
bonds (distance) P-C4' energy: -89.912
flat angles C4'-P-C4' energy: -85.457
flat angles P-C4'-P energy: -54.386
tors. eta vs tors. theta energy: -86.740
Dist. restrs. and SS energy: 2.025 (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: 2
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -1097.297161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.297161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.578830 (E_RNA)
where:
Base-Base interactions energy: -733.641
where: short stacking energy: -311.248
Base-Backbone interact. energy: -0.820
local terms energy: -364.118187
where:
bonds (distance) C4'-P energy: -82.880
bonds (distance) P-C4' energy: -78.432
flat angles C4'-P-C4' energy: -83.063
flat angles P-C4'-P energy: -44.525
tors. eta vs tors. theta energy: -75.218
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: 10, replica: 6
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -1104.723242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.723242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.348455 (E_RNA)
where:
Base-Base interactions energy: -741.281
where: short stacking energy: -299.986
Base-Backbone interact. energy: -1.329
local terms energy: -363.738620
where:
bonds (distance) C4'-P energy: -75.694
bonds (distance) P-C4' energy: -80.687
flat angles C4'-P-C4' energy: -79.489
flat angles P-C4'-P energy: -49.481
tors. eta vs tors. theta energy: -78.387
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: 9
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1711.179339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.179339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.157198 (E_RNA)
where:
Base-Base interactions energy: -1162.241
where: short stacking energy: -503.043
Base-Backbone interact. energy: 1.004
local terms energy: -550.920082
where:
bonds (distance) C4'-P energy: -105.743
bonds (distance) P-C4' energy: -105.813
flat angles C4'-P-C4' energy: -107.706
flat angles P-C4'-P energy: -74.663
tors. eta vs tors. theta energy: -156.995
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: 70
Temperature: 0.950000
Total energy: -1600.727671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.727671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.869627 (E_RNA)
where:
Base-Base interactions energy: -1080.809
where: short stacking energy: -451.140
Base-Backbone interact. energy: -0.115
local terms energy: -520.945655
where:
bonds (distance) C4'-P energy: -95.222
bonds (distance) P-C4' energy: -100.806
flat angles C4'-P-C4' energy: -102.949
flat angles P-C4'-P energy: -76.854
tors. eta vs tors. theta energy: -145.114
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: 3, replica: 10
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1527.784443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.784443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.077138 (E_RNA)
where:
Base-Base interactions energy: -1019.622
where: short stacking energy: -467.972
Base-Backbone interact. energy: -1.929
local terms energy: -507.525460
where:
bonds (distance) C4'-P energy: -85.053
bonds (distance) P-C4' energy: -101.410
flat angles C4'-P-C4' energy: -112.612
flat angles P-C4'-P energy: -69.041
tors. eta vs tors. theta energy: -139.410
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: 4, replica: 4
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1468.129706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.129706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.808395 (E_RNA)
where:
Base-Base interactions energy: -1006.182
where: short stacking energy: -433.320
Base-Backbone interact. energy: -2.341
local terms energy: -461.285573
where:
bonds (distance) C4'-P energy: -84.286
bonds (distance) P-C4' energy: -81.600
flat angles C4'-P-C4' energy: -100.899
flat angles P-C4'-P energy: -58.957
tors. eta vs tors. theta energy: -135.544
Dist. restrs. and SS energy: 1.679 (S_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: 70
Temperature: 1.100000
Total energy: -1385.891758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.891758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.846568 (E_RNA)
where:
Base-Base interactions energy: -947.028
where: short stacking energy: -412.359
Base-Backbone interact. energy: -2.446
local terms energy: -437.372892
where:
bonds (distance) C4'-P energy: -93.626
bonds (distance) P-C4' energy: -76.800
flat angles C4'-P-C4' energy: -96.765
flat angles P-C4'-P energy: -54.984
tors. eta vs tors. theta energy: -115.197
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: 6, replica: 3
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -1291.017762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.017762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.032865 (E_RNA)
where:
Base-Base interactions energy: -839.548
where: short stacking energy: -349.724
Base-Backbone interact. energy: -1.266
local terms energy: -452.218856
where:
bonds (distance) C4'-P energy: -86.992
bonds (distance) P-C4' energy: -92.550
flat angles C4'-P-C4' energy: -89.400
flat angles P-C4'-P energy: -80.113
tors. eta vs tors. theta energy: -103.164
Dist. restrs. and SS energy: 2.015 (S_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: -1149.442777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.442777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.406204 (E_RNA)
where:
Base-Base interactions energy: -755.126
where: short stacking energy: -329.722
Base-Backbone interact. energy: -2.283
local terms energy: -393.997290
where:
bonds (distance) C4'-P energy: -62.045
bonds (distance) P-C4' energy: -83.407
flat angles C4'-P-C4' energy: -80.890
flat angles P-C4'-P energy: -67.076
tors. eta vs tors. theta energy: -100.579
Dist. restrs. and SS energy: 1.963 (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: 5
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -1114.099074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.099074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.478735 (E_RNA)
where:
Base-Base interactions energy: -752.281
where: short stacking energy: -300.088
Base-Backbone interact. energy: 0.647
local terms energy: -363.845146
where:
bonds (distance) C4'-P energy: -74.876
bonds (distance) P-C4' energy: -70.899
flat angles C4'-P-C4' energy: -98.629
flat angles P-C4'-P energy: -50.578
tors. eta vs tors. theta energy: -68.863
Dist. restrs. and SS energy: 1.380 (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: 6
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -1108.222085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.222085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.911751 (E_RNA)
where:
Base-Base interactions energy: -728.394
where: short stacking energy: -307.830
Base-Backbone interact. energy: -2.391
local terms energy: -379.127156
where:
bonds (distance) C4'-P energy: -69.260
bonds (distance) P-C4' energy: -66.448
flat angles C4'-P-C4' energy: -98.482
flat angles P-C4'-P energy: -60.015
tors. eta vs tors. theta energy: -84.922
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: 10, replica: 2
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -1071.995874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.995874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.943352 (E_RNA)
where:
Base-Base interactions energy: -715.287
where: short stacking energy: -319.732
Base-Backbone interact. energy: 0.541
local terms energy: -359.197327
where:
bonds (distance) C4'-P energy: -75.973
bonds (distance) P-C4' energy: -75.372
flat angles C4'-P-C4' energy: -86.608
flat angles P-C4'-P energy: -53.020
tors. eta vs tors. theta energy: -68.224
Dist. restrs. and SS energy: 1.947 (S_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: 71
Temperature: 0.900000
Total energy: -1703.365788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.365788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.402417 (E_RNA)
where:
Base-Base interactions energy: -1151.300
where: short stacking energy: -524.366
Base-Backbone interact. energy: -0.993
local terms energy: -552.109231
where:
bonds (distance) C4'-P energy: -95.072
bonds (distance) P-C4' energy: -104.550
flat angles C4'-P-C4' energy: -114.355
flat angles P-C4'-P energy: -82.223
tors. eta vs tors. theta energy: -155.909
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: 2, replica: 8
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1644.805260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.805260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.682129 (E_RNA)
where:
Base-Base interactions energy: -1116.375
where: short stacking energy: -485.469
Base-Backbone interact. energy: -1.662
local terms energy: -527.645138
where:
bonds (distance) C4'-P energy: -92.210
bonds (distance) P-C4' energy: -92.909
flat angles C4'-P-C4' energy: -108.072
flat angles P-C4'-P energy: -80.629
tors. eta vs tors. theta energy: -153.825
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: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1508.283537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.283537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.504902 (E_RNA)
where:
Base-Base interactions energy: -1028.386
where: short stacking energy: -441.323
Base-Backbone interact. energy: -1.023
local terms energy: -480.095658
where:
bonds (distance) C4'-P energy: -95.062
bonds (distance) P-C4' energy: -93.434
flat angles C4'-P-C4' energy: -97.860
flat angles P-C4'-P energy: -63.121
tors. eta vs tors. theta energy: -130.618
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: 4, replica: 4
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1446.487304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.487304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.301242 (E_RNA)
where:
Base-Base interactions energy: -977.976
where: short stacking energy: -409.921
Base-Backbone interact. energy: -0.562
local terms energy: -470.763694
where:
bonds (distance) C4'-P energy: -95.282
bonds (distance) P-C4' energy: -86.237
flat angles C4'-P-C4' energy: -95.103
flat angles P-C4'-P energy: -64.932
tors. eta vs tors. theta energy: -129.209
Dist. restrs. and SS energy: 2.814 (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: 1
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1368.903442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.903442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.098640 (E_RNA)
where:
Base-Base interactions energy: -943.797
where: short stacking energy: -411.573
Base-Backbone interact. energy: 0.963
local terms energy: -427.264747
where:
bonds (distance) C4'-P energy: -88.055
bonds (distance) P-C4' energy: -66.175
flat angles C4'-P-C4' energy: -105.901
flat angles P-C4'-P energy: -55.692
tors. eta vs tors. theta energy: -111.443
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: 3
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -1292.993586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.993586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.607519 (E_RNA)
where:
Base-Base interactions energy: -868.789
where: short stacking energy: -361.139
Base-Backbone interact. energy: 0.616
local terms energy: -425.434203
where:
bonds (distance) C4'-P energy: -93.409
bonds (distance) P-C4' energy: -73.475
flat angles C4'-P-C4' energy: -86.715
flat angles P-C4'-P energy: -73.601
tors. eta vs tors. theta energy: -98.234
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: 7
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -1165.300042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.300042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.580594 (E_RNA)
where:
Base-Base interactions energy: -770.350
where: short stacking energy: -352.081
Base-Backbone interact. energy: -0.464
local terms energy: -395.766909
where:
bonds (distance) C4'-P energy: -77.156
bonds (distance) P-C4' energy: -89.762
flat angles C4'-P-C4' energy: -89.276
flat angles P-C4'-P energy: -51.411
tors. eta vs tors. theta energy: -88.162
Dist. restrs. and SS energy: 1.281 (S_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: 71
Temperature: 1.250000
Total energy: -1168.162647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.162647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.299753 (E_RNA)
where:
Base-Base interactions energy: -755.180
where: short stacking energy: -335.702
Base-Backbone interact. energy: 1.682
local terms energy: -415.801526
where:
bonds (distance) C4'-P energy: -93.417
bonds (distance) P-C4' energy: -84.130
flat angles C4'-P-C4' energy: -92.053
flat angles P-C4'-P energy: -56.684
tors. eta vs tors. theta energy: -89.517
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: 9, replica: 6
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -1137.745141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.745141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.254097 (E_RNA)
where:
Base-Base interactions energy: -791.005
where: short stacking energy: -325.165
Base-Backbone interact. energy: -2.973
local terms energy: -344.276046
where:
bonds (distance) C4'-P energy: -73.844
bonds (distance) P-C4' energy: -65.690
flat angles C4'-P-C4' energy: -81.280
flat angles P-C4'-P energy: -39.585
tors. eta vs tors. theta energy: -83.878
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: 10, replica: 2
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -1074.062273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.062273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.793901 (E_RNA)
where:
Base-Base interactions energy: -716.489
where: short stacking energy: -313.475
Base-Backbone interact. energy: -0.602
local terms energy: -358.702938
where:
bonds (distance) C4'-P energy: -62.660
bonds (distance) P-C4' energy: -70.095
flat angles C4'-P-C4' energy: -86.551
flat angles P-C4'-P energy: -59.087
tors. eta vs tors. theta energy: -80.310
Dist. restrs. and SS energy: 1.732 (S_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: 72
Temperature: 0.900000
Total energy: -1733.997091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1733.997091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.925615 (E_RNA)
where:
Base-Base interactions energy: -1165.713
where: short stacking energy: -528.726
Base-Backbone interact. energy: -2.039
local terms energy: -568.174351
where:
bonds (distance) C4'-P energy: -99.738
bonds (distance) P-C4' energy: -98.223
flat angles C4'-P-C4' energy: -119.529
flat angles P-C4'-P energy: -84.920
tors. eta vs tors. theta energy: -165.764
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: 2, replica: 8
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1630.491495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.491495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.226394 (E_RNA)
where:
Base-Base interactions energy: -1097.861
where: short stacking energy: -494.760
Base-Backbone interact. energy: -2.479
local terms energy: -530.885842
where:
bonds (distance) C4'-P energy: -95.299
bonds (distance) P-C4' energy: -93.179
flat angles C4'-P-C4' energy: -118.149
flat angles P-C4'-P energy: -78.496
tors. eta vs tors. theta energy: -145.764
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: 3, replica: 10
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1553.462952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.462952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.972230 (E_RNA)
where:
Base-Base interactions energy: -1041.547
where: short stacking energy: -450.501
Base-Backbone interact. energy: -0.139
local terms energy: -513.285699
where:
bonds (distance) C4'-P energy: -91.169
bonds (distance) P-C4' energy: -99.012
flat angles C4'-P-C4' energy: -101.346
flat angles P-C4'-P energy: -81.232
tors. eta vs tors. theta energy: -140.526
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: 4, replica: 4
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1438.686857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.686857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.392705 (E_RNA)
where:
Base-Base interactions energy: -977.229
where: short stacking energy: -417.912
Base-Backbone interact. energy: -0.662
local terms energy: -461.502079
where:
bonds (distance) C4'-P energy: -90.845
bonds (distance) P-C4' energy: -86.066
flat angles C4'-P-C4' energy: -94.439
flat angles P-C4'-P energy: -64.290
tors. eta vs tors. theta energy: -125.862
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: 5, replica: 1
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1391.008332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.008332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.937775 (E_RNA)
where:
Base-Base interactions energy: -944.507
where: short stacking energy: -404.335
Base-Backbone interact. energy: -2.115
local terms energy: -445.315608
where:
bonds (distance) C4'-P energy: -93.013
bonds (distance) P-C4' energy: -83.645
flat angles C4'-P-C4' energy: -92.332
flat angles P-C4'-P energy: -57.693
tors. eta vs tors. theta energy: -118.632
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: 6, replica: 3
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -1315.658532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.658532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.567997 (E_RNA)
where:
Base-Base interactions energy: -886.759
where: short stacking energy: -360.587
Base-Backbone interact. energy: -0.908
local terms energy: -429.901814
where:
bonds (distance) C4'-P energy: -69.576
bonds (distance) P-C4' energy: -99.284
flat angles C4'-P-C4' energy: -101.626
flat angles P-C4'-P energy: -62.388
tors. eta vs tors. theta energy: -97.027
Dist. restrs. and SS energy: 1.909 (S_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: 72
Temperature: 1.200000
Total energy: -1238.692008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.692008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.621140 (E_RNA)
where:
Base-Base interactions energy: -831.226
where: short stacking energy: -348.689
Base-Backbone interact. energy: -1.246
local terms energy: -407.149344
where:
bonds (distance) C4'-P energy: -82.584
bonds (distance) P-C4' energy: -96.411
flat angles C4'-P-C4' energy: -81.613
flat angles P-C4'-P energy: -46.092
tors. eta vs tors. theta energy: -100.449
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: 8, replica: 7
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -1127.358926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.358926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.947829 (E_RNA)
where:
Base-Base interactions energy: -754.418
where: short stacking energy: -341.806
Base-Backbone interact. energy: 0.486
local terms energy: -375.015402
where:
bonds (distance) C4'-P energy: -58.189
bonds (distance) P-C4' energy: -69.960
flat angles C4'-P-C4' energy: -98.728
flat angles P-C4'-P energy: -61.879
tors. eta vs tors. theta energy: -86.260
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: 9, replica: 6
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -1157.086540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.086540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.010600 (E_RNA)
where:
Base-Base interactions energy: -758.786
where: short stacking energy: -309.208
Base-Backbone interact. energy: -3.182
local terms energy: -397.042250
where:
bonds (distance) C4'-P energy: -75.734
bonds (distance) P-C4' energy: -97.246
flat angles C4'-P-C4' energy: -101.687
flat angles P-C4'-P energy: -43.885
tors. eta vs tors. theta energy: -78.490
Dist. restrs. and SS energy: 1.924 (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: 2
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -1066.048862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.048862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.578201 (E_RNA)
where:
Base-Base interactions energy: -696.770
where: short stacking energy: -298.724
Base-Backbone interact. energy: 1.369
local terms energy: -372.177343
where:
bonds (distance) C4'-P energy: -71.034
bonds (distance) P-C4' energy: -90.246
flat angles C4'-P-C4' energy: -94.022
flat angles P-C4'-P energy: -41.323
tors. eta vs tors. theta energy: -75.552
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: 1, replica: 9
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1701.591154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.591154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.747929 (E_RNA)
where:
Base-Base interactions energy: -1152.639
where: short stacking energy: -499.565
Base-Backbone interact. energy: 1.977
local terms energy: -552.085519
where:
bonds (distance) C4'-P energy: -103.255
bonds (distance) P-C4' energy: -99.635
flat angles C4'-P-C4' energy: -119.300
flat angles P-C4'-P energy: -65.648
tors. eta vs tors. theta energy: -164.247
Dist. restrs. and SS energy: 1.157 (S_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: 73
Temperature: 0.950000
Total energy: -1625.871785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.871785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.766826 (E_RNA)
where:
Base-Base interactions energy: -1110.389
where: short stacking energy: -486.403
Base-Backbone interact. energy: 0.115
local terms energy: -516.492966
where:
bonds (distance) C4'-P energy: -96.887
bonds (distance) P-C4' energy: -104.346
flat angles C4'-P-C4' energy: -106.609
flat angles P-C4'-P energy: -61.676
tors. eta vs tors. theta energy: -146.975
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: 3, replica: 10
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1526.910030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.910030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.337519 (E_RNA)
where:
Base-Base interactions energy: -1013.007
where: short stacking energy: -446.613
Base-Backbone interact. energy: -1.541
local terms energy: -512.789272
where:
bonds (distance) C4'-P energy: -94.549
bonds (distance) P-C4' energy: -103.102
flat angles C4'-P-C4' energy: -110.294
flat angles P-C4'-P energy: -64.029
tors. eta vs tors. theta energy: -140.815
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: 4, replica: 4
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1419.903776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.903776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.096633 (E_RNA)
where:
Base-Base interactions energy: -952.765
where: short stacking energy: -411.750
Base-Backbone interact. energy: -1.103
local terms energy: -467.228725
where:
bonds (distance) C4'-P energy: -80.859
bonds (distance) P-C4' energy: -98.119
flat angles C4'-P-C4' energy: -95.923
flat angles P-C4'-P energy: -69.389
tors. eta vs tors. theta energy: -122.938
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: 1
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1372.009029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.009029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.329113 (E_RNA)
where:
Base-Base interactions energy: -910.615
where: short stacking energy: -397.220
Base-Backbone interact. energy: 2.097
local terms energy: -465.810603
where:
bonds (distance) C4'-P energy: -97.920
bonds (distance) P-C4' energy: -90.219
flat angles C4'-P-C4' energy: -92.068
flat angles P-C4'-P energy: -62.647
tors. eta vs tors. theta energy: -122.956
Dist. restrs. and SS energy: 2.320 (S_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: 73
Temperature: 1.150000
Total energy: -1272.147228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.147228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.526396 (E_RNA)
where:
Base-Base interactions energy: -862.364
where: short stacking energy: -368.789
Base-Backbone interact. energy: -0.293
local terms energy: -409.868603
where:
bonds (distance) C4'-P energy: -78.673
bonds (distance) P-C4' energy: -82.398
flat angles C4'-P-C4' energy: -95.875
flat angles P-C4'-P energy: -53.101
tors. eta vs tors. theta energy: -99.821
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: 7, replica: 5
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -1242.378305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.378305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.300202 (E_RNA)
where:
Base-Base interactions energy: -849.627
where: short stacking energy: -373.860
Base-Backbone interact. energy: 1.806
local terms energy: -395.479076
where:
bonds (distance) C4'-P energy: -86.778
bonds (distance) P-C4' energy: -79.113
flat angles C4'-P-C4' energy: -89.754
flat angles P-C4'-P energy: -44.512
tors. eta vs tors. theta energy: -95.322
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: 8, replica: 6
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -1213.562776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.562776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.726932 (E_RNA)
where:
Base-Base interactions energy: -796.964
where: short stacking energy: -330.920
Base-Backbone interact. energy: -0.465
local terms energy: -419.297889
where:
bonds (distance) C4'-P energy: -81.961
bonds (distance) P-C4' energy: -90.777
flat angles C4'-P-C4' energy: -86.035
flat angles P-C4'-P energy: -65.181
tors. eta vs tors. theta energy: -95.345
Dist. restrs. and SS energy: 3.164 (S_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: 73
Temperature: 1.300000
Total energy: -1074.069504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.069504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.938195 (E_RNA)
where:
Base-Base interactions energy: -720.313
where: short stacking energy: -313.761
Base-Backbone interact. energy: 0.178
local terms energy: -355.802555
where:
bonds (distance) C4'-P energy: -70.473
bonds (distance) P-C4' energy: -71.680
flat angles C4'-P-C4' energy: -85.293
flat angles P-C4'-P energy: -42.505
tors. eta vs tors. theta energy: -85.851
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: 10, replica: 2
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -1070.307480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.307480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.727335 (E_RNA)
where:
Base-Base interactions energy: -705.218
where: short stacking energy: -304.195
Base-Backbone interact. energy: -1.605
local terms energy: -364.904505
where:
bonds (distance) C4'-P energy: -80.085
bonds (distance) P-C4' energy: -82.339
flat angles C4'-P-C4' energy: -80.468
flat angles P-C4'-P energy: -42.137
tors. eta vs tors. theta energy: -79.876
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: 1, replica: 9
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1688.872356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.872356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.677534 (E_RNA)
where:
Base-Base interactions energy: -1165.337
where: short stacking energy: -505.240
Base-Backbone interact. energy: -1.272
local terms energy: -523.068644
where:
bonds (distance) C4'-P energy: -94.554
bonds (distance) P-C4' energy: -90.460
flat angles C4'-P-C4' energy: -113.309
flat angles P-C4'-P energy: -71.891
tors. eta vs tors. theta energy: -152.856
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: 2, replica: 8
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1641.999391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.999391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.037501 (E_RNA)
where:
Base-Base interactions energy: -1124.917
where: short stacking energy: -473.667
Base-Backbone interact. energy: 1.951
local terms energy: -521.070890
where:
bonds (distance) C4'-P energy: -92.422
bonds (distance) P-C4' energy: -99.974
flat angles C4'-P-C4' energy: -113.651
flat angles P-C4'-P energy: -67.346
tors. eta vs tors. theta energy: -147.678
Dist. restrs. and SS energy: 2.038 (S_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: 74
Temperature: 1.000000
Total energy: -1552.488688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.488688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.356370 (E_RNA)
where:
Base-Base interactions energy: -1042.336
where: short stacking energy: -456.037
Base-Backbone interact. energy: -0.178
local terms energy: -510.842481
where:
bonds (distance) C4'-P energy: -101.087
bonds (distance) P-C4' energy: -91.958
flat angles C4'-P-C4' energy: -110.789
flat angles P-C4'-P energy: -71.867
tors. eta vs tors. theta energy: -135.142
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: 4
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1449.228410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.228410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.229871 (E_RNA)
where:
Base-Base interactions energy: -991.371
where: short stacking energy: -433.490
Base-Backbone interact. energy: -0.760
local terms energy: -458.098464
where:
bonds (distance) C4'-P energy: -79.308
bonds (distance) P-C4' energy: -91.905
flat angles C4'-P-C4' energy: -99.541
flat angles P-C4'-P energy: -66.125
tors. eta vs tors. theta energy: -121.220
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: 5, replica: 1
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1357.738689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.738689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.729881 (E_RNA)
where:
Base-Base interactions energy: -901.558
where: short stacking energy: -379.942
Base-Backbone interact. energy: -1.567
local terms energy: -455.604184
where:
bonds (distance) C4'-P energy: -92.234
bonds (distance) P-C4' energy: -86.894
flat angles C4'-P-C4' energy: -95.278
flat angles P-C4'-P energy: -67.076
tors. eta vs tors. theta energy: -114.123
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: 3
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -1262.748895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.748895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.930271 (E_RNA)
where:
Base-Base interactions energy: -819.493
where: short stacking energy: -376.313
Base-Backbone interact. energy: 3.770
local terms energy: -448.207912
where:
bonds (distance) C4'-P energy: -91.440
bonds (distance) P-C4' energy: -96.946
flat angles C4'-P-C4' energy: -96.608
flat angles P-C4'-P energy: -61.833
tors. eta vs tors. theta energy: -101.381
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: 74
Temperature: 1.200000
Total energy: -1247.477417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.477417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.086510 (E_RNA)
where:
Base-Base interactions energy: -825.587
where: short stacking energy: -338.511
Base-Backbone interact. energy: -0.288
local terms energy: -423.211564
where:
bonds (distance) C4'-P energy: -87.944
bonds (distance) P-C4' energy: -82.927
flat angles C4'-P-C4' energy: -101.523
flat angles P-C4'-P energy: -57.320
tors. eta vs tors. theta energy: -93.499
Dist. restrs. and SS energy: 1.609 (S_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: 74
Temperature: 1.250000
Total energy: -1204.677849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.677849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.589778 (E_RNA)
where:
Base-Base interactions energy: -797.276
where: short stacking energy: -329.927
Base-Backbone interact. energy: 1.004
local terms energy: -410.317680
where:
bonds (distance) C4'-P energy: -78.170
bonds (distance) P-C4' energy: -89.218
flat angles C4'-P-C4' energy: -92.560
flat angles P-C4'-P energy: -62.395
tors. eta vs tors. theta energy: -87.975
Dist. restrs. and SS energy: 1.912 (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: 2
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -1111.097009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.097009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.334401 (E_RNA)
where:
Base-Base interactions energy: -746.200
where: short stacking energy: -314.087
Base-Backbone interact. energy: -0.622
local terms energy: -365.511858
where:
bonds (distance) C4'-P energy: -82.717
bonds (distance) P-C4' energy: -67.726
flat angles C4'-P-C4' energy: -77.427
flat angles P-C4'-P energy: -48.987
tors. eta vs tors. theta energy: -88.654
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: 10, replica: 7
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -1073.801338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.801338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.060017 (E_RNA)
where:
Base-Base interactions energy: -701.685
where: short stacking energy: -308.419
Base-Backbone interact. energy: -1.489
local terms energy: -371.885946
where:
bonds (distance) C4'-P energy: -75.257
bonds (distance) P-C4' energy: -84.149
flat angles C4'-P-C4' energy: -85.141
flat angles P-C4'-P energy: -56.770
tors. eta vs tors. theta energy: -70.568
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: 9
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1694.787807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.787807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.369994 (E_RNA)
where:
Base-Base interactions energy: -1163.725
where: short stacking energy: -527.375
Base-Backbone interact. energy: -0.954
local terms energy: -530.690709
where:
bonds (distance) C4'-P energy: -103.440
bonds (distance) P-C4' energy: -83.771
flat angles C4'-P-C4' energy: -108.863
flat angles P-C4'-P energy: -75.787
tors. eta vs tors. theta energy: -158.830
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: 2, replica: 8
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1653.132890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.132890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.882639 (E_RNA)
where:
Base-Base interactions energy: -1137.987
where: short stacking energy: -483.310
Base-Backbone interact. energy: -1.414
local terms energy: -514.481246
where:
bonds (distance) C4'-P energy: -97.567
bonds (distance) P-C4' energy: -98.026
flat angles C4'-P-C4' energy: -100.941
flat angles P-C4'-P energy: -73.142
tors. eta vs tors. theta energy: -144.805
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: 3, replica: 10
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1509.205195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.205195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.930663 (E_RNA)
where:
Base-Base interactions energy: -994.592
where: short stacking energy: -434.930
Base-Backbone interact. energy: -1.781
local terms energy: -513.557937
where:
bonds (distance) C4'-P energy: -105.461
bonds (distance) P-C4' energy: -100.711
flat angles C4'-P-C4' energy: -107.393
flat angles P-C4'-P energy: -69.407
tors. eta vs tors. theta energy: -130.585
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: 4
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1446.027058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.027058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.613491 (E_RNA)
where:
Base-Base interactions energy: -985.021
where: short stacking energy: -414.965
Base-Backbone interact. energy: -3.100
local terms energy: -458.491974
where:
bonds (distance) C4'-P energy: -82.460
bonds (distance) P-C4' energy: -87.537
flat angles C4'-P-C4' energy: -105.735
flat angles P-C4'-P energy: -64.839
tors. eta vs tors. theta energy: -117.922
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: 5, replica: 1
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1365.655005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.655005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.350742 (E_RNA)
where:
Base-Base interactions energy: -893.648
where: short stacking energy: -388.902
Base-Backbone interact. energy: -1.332
local terms energy: -472.370920
where:
bonds (distance) C4'-P energy: -87.689
bonds (distance) P-C4' energy: -105.705
flat angles C4'-P-C4' energy: -94.664
flat angles P-C4'-P energy: -65.135
tors. eta vs tors. theta energy: -119.177
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: 6, replica: 3
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -1252.767343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.767343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.929403 (E_RNA)
where:
Base-Base interactions energy: -850.825
where: short stacking energy: -362.334
Base-Backbone interact. energy: 1.609
local terms energy: -404.713510
where:
bonds (distance) C4'-P energy: -76.274
bonds (distance) P-C4' energy: -88.358
flat angles C4'-P-C4' energy: -81.562
flat angles P-C4'-P energy: -67.584
tors. eta vs tors. theta energy: -90.936
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: 6
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -1251.593439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.593439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.915724 (E_RNA)
where:
Base-Base interactions energy: -821.252
where: short stacking energy: -357.662
Base-Backbone interact. energy: -1.979
local terms energy: -431.684557
where:
bonds (distance) C4'-P energy: -82.307
bonds (distance) P-C4' energy: -96.338
flat angles C4'-P-C4' energy: -88.121
flat angles P-C4'-P energy: -56.257
tors. eta vs tors. theta energy: -108.662
Dist. restrs. and SS energy: 3.322 (S_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: 75
Temperature: 1.250000
Total energy: -1135.057167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.057167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.557380 (E_RNA)
where:
Base-Base interactions energy: -744.318
where: short stacking energy: -335.100
Base-Backbone interact. energy: -0.547
local terms energy: -391.692399
where:
bonds (distance) C4'-P energy: -72.280
bonds (distance) P-C4' energy: -77.937
flat angles C4'-P-C4' energy: -93.178
flat angles P-C4'-P energy: -68.363
tors. eta vs tors. theta energy: -79.934
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: 9, replica: 5
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -1128.734299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.734299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.927009 (E_RNA)
where:
Base-Base interactions energy: -761.492
where: short stacking energy: -303.875
Base-Backbone interact. energy: 0.933
local terms energy: -370.368391
where:
bonds (distance) C4'-P energy: -79.314
bonds (distance) P-C4' energy: -73.592
flat angles C4'-P-C4' energy: -82.297
flat angles P-C4'-P energy: -60.757
tors. eta vs tors. theta energy: -74.410
Dist. restrs. and SS energy: 2.193 (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: 7
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -1063.668857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.668857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.249309 (E_RNA)
where:
Base-Base interactions energy: -672.462
where: short stacking energy: -290.178
Base-Backbone interact. energy: -0.408
local terms energy: -392.379587
where:
bonds (distance) C4'-P energy: -93.045
bonds (distance) P-C4' energy: -83.583
flat angles C4'-P-C4' energy: -85.808
flat angles P-C4'-P energy: -53.141
tors. eta vs tors. theta energy: -76.802
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: 1, replica: 9
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1698.712769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.712769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.587732 (E_RNA)
where:
Base-Base interactions energy: -1162.698
where: short stacking energy: -503.780
Base-Backbone interact. energy: -2.229
local terms energy: -534.660354
where:
bonds (distance) C4'-P energy: -93.173
bonds (distance) P-C4' energy: -99.467
flat angles C4'-P-C4' energy: -114.185
flat angles P-C4'-P energy: -74.934
tors. eta vs tors. theta energy: -152.901
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: 2, replica: 8
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1671.865732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.865732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.492925 (E_RNA)
where:
Base-Base interactions energy: -1155.631
where: short stacking energy: -492.155
Base-Backbone interact. energy: -1.392
local terms energy: -515.470616
where:
bonds (distance) C4'-P energy: -97.005
bonds (distance) P-C4' energy: -95.468
flat angles C4'-P-C4' energy: -105.140
flat angles P-C4'-P energy: -65.961
tors. eta vs tors. theta energy: -151.897
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: 10
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1513.000293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.000293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.853894 (E_RNA)
where:
Base-Base interactions energy: -1007.963
where: short stacking energy: -423.273
Base-Backbone interact. energy: -1.079
local terms energy: -504.812020
where:
bonds (distance) C4'-P energy: -83.748
bonds (distance) P-C4' energy: -94.831
flat angles C4'-P-C4' energy: -111.268
flat angles P-C4'-P energy: -80.388
tors. eta vs tors. theta energy: -134.576
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: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1438.702914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.702914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.979423 (E_RNA)
where:
Base-Base interactions energy: -972.275
where: short stacking energy: -428.089
Base-Backbone interact. energy: -3.227
local terms energy: -464.477113
where:
bonds (distance) C4'-P energy: -87.163
bonds (distance) P-C4' energy: -87.598
flat angles C4'-P-C4' energy: -96.918
flat angles P-C4'-P energy: -64.688
tors. eta vs tors. theta energy: -128.111
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: 5, replica: 1
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1364.312271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.312271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.112438 (E_RNA)
where:
Base-Base interactions energy: -901.889
where: short stacking energy: -402.743
Base-Backbone interact. energy: 0.982
local terms energy: -464.205390
where:
bonds (distance) C4'-P energy: -95.729
bonds (distance) P-C4' energy: -88.859
flat angles C4'-P-C4' energy: -105.244
flat angles P-C4'-P energy: -65.797
tors. eta vs tors. theta energy: -108.576
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: 6, replica: 3
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -1302.764176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.764176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.788236 (E_RNA)
where:
Base-Base interactions energy: -857.690
where: short stacking energy: -372.339
Base-Backbone interact. energy: 0.477
local terms energy: -446.574848
where:
bonds (distance) C4'-P energy: -74.427
bonds (distance) P-C4' energy: -97.092
flat angles C4'-P-C4' energy: -94.122
flat angles P-C4'-P energy: -75.086
tors. eta vs tors. theta energy: -105.847
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: 7, replica: 6
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -1279.607772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.607772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.283325 (E_RNA)
where:
Base-Base interactions energy: -873.093
where: short stacking energy: -370.095
Base-Backbone interact. energy: 0.180
local terms energy: -408.371124
where:
bonds (distance) C4'-P energy: -74.866
bonds (distance) P-C4' energy: -79.309
flat angles C4'-P-C4' energy: -95.061
flat angles P-C4'-P energy: -56.356
tors. eta vs tors. theta energy: -102.780
Dist. restrs. and SS energy: 1.676 (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: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -1130.804898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.804898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.469356 (E_RNA)
where:
Base-Base interactions energy: -738.644
where: short stacking energy: -320.712
Base-Backbone interact. energy: -1.346
local terms energy: -391.479104
where:
bonds (distance) C4'-P energy: -81.425
bonds (distance) P-C4' energy: -73.307
flat angles C4'-P-C4' energy: -97.227
flat angles P-C4'-P energy: -43.412
tors. eta vs tors. theta energy: -96.108
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: 9, replica: 7
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -1072.168188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.168188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.244876 (E_RNA)
where:
Base-Base interactions energy: -715.283
where: short stacking energy: -309.193
Base-Backbone interact. energy: 0.103
local terms energy: -359.064763
where:
bonds (distance) C4'-P energy: -75.565
bonds (distance) P-C4' energy: -69.099
flat angles C4'-P-C4' energy: -83.535
flat angles P-C4'-P energy: -51.430
tors. eta vs tors. theta energy: -79.436
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -1053.542400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.542400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.988549 (E_RNA)
where:
Base-Base interactions energy: -700.862
where: short stacking energy: -295.445
Base-Backbone interact. energy: -1.313
local terms energy: -352.813949
where:
bonds (distance) C4'-P energy: -67.697
bonds (distance) P-C4' energy: -84.894
flat angles C4'-P-C4' energy: -84.606
flat angles P-C4'-P energy: -53.690
tors. eta vs tors. theta energy: -61.927
Dist. restrs. and SS energy: 1.446 (S_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: 77
Temperature: 0.900000
Total energy: -1699.459095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.459095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.498503 (E_RNA)
where:
Base-Base interactions energy: -1169.196
where: short stacking energy: -514.122
Base-Backbone interact. energy: 0.758
local terms energy: -532.060110
where:
bonds (distance) C4'-P energy: -89.522
bonds (distance) P-C4' energy: -103.282
flat angles C4'-P-C4' energy: -106.899
flat angles P-C4'-P energy: -74.977
tors. eta vs tors. theta energy: -157.380
Dist. restrs. and SS energy: 1.039 (S_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: 77
Temperature: 0.950000
Total energy: -1604.615969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.615969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.196532 (E_RNA)
where:
Base-Base interactions energy: -1100.355
where: short stacking energy: -457.101
Base-Backbone interact. energy: -1.670
local terms energy: -503.171329
where:
bonds (distance) C4'-P energy: -93.648
bonds (distance) P-C4' energy: -95.315
flat angles C4'-P-C4' energy: -115.003
flat angles P-C4'-P energy: -57.703
tors. eta vs tors. theta energy: -141.502
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: 10
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1521.227621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.227621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.276601 (E_RNA)
where:
Base-Base interactions energy: -1024.098
where: short stacking energy: -443.878
Base-Backbone interact. energy: -1.693
local terms energy: -496.485937
where:
bonds (distance) C4'-P energy: -101.231
bonds (distance) P-C4' energy: -81.077
flat angles C4'-P-C4' energy: -107.977
flat angles P-C4'-P energy: -70.378
tors. eta vs tors. theta energy: -135.824
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: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1468.747301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.747301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.167280 (E_RNA)
where:
Base-Base interactions energy: -1001.140
where: short stacking energy: -425.547
Base-Backbone interact. energy: -1.873
local terms energy: -467.153714
where:
bonds (distance) C4'-P energy: -95.790
bonds (distance) P-C4' energy: -83.199
flat angles C4'-P-C4' energy: -104.001
flat angles P-C4'-P energy: -58.985
tors. eta vs tors. theta energy: -125.178
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: 5, replica: 1
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1362.479515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.479515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.791134 (E_RNA)
where:
Base-Base interactions energy: -909.594
where: short stacking energy: -385.559
Base-Backbone interact. energy: 2.322
local terms energy: -456.518783
where:
bonds (distance) C4'-P energy: -83.066
bonds (distance) P-C4' energy: -99.199
flat angles C4'-P-C4' energy: -100.924
flat angles P-C4'-P energy: -64.455
tors. eta vs tors. theta energy: -108.875
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: 6, replica: 3
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -1376.839778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.839778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.862542 (E_RNA)
where:
Base-Base interactions energy: -897.758
where: short stacking energy: -400.043
Base-Backbone interact. energy: -2.018
local terms energy: -479.086449
where:
bonds (distance) C4'-P energy: -93.606
bonds (distance) P-C4' energy: -90.347
flat angles C4'-P-C4' energy: -90.743
flat angles P-C4'-P energy: -76.002
tors. eta vs tors. theta energy: -128.389
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: 7, replica: 6
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -1258.374024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.374024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.950832 (E_RNA)
where:
Base-Base interactions energy: -820.386
where: short stacking energy: -341.414
Base-Backbone interact. energy: -0.308
local terms energy: -438.256699
where:
bonds (distance) C4'-P energy: -83.671
bonds (distance) P-C4' energy: -96.947
flat angles C4'-P-C4' energy: -93.345
flat angles P-C4'-P energy: -63.373
tors. eta vs tors. theta energy: -100.921
Dist. restrs. and SS energy: 0.577 (S_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: -1134.228425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.228425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.886426 (E_RNA)
where:
Base-Base interactions energy: -725.756
where: short stacking energy: -334.650
Base-Backbone interact. energy: -0.782
local terms energy: -409.348457
where:
bonds (distance) C4'-P energy: -92.623
bonds (distance) P-C4' energy: -93.217
flat angles C4'-P-C4' energy: -103.573
flat angles P-C4'-P energy: -42.721
tors. eta vs tors. theta energy: -77.215
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -1099.096969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.096969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.402465 (E_RNA)
where:
Base-Base interactions energy: -719.649
where: short stacking energy: -298.325
Base-Backbone interact. energy: -2.076
local terms energy: -378.677626
where:
bonds (distance) C4'-P energy: -75.562
bonds (distance) P-C4' energy: -74.312
flat angles C4'-P-C4' energy: -80.921
flat angles P-C4'-P energy: -64.729
tors. eta vs tors. theta energy: -83.154
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: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -1011.300469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.300469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.242123 (E_RNA)
where:
Base-Base interactions energy: -670.180
where: short stacking energy: -257.103
Base-Backbone interact. energy: 4.020
local terms energy: -347.083024
where:
bonds (distance) C4'-P energy: -76.094
bonds (distance) P-C4' energy: -63.401
flat angles C4'-P-C4' energy: -80.236
flat angles P-C4'-P energy: -62.670
tors. eta vs tors. theta energy: -64.682
Dist. restrs. and SS energy: 1.942 (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: 9
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1718.597428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.597428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.502764 (E_RNA)
where:
Base-Base interactions energy: -1192.971
where: short stacking energy: -521.050
Base-Backbone interact. energy: 1.362
local terms energy: -527.893827
where:
bonds (distance) C4'-P energy: -94.834
bonds (distance) P-C4' energy: -96.754
flat angles C4'-P-C4' energy: -109.667
flat angles P-C4'-P energy: -67.113
tors. eta vs tors. theta energy: -159.526
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: 2, replica: 8
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1646.450473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.450473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.111291 (E_RNA)
where:
Base-Base interactions energy: -1125.357
where: short stacking energy: -492.316
Base-Backbone interact. energy: -1.629
local terms energy: -521.125252
where:
bonds (distance) C4'-P energy: -94.229
bonds (distance) P-C4' energy: -95.889
flat angles C4'-P-C4' energy: -112.104
flat angles P-C4'-P energy: -70.155
tors. eta vs tors. theta energy: -148.748
Dist. restrs. and SS energy: 1.661 (S_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: 78
Temperature: 1.000000
Total energy: -1518.614765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.614765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.108071 (E_RNA)
where:
Base-Base interactions energy: -1004.221
where: short stacking energy: -444.812
Base-Backbone interact. energy: -2.639
local terms energy: -512.247788
where:
bonds (distance) C4'-P energy: -93.402
bonds (distance) P-C4' energy: -95.762
flat angles C4'-P-C4' energy: -114.047
flat angles P-C4'-P energy: -68.735
tors. eta vs tors. theta energy: -140.301
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: 4
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1443.689915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.689915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.833201 (E_RNA)
where:
Base-Base interactions energy: -963.866
where: short stacking energy: -420.379
Base-Backbone interact. energy: -1.208
local terms energy: -479.759755
where:
bonds (distance) C4'-P energy: -88.477
bonds (distance) P-C4' energy: -92.165
flat angles C4'-P-C4' energy: -106.445
flat angles P-C4'-P energy: -55.829
tors. eta vs tors. theta energy: -136.844
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: 5, replica: 1
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1331.594557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.594557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.587115 (E_RNA)
where:
Base-Base interactions energy: -927.126
where: short stacking energy: -403.920
Base-Backbone interact. energy: -3.652
local terms energy: -403.808855
where:
bonds (distance) C4'-P energy: -82.461
bonds (distance) P-C4' energy: -74.671
flat angles C4'-P-C4' energy: -90.711
flat angles P-C4'-P energy: -53.000
tors. eta vs tors. theta energy: -102.966
Dist. restrs. and SS energy: 2.993 (S_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: 78
Temperature: 1.150000
Total energy: -1280.551332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.551332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.139966 (E_RNA)
where:
Base-Base interactions energy: -845.371
where: short stacking energy: -366.034
Base-Backbone interact. energy: -3.007
local terms energy: -433.762230
where:
bonds (distance) C4'-P energy: -87.883
bonds (distance) P-C4' energy: -83.610
flat angles C4'-P-C4' energy: -92.862
flat angles P-C4'-P energy: -56.454
tors. eta vs tors. theta energy: -112.953
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: 7, replica: 7
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -1169.055837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.055837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.568280 (E_RNA)
where:
Base-Base interactions energy: -789.436
where: short stacking energy: -336.897
Base-Backbone interact. energy: -1.607
local terms energy: -378.524607
where:
bonds (distance) C4'-P energy: -61.300
bonds (distance) P-C4' energy: -84.677
flat angles C4'-P-C4' energy: -96.761
flat angles P-C4'-P energy: -48.619
tors. eta vs tors. theta energy: -87.168
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: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -1191.262264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.262264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.351313 (E_RNA)
where:
Base-Base interactions energy: -815.752
where: short stacking energy: -317.090
Base-Backbone interact. energy: 0.623
local terms energy: -377.221667
where:
bonds (distance) C4'-P energy: -83.195
bonds (distance) P-C4' energy: -79.743
flat angles C4'-P-C4' energy: -65.558
flat angles P-C4'-P energy: -64.972
tors. eta vs tors. theta energy: -83.753
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: 2
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -1081.638460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.638460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.167316 (E_RNA)
where:
Base-Base interactions energy: -699.600
where: short stacking energy: -291.928
Base-Backbone interact. energy: -1.914
local terms energy: -381.653568
where:
bonds (distance) C4'-P energy: -59.598
bonds (distance) P-C4' energy: -91.238
flat angles C4'-P-C4' energy: -87.983
flat angles P-C4'-P energy: -56.486
tors. eta vs tors. theta energy: -86.349
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: 5
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -1058.941070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.941070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.259655 (E_RNA)
where:
Base-Base interactions energy: -719.507
where: short stacking energy: -302.556
Base-Backbone interact. energy: 5.065
local terms energy: -345.818038
where:
bonds (distance) C4'-P energy: -81.150
bonds (distance) P-C4' energy: -58.720
flat angles C4'-P-C4' energy: -88.203
flat angles P-C4'-P energy: -53.418
tors. eta vs tors. theta energy: -64.327
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: 1, replica: 9
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1704.487006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.487006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.594024 (E_RNA)
where:
Base-Base interactions energy: -1195.678
where: short stacking energy: -513.427
Base-Backbone interact. energy: -0.632
local terms energy: -508.284179
where:
bonds (distance) C4'-P energy: -96.153
bonds (distance) P-C4' energy: -80.864
flat angles C4'-P-C4' energy: -104.759
flat angles P-C4'-P energy: -71.613
tors. eta vs tors. theta energy: -154.895
Dist. restrs. and SS energy: 0.107 (S_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: 79
Temperature: 0.950000
Total energy: -1628.359468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.359468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.540547 (E_RNA)
where:
Base-Base interactions energy: -1092.308
where: short stacking energy: -476.575
Base-Backbone interact. energy: -0.063
local terms energy: -538.169290
where:
bonds (distance) C4'-P energy: -92.407
bonds (distance) P-C4' energy: -97.554
flat angles C4'-P-C4' energy: -118.667
flat angles P-C4'-P energy: -75.297
tors. eta vs tors. theta energy: -154.244
Dist. restrs. and SS energy: 2.181 (S_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: 79
Temperature: 1.000000
Total energy: -1513.400405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.400405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.555470 (E_RNA)
where:
Base-Base interactions energy: -1029.095
where: short stacking energy: -444.667
Base-Backbone interact. energy: -0.064
local terms energy: -485.396993
where:
bonds (distance) C4'-P energy: -89.656
bonds (distance) P-C4' energy: -82.486
flat angles C4'-P-C4' energy: -106.593
flat angles P-C4'-P energy: -66.318
tors. eta vs tors. theta energy: -140.344
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: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1434.711855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.711855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.317532 (E_RNA)
where:
Base-Base interactions energy: -961.285
where: short stacking energy: -415.613
Base-Backbone interact. energy: -0.837
local terms energy: -473.195600
where:
bonds (distance) C4'-P energy: -85.242
bonds (distance) P-C4' energy: -94.647
flat angles C4'-P-C4' energy: -105.814
flat angles P-C4'-P energy: -55.125
tors. eta vs tors. theta energy: -132.368
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: 5, replica: 1
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1391.047045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.047045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.030236 (E_RNA)
where:
Base-Base interactions energy: -964.729
where: short stacking energy: -406.876
Base-Backbone interact. energy: -2.105
local terms energy: -425.196225
where:
bonds (distance) C4'-P energy: -72.262
bonds (distance) P-C4' energy: -73.983
flat angles C4'-P-C4' energy: -91.371
flat angles P-C4'-P energy: -74.823
tors. eta vs tors. theta energy: -112.758
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: 6, replica: 3
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1327.503130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.503130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.354912 (E_RNA)
where:
Base-Base interactions energy: -882.423
where: short stacking energy: -399.851
Base-Backbone interact. energy: 0.197
local terms energy: -446.128863
where:
bonds (distance) C4'-P energy: -81.164
bonds (distance) P-C4' energy: -103.230
flat angles C4'-P-C4' energy: -97.846
flat angles P-C4'-P energy: -49.716
tors. eta vs tors. theta energy: -114.174
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: 7
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -1175.240624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.240624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.944411 (E_RNA)
where:
Base-Base interactions energy: -769.289
where: short stacking energy: -342.196
Base-Backbone interact. energy: -0.347
local terms energy: -406.308113
where:
bonds (distance) C4'-P energy: -89.855
bonds (distance) P-C4' energy: -86.649
flat angles C4'-P-C4' energy: -84.689
flat angles P-C4'-P energy: -59.294
tors. eta vs tors. theta energy: -85.821
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: 8, replica: 6
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -1197.078394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.078394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.080407 (E_RNA)
where:
Base-Base interactions energy: -837.179
where: short stacking energy: -326.475
Base-Backbone interact. energy: -0.835
local terms energy: -360.066353
where:
bonds (distance) C4'-P energy: -71.717
bonds (distance) P-C4' energy: -78.957
flat angles C4'-P-C4' energy: -77.316
flat angles P-C4'-P energy: -38.805
tors. eta vs tors. theta energy: -93.271
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -1084.955865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.955865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.863037 (E_RNA)
where:
Base-Base interactions energy: -739.710
where: short stacking energy: -303.677
Base-Backbone interact. energy: -2.373
local terms energy: -343.779785
where:
bonds (distance) C4'-P energy: -78.073
bonds (distance) P-C4' energy: -68.504
flat angles C4'-P-C4' energy: -73.718
flat angles P-C4'-P energy: -49.881
tors. eta vs tors. theta energy: -73.604
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: 10, replica: 5
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -1026.797299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.797299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.210606 (E_RNA)
where:
Base-Base interactions energy: -650.238
where: short stacking energy: -283.370
Base-Backbone interact. energy: -0.202
local terms energy: -378.770698
where:
bonds (distance) C4'-P energy: -89.360
bonds (distance) P-C4' energy: -86.106
flat angles C4'-P-C4' energy: -91.309
flat angles P-C4'-P energy: -43.154
tors. eta vs tors. theta energy: -68.841
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: 1, replica: 9
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1697.501439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.501439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.196971 (E_RNA)
where:
Base-Base interactions energy: -1160.824
where: short stacking energy: -508.043
Base-Backbone interact. energy: -0.812
local terms energy: -536.560644
where:
bonds (distance) C4'-P energy: -92.274
bonds (distance) P-C4' energy: -104.872
flat angles C4'-P-C4' energy: -110.539
flat angles P-C4'-P energy: -65.957
tors. eta vs tors. theta energy: -162.918
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: 2, replica: 8
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1620.950960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.950960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.269976 (E_RNA)
where:
Base-Base interactions energy: -1097.227
where: short stacking energy: -473.468
Base-Backbone interact. energy: -2.064
local terms energy: -522.979854
where:
bonds (distance) C4'-P energy: -98.926
bonds (distance) P-C4' energy: -95.814
flat angles C4'-P-C4' energy: -103.563
flat angles P-C4'-P energy: -76.294
tors. eta vs tors. theta energy: -148.383
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: 3, replica: 10
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1538.790733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.790733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.183871 (E_RNA)
where:
Base-Base interactions energy: -1050.821
where: short stacking energy: -442.989
Base-Backbone interact. energy: -1.162
local terms energy: -488.201287
where:
bonds (distance) C4'-P energy: -92.687
bonds (distance) P-C4' energy: -87.828
flat angles C4'-P-C4' energy: -100.955
flat angles P-C4'-P energy: -71.671
tors. eta vs tors. theta energy: -135.060
Dist. restrs. and SS energy: 1.393 (S_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: -1423.638677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.638677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.298459 (E_RNA)
where:
Base-Base interactions energy: -952.790
where: short stacking energy: -420.155
Base-Backbone interact. energy: -1.353
local terms energy: -471.155617
where:
bonds (distance) C4'-P energy: -87.950
bonds (distance) P-C4' energy: -95.842
flat angles C4'-P-C4' energy: -105.230
flat angles P-C4'-P energy: -58.291
tors. eta vs tors. theta energy: -123.843
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: 5, replica: 1
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1380.568611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.568611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.030029 (E_RNA)
where:
Base-Base interactions energy: -947.164
where: short stacking energy: -397.499
Base-Backbone interact. energy: -1.429
local terms energy: -433.437973
where:
bonds (distance) C4'-P energy: -85.403
bonds (distance) P-C4' energy: -78.906
flat angles C4'-P-C4' energy: -98.310
flat angles P-C4'-P energy: -60.734
tors. eta vs tors. theta energy: -110.084
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: 6, replica: 3
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -1324.512645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.512645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.314115 (E_RNA)
where:
Base-Base interactions energy: -884.550
where: short stacking energy: -384.540
Base-Backbone interact. energy: -0.612
local terms energy: -441.151320
where:
bonds (distance) C4'-P energy: -76.939
bonds (distance) P-C4' energy: -82.453
flat angles C4'-P-C4' energy: -93.953
flat angles P-C4'-P energy: -72.571
tors. eta vs tors. theta energy: -115.236
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: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -1228.215144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.215144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.052049 (E_RNA)
where:
Base-Base interactions energy: -829.236
where: short stacking energy: -347.710
Base-Backbone interact. energy: -0.903
local terms energy: -399.912984
where:
bonds (distance) C4'-P energy: -64.853
bonds (distance) P-C4' energy: -82.133
flat angles C4'-P-C4' energy: -92.356
flat angles P-C4'-P energy: -65.178
tors. eta vs tors. theta energy: -95.392
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: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -1126.030100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.030100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.521575 (E_RNA)
where:
Base-Base interactions energy: -749.052
where: short stacking energy: -309.635
Base-Backbone interact. energy: 1.043
local terms energy: -379.512152
where:
bonds (distance) C4'-P energy: -86.635
bonds (distance) P-C4' energy: -82.387
flat angles C4'-P-C4' energy: -87.811
flat angles P-C4'-P energy: -43.392
tors. eta vs tors. theta energy: -79.287
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -1098.614120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.614120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.725562 (E_RNA)
where:
Base-Base interactions energy: -714.188
where: short stacking energy: -328.276
Base-Backbone interact. energy: -0.820
local terms energy: -384.718125
where:
bonds (distance) C4'-P energy: -74.860
bonds (distance) P-C4' energy: -78.568
flat angles C4'-P-C4' energy: -91.053
flat angles P-C4'-P energy: -53.556
tors. eta vs tors. theta energy: -86.681
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: 10, replica: 2
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -1034.916088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.916088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.224513 (E_RNA)
where:
Base-Base interactions energy: -694.903
where: short stacking energy: -283.994
Base-Backbone interact. energy: -1.745
local terms energy: -339.576427
where:
bonds (distance) C4'-P energy: -72.147
bonds (distance) P-C4' energy: -69.319
flat angles C4'-P-C4' energy: -72.128
flat angles P-C4'-P energy: -51.424
tors. eta vs tors. theta energy: -74.559
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: 1, replica: 9
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1734.007803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.007803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.454408 (E_RNA)
where:
Base-Base interactions energy: -1181.569
where: short stacking energy: -496.609
Base-Backbone interact. energy: -1.250
local terms energy: -551.635797
where:
bonds (distance) C4'-P energy: -90.716
bonds (distance) P-C4' energy: -104.254
flat angles C4'-P-C4' energy: -121.364
flat angles P-C4'-P energy: -77.166
tors. eta vs tors. theta energy: -158.136
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: 8
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1640.874478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.874478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.313915 (E_RNA)
where:
Base-Base interactions energy: -1133.370
where: short stacking energy: -493.873
Base-Backbone interact. energy: -1.053
local terms energy: -507.891566
where:
bonds (distance) C4'-P energy: -95.416
bonds (distance) P-C4' energy: -81.231
flat angles C4'-P-C4' energy: -111.487
flat angles P-C4'-P energy: -68.752
tors. eta vs tors. theta energy: -151.007
Dist. restrs. and SS energy: 1.439 (S_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: 81
Temperature: 1.000000
Total energy: -1553.021998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.021998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.933909 (E_RNA)
where:
Base-Base interactions energy: -1036.576
where: short stacking energy: -448.336
Base-Backbone interact. energy: -2.767
local terms energy: -514.591477
where:
bonds (distance) C4'-P energy: -93.066
bonds (distance) P-C4' energy: -90.625
flat angles C4'-P-C4' energy: -111.834
flat angles P-C4'-P energy: -82.197
tors. eta vs tors. theta energy: -136.869
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: 1
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1411.505134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.505134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.482446 (E_RNA)
where:
Base-Base interactions energy: -957.961
where: short stacking energy: -420.585
Base-Backbone interact. energy: -1.593
local terms energy: -453.927897
where:
bonds (distance) C4'-P energy: -80.454
bonds (distance) P-C4' energy: -93.232
flat angles C4'-P-C4' energy: -101.318
flat angles P-C4'-P energy: -61.336
tors. eta vs tors. theta energy: -117.587
Dist. restrs. and SS energy: 1.977 (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: 4
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1339.016036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.016036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.346305 (E_RNA)
where:
Base-Base interactions energy: -896.243
where: short stacking energy: -389.666
Base-Backbone interact. energy: -1.314
local terms energy: -443.788671
where:
bonds (distance) C4'-P energy: -85.354
bonds (distance) P-C4' energy: -83.938
flat angles C4'-P-C4' energy: -83.742
flat angles P-C4'-P energy: -78.301
tors. eta vs tors. theta energy: -112.455
Dist. restrs. and SS energy: 2.330 (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: 6
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -1291.201869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.050314 (E_RNA)
where:
Base-Base interactions energy: -865.674
where: short stacking energy: -363.096
Base-Backbone interact. energy: 3.657
local terms energy: -430.033011
where:
bonds (distance) C4'-P energy: -73.474
bonds (distance) P-C4' energy: -85.645
flat angles C4'-P-C4' energy: -104.128
flat angles P-C4'-P energy: -62.117
tors. eta vs tors. theta energy: -104.669
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: 7, replica: 3
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -1268.395576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.395576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.860680 (E_RNA)
where:
Base-Base interactions energy: -853.813
where: short stacking energy: -373.784
Base-Backbone interact. energy: -0.979
local terms energy: -415.068764
where:
bonds (distance) C4'-P energy: -72.738
bonds (distance) P-C4' energy: -86.536
flat angles C4'-P-C4' energy: -94.277
flat angles P-C4'-P energy: -58.015
tors. eta vs tors. theta energy: -103.503
Dist. restrs. and SS energy: 1.465 (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: 5
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -1131.054746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.054746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.252187 (E_RNA)
where:
Base-Base interactions energy: -755.898
where: short stacking energy: -326.816
Base-Backbone interact. energy: 7.141
local terms energy: -383.495229
where:
bonds (distance) C4'-P energy: -72.591
bonds (distance) P-C4' energy: -83.335
flat angles C4'-P-C4' energy: -91.116
flat angles P-C4'-P energy: -52.599
tors. eta vs tors. theta energy: -83.854
Dist. restrs. and SS energy: 1.197 (S_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: 81
Temperature: 1.300000
Total energy: -1106.736019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.736019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.161290 (E_RNA)
where:
Base-Base interactions energy: -729.104
where: short stacking energy: -306.634
Base-Backbone interact. energy: -0.744
local terms energy: -378.312998
where:
bonds (distance) C4'-P energy: -70.558
bonds (distance) P-C4' energy: -89.427
flat angles C4'-P-C4' energy: -77.765
flat angles P-C4'-P energy: -54.308
tors. eta vs tors. theta energy: -86.255
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: 10, replica: 2
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -1040.831189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.831189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.853449 (E_RNA)
where:
Base-Base interactions energy: -698.371
where: short stacking energy: -288.159
Base-Backbone interact. energy: -1.100
local terms energy: -342.383071
where:
bonds (distance) C4'-P energy: -67.477
bonds (distance) P-C4' energy: -78.648
flat angles C4'-P-C4' energy: -79.774
flat angles P-C4'-P energy: -51.618
tors. eta vs tors. theta energy: -64.865
Dist. restrs. and SS energy: 1.022 (S_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: 82
Temperature: 0.900000
Total energy: -1722.963734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1722.963734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.788418 (E_RNA)
where:
Base-Base interactions energy: -1190.027
where: short stacking energy: -533.630
Base-Backbone interact. energy: -2.409
local terms energy: -531.352178
where:
bonds (distance) C4'-P energy: -93.584
bonds (distance) P-C4' energy: -97.065
flat angles C4'-P-C4' energy: -109.306
flat angles P-C4'-P energy: -71.675
tors. eta vs tors. theta energy: -159.722
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: 2, replica: 8
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1669.683137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.683137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.925145 (E_RNA)
where:
Base-Base interactions energy: -1130.830
where: short stacking energy: -481.813
Base-Backbone interact. energy: -1.300
local terms energy: -539.795352
where:
bonds (distance) C4'-P energy: -102.554
bonds (distance) P-C4' energy: -99.462
flat angles C4'-P-C4' energy: -108.454
flat angles P-C4'-P energy: -73.945
tors. eta vs tors. theta energy: -155.380
Dist. restrs. and SS energy: 2.242 (S_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: 82
Temperature: 1.000000
Total energy: -1552.476879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.476879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.859957 (E_RNA)
where:
Base-Base interactions energy: -1066.084
where: short stacking energy: -465.282
Base-Backbone interact. energy: -1.400
local terms energy: -486.376146
where:
bonds (distance) C4'-P energy: -83.149
bonds (distance) P-C4' energy: -93.902
flat angles C4'-P-C4' energy: -108.333
flat angles P-C4'-P energy: -66.352
tors. eta vs tors. theta energy: -134.641
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: 4, replica: 1
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1433.571263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.571263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.343318 (E_RNA)
where:
Base-Base interactions energy: -966.348
where: short stacking energy: -420.855
Base-Backbone interact. energy: -1.005
local terms energy: -466.990324
where:
bonds (distance) C4'-P energy: -94.912
bonds (distance) P-C4' energy: -66.675
flat angles C4'-P-C4' energy: -100.634
flat angles P-C4'-P energy: -77.289
tors. eta vs tors. theta energy: -127.481
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: 4
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1337.291015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.291015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.478966 (E_RNA)
where:
Base-Base interactions energy: -890.303
where: short stacking energy: -385.970
Base-Backbone interact. energy: -1.729
local terms energy: -446.446987
where:
bonds (distance) C4'-P energy: -91.887
bonds (distance) P-C4' energy: -84.117
flat angles C4'-P-C4' energy: -93.764
flat angles P-C4'-P energy: -67.237
tors. eta vs tors. theta energy: -109.442
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: 6, replica: 6
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -1264.905008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.905008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.850957 (E_RNA)
where:
Base-Base interactions energy: -859.111
where: short stacking energy: -362.275
Base-Backbone interact. energy: 1.578
local terms energy: -408.318150
where:
bonds (distance) C4'-P energy: -86.491
bonds (distance) P-C4' energy: -68.413
flat angles C4'-P-C4' energy: -88.755
flat angles P-C4'-P energy: -61.309
tors. eta vs tors. theta energy: -103.351
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: 5
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -1154.818180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.818180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.790140 (E_RNA)
where:
Base-Base interactions energy: -747.407
where: short stacking energy: -340.840
Base-Backbone interact. energy: 1.485
local terms energy: -409.868398
where:
bonds (distance) C4'-P energy: -75.800
bonds (distance) P-C4' energy: -85.569
flat angles C4'-P-C4' energy: -96.658
flat angles P-C4'-P energy: -61.848
tors. eta vs tors. theta energy: -89.994
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: 8, replica: 3
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -1196.664935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.664935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.928522 (E_RNA)
where:
Base-Base interactions energy: -819.832
where: short stacking energy: -351.375
Base-Backbone interact. energy: -0.720
local terms energy: -377.376131
where:
bonds (distance) C4'-P energy: -69.427
bonds (distance) P-C4' energy: -74.954
flat angles C4'-P-C4' energy: -87.084
flat angles P-C4'-P energy: -62.624
tors. eta vs tors. theta energy: -83.287
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: 2
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -1103.152516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.152516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.685946 (E_RNA)
where:
Base-Base interactions energy: -723.543
where: short stacking energy: -305.237
Base-Backbone interact. energy: -1.149
local terms energy: -378.993789
where:
bonds (distance) C4'-P energy: -61.906
bonds (distance) P-C4' energy: -76.233
flat angles C4'-P-C4' energy: -90.010
flat angles P-C4'-P energy: -69.363
tors. eta vs tors. theta energy: -81.482
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: 10, replica: 7
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -1071.361403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.361403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.122031 (E_RNA)
where:
Base-Base interactions energy: -729.249
where: short stacking energy: -292.351
Base-Backbone interact. energy: 6.038
local terms energy: -348.911231
where:
bonds (distance) C4'-P energy: -69.690
bonds (distance) P-C4' energy: -76.334
flat angles C4'-P-C4' energy: -80.402
flat angles P-C4'-P energy: -58.052
tors. eta vs tors. theta energy: -64.433
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: 1, replica: 9
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1698.504852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.504852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.462288 (E_RNA)
where:
Base-Base interactions energy: -1166.898
where: short stacking energy: -525.347
Base-Backbone interact. energy: -1.147
local terms energy: -532.416999
where:
bonds (distance) C4'-P energy: -96.514
bonds (distance) P-C4' energy: -92.064
flat angles C4'-P-C4' energy: -116.769
flat angles P-C4'-P energy: -68.277
tors. eta vs tors. theta energy: -158.793
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: 2, replica: 8
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1665.737618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.737618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.008717 (E_RNA)
where:
Base-Base interactions energy: -1139.448
where: short stacking energy: -478.748
Base-Backbone interact. energy: -2.625
local terms energy: -523.935367
where:
bonds (distance) C4'-P energy: -91.945
bonds (distance) P-C4' energy: -93.259
flat angles C4'-P-C4' energy: -118.361
flat angles P-C4'-P energy: -79.631
tors. eta vs tors. theta energy: -140.740
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: 3, replica: 10
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1561.040294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.040294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.112421 (E_RNA)
where:
Base-Base interactions energy: -1050.490
where: short stacking energy: -464.585
Base-Backbone interact. energy: -2.849
local terms energy: -509.773351
where:
bonds (distance) C4'-P energy: -102.530
bonds (distance) P-C4' energy: -88.383
flat angles C4'-P-C4' energy: -110.769
flat angles P-C4'-P energy: -63.777
tors. eta vs tors. theta energy: -144.314
Dist. restrs. and SS energy: 2.072 (S_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: 83
Temperature: 1.050000
Total energy: -1407.391607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.391607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.233557 (E_RNA)
where:
Base-Base interactions energy: -939.332
where: short stacking energy: -404.898
Base-Backbone interact. energy: -0.437
local terms energy: -468.464407
where:
bonds (distance) C4'-P energy: -96.493
bonds (distance) P-C4' energy: -92.320
flat angles C4'-P-C4' energy: -88.653
flat angles P-C4'-P energy: -71.039
tors. eta vs tors. theta energy: -119.960
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: 5, replica: 4
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1372.046020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.046020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.650004 (E_RNA)
where:
Base-Base interactions energy: -932.043
where: short stacking energy: -408.056
Base-Backbone interact. energy: 0.131
local terms energy: -440.737489
where:
bonds (distance) C4'-P energy: -97.931
bonds (distance) P-C4' energy: -82.003
flat angles C4'-P-C4' energy: -97.568
flat angles P-C4'-P energy: -55.121
tors. eta vs tors. theta energy: -108.114
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: 83
Temperature: 1.150000
Total energy: -1280.307558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.307558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.020325 (E_RNA)
where:
Base-Base interactions energy: -842.177
where: short stacking energy: -355.400
Base-Backbone interact. energy: -1.496
local terms energy: -437.348104
where:
bonds (distance) C4'-P energy: -88.265
bonds (distance) P-C4' energy: -100.650
flat angles C4'-P-C4' energy: -93.606
flat angles P-C4'-P energy: -59.779
tors. eta vs tors. theta energy: -95.048
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: 5
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -1205.331784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.331784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.705039 (E_RNA)
where:
Base-Base interactions energy: -791.255
where: short stacking energy: -372.956
Base-Backbone interact. energy: -0.627
local terms energy: -414.823797
where:
bonds (distance) C4'-P energy: -77.925
bonds (distance) P-C4' energy: -73.106
flat angles C4'-P-C4' energy: -90.153
flat angles P-C4'-P energy: -65.308
tors. eta vs tors. theta energy: -108.332
Dist. restrs. and SS energy: 1.373 (S_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: -1189.067630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.067630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.912456 (E_RNA)
where:
Base-Base interactions energy: -806.579
where: short stacking energy: -348.537
Base-Backbone interact. energy: -1.269
local terms energy: -384.064617
where:
bonds (distance) C4'-P energy: -84.115
bonds (distance) P-C4' energy: -60.303
flat angles C4'-P-C4' energy: -86.620
flat angles P-C4'-P energy: -65.962
tors. eta vs tors. theta energy: -87.065
Dist. restrs. and SS energy: 2.845 (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: 2
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -1069.397284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.397284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.551173 (E_RNA)
where:
Base-Base interactions energy: -702.648
where: short stacking energy: -285.898
Base-Backbone interact. energy: -1.346
local terms energy: -366.557584
where:
bonds (distance) C4'-P energy: -82.004
bonds (distance) P-C4' energy: -81.143
flat angles C4'-P-C4' energy: -82.644
flat angles P-C4'-P energy: -55.126
tors. eta vs tors. theta energy: -65.641
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: 83
Temperature: 1.350000
Total energy: -1026.027016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.027016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.221940 (E_RNA)
where:
Base-Base interactions energy: -706.289
where: short stacking energy: -295.836
Base-Backbone interact. energy: -1.045
local terms energy: -329.887976
where:
bonds (distance) C4'-P energy: -65.427
bonds (distance) P-C4' energy: -65.004
flat angles C4'-P-C4' energy: -78.141
flat angles P-C4'-P energy: -46.775
tors. eta vs tors. theta energy: -74.540
Dist. restrs. and SS energy: 11.195 (S_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: 84
Temperature: 0.900000
Total energy: -1705.343303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.343303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.538941 (E_RNA)
where:
Base-Base interactions energy: -1168.761
where: short stacking energy: -507.385
Base-Backbone interact. energy: 0.777
local terms energy: -538.555311
where:
bonds (distance) C4'-P energy: -97.398
bonds (distance) P-C4' energy: -103.404
flat angles C4'-P-C4' energy: -116.909
flat angles P-C4'-P energy: -74.894
tors. eta vs tors. theta energy: -145.951
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: 2, replica: 9
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1711.935663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.935663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.306024 (E_RNA)
where:
Base-Base interactions energy: -1167.591
where: short stacking energy: -525.536
Base-Backbone interact. energy: 1.023
local terms energy: -547.737251
where:
bonds (distance) C4'-P energy: -100.027
bonds (distance) P-C4' energy: -84.549
flat angles C4'-P-C4' energy: -118.885
flat angles P-C4'-P energy: -77.485
tors. eta vs tors. theta energy: -166.791
Dist. restrs. and SS energy: 2.370 (S_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: 84
Temperature: 1.000000
Total energy: -1557.511411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.633993 (E_RNA)
where:
Base-Base interactions energy: -1052.081
where: short stacking energy: -441.956
Base-Backbone interact. energy: -1.105
local terms energy: -506.447944
where:
bonds (distance) C4'-P energy: -92.191
bonds (distance) P-C4' energy: -94.003
flat angles C4'-P-C4' energy: -104.990
flat angles P-C4'-P energy: -72.690
tors. eta vs tors. theta energy: -142.574
Dist. restrs. and SS energy: 2.123 (S_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: 84
Temperature: 1.050000
Total energy: -1441.039639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.039639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.577687 (E_RNA)
where:
Base-Base interactions energy: -955.810
where: short stacking energy: -418.040
Base-Backbone interact. energy: 1.327
local terms energy: -487.093920
where:
bonds (distance) C4'-P energy: -94.474
bonds (distance) P-C4' energy: -93.729
flat angles C4'-P-C4' energy: -104.425
flat angles P-C4'-P energy: -78.124
tors. eta vs tors. theta energy: -116.342
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: 5, replica: 4
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1416.608008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.608008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.138802 (E_RNA)
where:
Base-Base interactions energy: -940.436
where: short stacking energy: -415.370
Base-Backbone interact. energy: -1.047
local terms energy: -476.656286
where:
bonds (distance) C4'-P energy: -84.812
bonds (distance) P-C4' energy: -92.700
flat angles C4'-P-C4' energy: -103.422
flat angles P-C4'-P energy: -70.974
tors. eta vs tors. theta energy: -124.748
Dist. restrs. and SS energy: 1.531 (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: 6
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -1294.605014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.605014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.982108 (E_RNA)
where:
Base-Base interactions energy: -853.391
where: short stacking energy: -372.044
Base-Backbone interact. energy: -1.821
local terms energy: -440.770292
where:
bonds (distance) C4'-P energy: -84.417
bonds (distance) P-C4' energy: -83.051
flat angles C4'-P-C4' energy: -99.644
flat angles P-C4'-P energy: -64.909
tors. eta vs tors. theta energy: -108.749
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: 7, replica: 3
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -1238.405982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.405982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.179805 (E_RNA)
where:
Base-Base interactions energy: -807.517
where: short stacking energy: -343.966
Base-Backbone interact. energy: -0.368
local terms energy: -431.294765
where:
bonds (distance) C4'-P energy: -88.538
bonds (distance) P-C4' energy: -85.434
flat angles C4'-P-C4' energy: -94.665
flat angles P-C4'-P energy: -65.077
tors. eta vs tors. theta energy: -97.580
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: 8, replica: 5
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -1136.932648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.932648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.458781 (E_RNA)
where:
Base-Base interactions energy: -764.355
where: short stacking energy: -360.295
Base-Backbone interact. energy: 0.645
local terms energy: -374.749257
where:
bonds (distance) C4'-P energy: -75.815
bonds (distance) P-C4' energy: -78.970
flat angles C4'-P-C4' energy: -77.762
flat angles P-C4'-P energy: -56.604
tors. eta vs tors. theta energy: -85.599
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: 9, replica: 2
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -1136.015864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.015864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.509393 (E_RNA)
where:
Base-Base interactions energy: -752.218
where: short stacking energy: -340.592
Base-Backbone interact. energy: -1.311
local terms energy: -383.979746
where:
bonds (distance) C4'-P energy: -75.186
bonds (distance) P-C4' energy: -65.864
flat angles C4'-P-C4' energy: -88.573
flat angles P-C4'-P energy: -64.600
tors. eta vs tors. theta energy: -89.757
Dist. restrs. and SS energy: 1.494 (S_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: 84
Temperature: 1.350000
Total energy: -1027.634792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.634792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.380587 (E_RNA)
where:
Base-Base interactions energy: -655.703
where: short stacking energy: -280.444
Base-Backbone interact. energy: -1.144
local terms energy: -373.534174
where:
bonds (distance) C4'-P energy: -77.547
bonds (distance) P-C4' energy: -85.109
flat angles C4'-P-C4' energy: -80.986
flat angles P-C4'-P energy: -57.470
tors. eta vs tors. theta energy: -72.422
Dist. restrs. and SS energy: 2.746 (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: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1709.627399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.627399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.032053 (E_RNA)
where:
Base-Base interactions energy: -1169.795
where: short stacking energy: -526.358
Base-Backbone interact. energy: -1.927
local terms energy: -539.310735
where:
bonds (distance) C4'-P energy: -94.393
bonds (distance) P-C4' energy: -97.316
flat angles C4'-P-C4' energy: -121.690
flat angles P-C4'-P energy: -67.270
tors. eta vs tors. theta energy: -158.642
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: 2, replica: 9
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1682.668447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.668447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.041788 (E_RNA)
where:
Base-Base interactions energy: -1161.839
where: short stacking energy: -493.287
Base-Backbone interact. energy: -2.830
local terms energy: -519.373282
where:
bonds (distance) C4'-P energy: -86.987
bonds (distance) P-C4' energy: -86.016
flat angles C4'-P-C4' energy: -107.897
flat angles P-C4'-P energy: -76.506
tors. eta vs tors. theta energy: -161.967
Dist. restrs. and SS energy: 1.373 (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: 10
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1552.765844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.765844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.646622 (E_RNA)
where:
Base-Base interactions energy: -1057.898
where: short stacking energy: -478.144
Base-Backbone interact. energy: -1.168
local terms energy: -495.580561
where:
bonds (distance) C4'-P energy: -98.577
bonds (distance) P-C4' energy: -73.233
flat angles C4'-P-C4' energy: -112.161
flat angles P-C4'-P energy: -71.892
tors. eta vs tors. theta energy: -139.718
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: 4, replica: 4
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1446.984260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.984260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.974594 (E_RNA)
where:
Base-Base interactions energy: -957.547
where: short stacking energy: -446.957
Base-Backbone interact. energy: 0.725
local terms energy: -492.152152
where:
bonds (distance) C4'-P energy: -84.626
bonds (distance) P-C4' energy: -99.510
flat angles C4'-P-C4' energy: -102.368
flat angles P-C4'-P energy: -65.799
tors. eta vs tors. theta energy: -139.849
Dist. restrs. and SS energy: 1.990 (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: 1
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1383.152227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.152227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.633369 (E_RNA)
where:
Base-Base interactions energy: -940.270
where: short stacking energy: -423.682
Base-Backbone interact. energy: -1.007
local terms energy: -443.355858
where:
bonds (distance) C4'-P energy: -86.046
bonds (distance) P-C4' energy: -90.447
flat angles C4'-P-C4' energy: -103.618
flat angles P-C4'-P energy: -49.894
tors. eta vs tors. theta energy: -113.351
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: 6, replica: 6
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1331.659952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.659952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.790676 (E_RNA)
where:
Base-Base interactions energy: -914.395
where: short stacking energy: -405.509
Base-Backbone interact. energy: 0.578
local terms energy: -419.973716
where:
bonds (distance) C4'-P energy: -69.513
bonds (distance) P-C4' energy: -94.015
flat angles C4'-P-C4' energy: -86.551
flat angles P-C4'-P energy: -64.354
tors. eta vs tors. theta energy: -105.541
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: 7, replica: 3
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -1235.384800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.384800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.675382 (E_RNA)
where:
Base-Base interactions energy: -831.076
where: short stacking energy: -354.995
Base-Backbone interact. energy: 0.272
local terms energy: -405.870778
where:
bonds (distance) C4'-P energy: -81.362
bonds (distance) P-C4' energy: -84.084
flat angles C4'-P-C4' energy: -94.552
flat angles P-C4'-P energy: -50.903
tors. eta vs tors. theta energy: -94.970
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: 8, replica: 5
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -1122.801755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.801755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.449419 (E_RNA)
where:
Base-Base interactions energy: -754.691
where: short stacking energy: -318.411
Base-Backbone interact. energy: -1.656
local terms energy: -367.101801
where:
bonds (distance) C4'-P energy: -72.191
bonds (distance) P-C4' energy: -88.028
flat angles C4'-P-C4' energy: -71.991
flat angles P-C4'-P energy: -52.289
tors. eta vs tors. theta energy: -82.603
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: 9, replica: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -1108.996208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.996208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.705636 (E_RNA)
where:
Base-Base interactions energy: -735.237
where: short stacking energy: -317.038
Base-Backbone interact. energy: 3.670
local terms energy: -379.138492
where:
bonds (distance) C4'-P energy: -78.390
bonds (distance) P-C4' energy: -75.885
flat angles C4'-P-C4' energy: -90.373
flat angles P-C4'-P energy: -50.641
tors. eta vs tors. theta energy: -83.849
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: 10, replica: 7
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -1052.477174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.477174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.621027 (E_RNA)
where:
Base-Base interactions energy: -696.373
where: short stacking energy: -289.946
Base-Backbone interact. energy: -0.025
local terms energy: -359.223644
where:
bonds (distance) C4'-P energy: -84.901
bonds (distance) P-C4' energy: -69.540
flat angles C4'-P-C4' energy: -82.431
flat angles P-C4'-P energy: -55.891
tors. eta vs tors. theta energy: -66.461
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: 1, replica: 8
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1701.034555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.034555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.435541 (E_RNA)
where:
Base-Base interactions energy: -1154.757
where: short stacking energy: -498.871
Base-Backbone interact. energy: -0.796
local terms energy: -545.882515
where:
bonds (distance) C4'-P energy: -95.294
bonds (distance) P-C4' energy: -105.923
flat angles C4'-P-C4' energy: -120.078
flat angles P-C4'-P energy: -66.494
tors. eta vs tors. theta energy: -158.093
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: 2, replica: 9
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1698.239826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.239826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.137920 (E_RNA)
where:
Base-Base interactions energy: -1156.951
where: short stacking energy: -517.284
Base-Backbone interact. energy: -0.120
local terms energy: -542.066835
where:
bonds (distance) C4'-P energy: -98.402
bonds (distance) P-C4' energy: -86.406
flat angles C4'-P-C4' energy: -118.062
flat angles P-C4'-P energy: -76.488
tors. eta vs tors. theta energy: -162.709
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: 3, replica: 10
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1534.399858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.399858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.258115 (E_RNA)
where:
Base-Base interactions energy: -1041.047
where: short stacking energy: -468.632
Base-Backbone interact. energy: 0.387
local terms energy: -494.598753
where:
bonds (distance) C4'-P energy: -95.154
bonds (distance) P-C4' energy: -108.686
flat angles C4'-P-C4' energy: -98.042
flat angles P-C4'-P energy: -58.473
tors. eta vs tors. theta energy: -134.243
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: 4, replica: 4
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1447.533797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.533797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.977623 (E_RNA)
where:
Base-Base interactions energy: -943.731
where: short stacking energy: -421.269
Base-Backbone interact. energy: -0.801
local terms energy: -504.445754
where:
bonds (distance) C4'-P energy: -98.189
bonds (distance) P-C4' energy: -88.036
flat angles C4'-P-C4' energy: -119.097
flat angles P-C4'-P energy: -69.054
tors. eta vs tors. theta energy: -130.070
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: 5, replica: 1
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1387.523263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.523263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.734224 (E_RNA)
where:
Base-Base interactions energy: -933.597
where: short stacking energy: -406.662
Base-Backbone interact. energy: 1.482
local terms energy: -456.619053
where:
bonds (distance) C4'-P energy: -78.600
bonds (distance) P-C4' energy: -93.627
flat angles C4'-P-C4' energy: -98.428
flat angles P-C4'-P energy: -73.658
tors. eta vs tors. theta energy: -112.306
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: 6, replica: 6
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -1323.009900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.009900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.863412 (E_RNA)
where:
Base-Base interactions energy: -906.343
where: short stacking energy: -379.765
Base-Backbone interact. energy: 1.701
local terms energy: -419.221316
where:
bonds (distance) C4'-P energy: -79.742
bonds (distance) P-C4' energy: -89.750
flat angles C4'-P-C4' energy: -88.419
flat angles P-C4'-P energy: -52.831
tors. eta vs tors. theta energy: -108.479
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: 7, replica: 3
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -1206.682610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.682610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.092578 (E_RNA)
where:
Base-Base interactions energy: -781.633
where: short stacking energy: -325.253
Base-Backbone interact. energy: 0.945
local terms energy: -426.404315
where:
bonds (distance) C4'-P energy: -93.896
bonds (distance) P-C4' energy: -101.508
flat angles C4'-P-C4' energy: -94.803
flat angles P-C4'-P energy: -62.765
tors. eta vs tors. theta energy: -73.432
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: 8, replica: 5
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -1113.728899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.728899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.640404 (E_RNA)
where:
Base-Base interactions energy: -720.751
where: short stacking energy: -316.726
Base-Backbone interact. energy: -2.595
local terms energy: -392.294122
where:
bonds (distance) C4'-P energy: -83.711
bonds (distance) P-C4' energy: -80.634
flat angles C4'-P-C4' energy: -93.866
flat angles P-C4'-P energy: -53.302
tors. eta vs tors. theta energy: -80.781
Dist. restrs. and SS energy: 1.912 (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: 2
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -1092.435085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.435085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.227157 (E_RNA)
where:
Base-Base interactions energy: -745.425
where: short stacking energy: -307.833
Base-Backbone interact. energy: 2.106
local terms energy: -351.908605
where:
bonds (distance) C4'-P energy: -73.755
bonds (distance) P-C4' energy: -72.917
flat angles C4'-P-C4' energy: -78.620
flat angles P-C4'-P energy: -48.214
tors. eta vs tors. theta energy: -78.402
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: 10, replica: 7
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -1039.190902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.190902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.857591 (E_RNA)
where:
Base-Base interactions energy: -680.312
where: short stacking energy: -304.161
Base-Backbone interact. energy: 1.440
local terms energy: -361.986199
where:
bonds (distance) C4'-P energy: -65.943
bonds (distance) P-C4' energy: -80.783
flat angles C4'-P-C4' energy: -90.985
flat angles P-C4'-P energy: -51.084
tors. eta vs tors. theta energy: -73.191
Dist. restrs. and SS energy: 1.667 (S_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: 87
Temperature: 0.900000
Total energy: -1712.460069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.460069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.563767 (E_RNA)
where:
Base-Base interactions energy: -1186.183
where: short stacking energy: -496.249
Base-Backbone interact. energy: -0.299
local terms energy: -527.081704
where:
bonds (distance) C4'-P energy: -93.462
bonds (distance) P-C4' energy: -97.813
flat angles C4'-P-C4' energy: -106.004
flat angles P-C4'-P energy: -75.784
tors. eta vs tors. theta energy: -154.018
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: 2, replica: 9
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1653.939314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.939314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.904924 (E_RNA)
where:
Base-Base interactions energy: -1113.626
where: short stacking energy: -503.710
Base-Backbone interact. energy: -0.634
local terms energy: -540.645287
where:
bonds (distance) C4'-P energy: -85.839
bonds (distance) P-C4' energy: -104.537
flat angles C4'-P-C4' energy: -110.658
flat angles P-C4'-P energy: -77.754
tors. eta vs tors. theta energy: -161.856
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: 10
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1536.339563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.339563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.633175 (E_RNA)
where:
Base-Base interactions energy: -1026.533
where: short stacking energy: -433.612
Base-Backbone interact. energy: 0.279
local terms energy: -511.379170
where:
bonds (distance) C4'-P energy: -104.027
bonds (distance) P-C4' energy: -95.226
flat angles C4'-P-C4' energy: -104.242
flat angles P-C4'-P energy: -69.323
tors. eta vs tors. theta energy: -138.562
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: 4, replica: 4
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1448.114388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.114388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.273677 (E_RNA)
where:
Base-Base interactions energy: -961.818
where: short stacking energy: -428.360
Base-Backbone interact. energy: -0.276
local terms energy: -487.179559
where:
bonds (distance) C4'-P energy: -88.587
bonds (distance) P-C4' energy: -95.088
flat angles C4'-P-C4' energy: -104.752
flat angles P-C4'-P energy: -68.989
tors. eta vs tors. theta energy: -129.764
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: 5, replica: 1
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1370.388226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.388226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.728072 (E_RNA)
where:
Base-Base interactions energy: -919.475
where: short stacking energy: -395.461
Base-Backbone interact. energy: -2.804
local terms energy: -449.448981
where:
bonds (distance) C4'-P energy: -83.443
bonds (distance) P-C4' energy: -92.326
flat angles C4'-P-C4' energy: -99.937
flat angles P-C4'-P energy: -55.378
tors. eta vs tors. theta energy: -118.364
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: 6, replica: 6
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1308.387315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.387315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.565903 (E_RNA)
where:
Base-Base interactions energy: -864.901
where: short stacking energy: -369.959
Base-Backbone interact. energy: -1.785
local terms energy: -442.880088
where:
bonds (distance) C4'-P energy: -97.180
bonds (distance) P-C4' energy: -80.767
flat angles C4'-P-C4' energy: -89.940
flat angles P-C4'-P energy: -62.087
tors. eta vs tors. theta energy: -112.906
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: 3
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -1250.565211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.565211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.182240 (E_RNA)
where:
Base-Base interactions energy: -831.268
where: short stacking energy: -357.095
Base-Backbone interact. energy: 1.502
local terms energy: -421.417040
where:
bonds (distance) C4'-P energy: -81.305
bonds (distance) P-C4' energy: -90.659
flat angles C4'-P-C4' energy: -92.125
flat angles P-C4'-P energy: -54.049
tors. eta vs tors. theta energy: -103.280
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: 2
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -1163.900985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.900985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.446546 (E_RNA)
where:
Base-Base interactions energy: -758.791
where: short stacking energy: -329.740
Base-Backbone interact. energy: -1.662
local terms energy: -404.993651
where:
bonds (distance) C4'-P energy: -78.643
bonds (distance) P-C4' energy: -72.743
flat angles C4'-P-C4' energy: -94.265
flat angles P-C4'-P energy: -72.362
tors. eta vs tors. theta energy: -86.981
Dist. restrs. and SS energy: 1.546 (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: 5
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -1071.276645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.276645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.260179 (E_RNA)
where:
Base-Base interactions energy: -736.736
where: short stacking energy: -311.829
Base-Backbone interact. energy: -1.014
local terms energy: -336.510532
where:
bonds (distance) C4'-P energy: -48.189
bonds (distance) P-C4' energy: -82.075
flat angles C4'-P-C4' energy: -82.545
flat angles P-C4'-P energy: -51.636
tors. eta vs tors. theta energy: -72.065
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: 10, replica: 7
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -1034.502053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.502053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.668949 (E_RNA)
where:
Base-Base interactions energy: -651.788
where: short stacking energy: -285.091
Base-Backbone interact. energy: 0.600
local terms energy: -386.481770
where:
bonds (distance) C4'-P energy: -74.993
bonds (distance) P-C4' energy: -84.471
flat angles C4'-P-C4' energy: -86.474
flat angles P-C4'-P energy: -62.781
tors. eta vs tors. theta energy: -77.763
Dist. restrs. and SS energy: 3.167 (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: 8
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1701.208576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.208576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.669434 (E_RNA)
where:
Base-Base interactions energy: -1176.580
where: short stacking energy: -510.237
Base-Backbone interact. energy: -1.352
local terms energy: -524.737744
where:
bonds (distance) C4'-P energy: -98.449
bonds (distance) P-C4' energy: -95.980
flat angles C4'-P-C4' energy: -109.849
flat angles P-C4'-P energy: -65.228
tors. eta vs tors. theta energy: -155.232
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: 2, replica: 9
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1668.061563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.061563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.783614 (E_RNA)
where:
Base-Base interactions energy: -1147.435
where: short stacking energy: -510.836
Base-Backbone interact. energy: -1.004
local terms energy: -520.344090
where:
bonds (distance) C4'-P energy: -94.512
bonds (distance) P-C4' energy: -97.478
flat angles C4'-P-C4' energy: -104.493
flat angles P-C4'-P energy: -66.375
tors. eta vs tors. theta energy: -157.487
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: 10
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1523.873038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.873038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.994993 (E_RNA)
where:
Base-Base interactions energy: -1008.948
where: short stacking energy: -439.923
Base-Backbone interact. energy: -0.471
local terms energy: -516.575750
where:
bonds (distance) C4'-P energy: -89.106
bonds (distance) P-C4' energy: -91.033
flat angles C4'-P-C4' energy: -112.545
flat angles P-C4'-P energy: -91.514
tors. eta vs tors. theta energy: -132.379
Dist. restrs. and SS energy: 2.122 (S_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: 88
Temperature: 1.050000
Total energy: -1440.792458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.792458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.096800 (E_RNA)
where:
Base-Base interactions energy: -954.664
where: short stacking energy: -417.866
Base-Backbone interact. energy: -0.611
local terms energy: -486.821553
where:
bonds (distance) C4'-P energy: -95.604
bonds (distance) P-C4' energy: -96.341
flat angles C4'-P-C4' energy: -97.901
flat angles P-C4'-P energy: -67.753
tors. eta vs tors. theta energy: -129.222
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: 5, replica: 1
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1394.090481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.090481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.859311 (E_RNA)
where:
Base-Base interactions energy: -944.949
where: short stacking energy: -401.667
Base-Backbone interact. energy: -0.893
local terms energy: -449.016671
where:
bonds (distance) C4'-P energy: -89.493
bonds (distance) P-C4' energy: -85.512
flat angles C4'-P-C4' energy: -95.549
flat angles P-C4'-P energy: -62.753
tors. eta vs tors. theta energy: -115.710
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: 6
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -1255.026244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.026244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.837572 (E_RNA)
where:
Base-Base interactions energy: -831.236
where: short stacking energy: -367.050
Base-Backbone interact. energy: -2.232
local terms energy: -423.370285
where:
bonds (distance) C4'-P energy: -83.064
bonds (distance) P-C4' energy: -79.852
flat angles C4'-P-C4' energy: -102.252
flat angles P-C4'-P energy: -56.441
tors. eta vs tors. theta energy: -101.761
Dist. restrs. and SS energy: 1.811 (S_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: 88
Temperature: 1.200000
Total energy: -1237.893877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.893877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.689543 (E_RNA)
where:
Base-Base interactions energy: -806.434
where: short stacking energy: -365.404
Base-Backbone interact. energy: -1.984
local terms energy: -431.271333
where:
bonds (distance) C4'-P energy: -82.690
bonds (distance) P-C4' energy: -87.987
flat angles C4'-P-C4' energy: -97.876
flat angles P-C4'-P energy: -65.787
tors. eta vs tors. theta energy: -96.932
Dist. restrs. and SS energy: 1.796 (S_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: 88
Temperature: 1.250000
Total energy: -1149.780568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.780568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.762747 (E_RNA)
where:
Base-Base interactions energy: -755.189
where: short stacking energy: -315.747
Base-Backbone interact. energy: -1.609
local terms energy: -394.965361
where:
bonds (distance) C4'-P energy: -79.484
bonds (distance) P-C4' energy: -87.605
flat angles C4'-P-C4' energy: -92.976
flat angles P-C4'-P energy: -51.041
tors. eta vs tors. theta energy: -83.859
Dist. restrs. and SS energy: 1.982 (S_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: 88
Temperature: 1.300000
Total energy: -1065.886804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.886804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.527705 (E_RNA)
where:
Base-Base interactions energy: -671.242
where: short stacking energy: -292.517
Base-Backbone interact. energy: 1.878
local terms energy: -399.163179
where:
bonds (distance) C4'-P energy: -87.622
bonds (distance) P-C4' energy: -86.891
flat angles C4'-P-C4' energy: -85.767
flat angles P-C4'-P energy: -59.548
tors. eta vs tors. theta energy: -79.335
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -1086.146904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.146904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.341816 (E_RNA)
where:
Base-Base interactions energy: -699.919
where: short stacking energy: -281.544
Base-Backbone interact. energy: 0.808
local terms energy: -389.231245
where:
bonds (distance) C4'-P energy: -105.178
bonds (distance) P-C4' energy: -76.596
flat angles C4'-P-C4' energy: -82.572
flat angles P-C4'-P energy: -41.625
tors. eta vs tors. theta energy: -83.261
Dist. restrs. and SS energy: 2.195 (S_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: 89
Temperature: 0.900000
Total energy: -1709.301433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.301433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.281720 (E_RNA)
where:
Base-Base interactions energy: -1184.555
where: short stacking energy: -489.984
Base-Backbone interact. energy: 0.788
local terms energy: -526.515249
where:
bonds (distance) C4'-P energy: -90.503
bonds (distance) P-C4' energy: -84.668
flat angles C4'-P-C4' energy: -117.115
flat angles P-C4'-P energy: -75.898
tors. eta vs tors. theta energy: -158.333
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: 2, replica: 9
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1669.073182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.073182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.226467 (E_RNA)
where:
Base-Base interactions energy: -1134.969
where: short stacking energy: -506.050
Base-Backbone interact. energy: 2.535
local terms energy: -537.792428
where:
bonds (distance) C4'-P energy: -99.471
bonds (distance) P-C4' energy: -102.054
flat angles C4'-P-C4' energy: -103.043
flat angles P-C4'-P energy: -67.255
tors. eta vs tors. theta energy: -165.969
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: 10
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1521.810491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.810491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.360974 (E_RNA)
where:
Base-Base interactions energy: -1036.180
where: short stacking energy: -450.482
Base-Backbone interact. energy: -1.791
local terms energy: -484.390080
where:
bonds (distance) C4'-P energy: -91.625
bonds (distance) P-C4' energy: -87.631
flat angles C4'-P-C4' energy: -112.329
flat angles P-C4'-P energy: -59.248
tors. eta vs tors. theta energy: -133.557
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: 4
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1410.436055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.436055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.119955 (E_RNA)
where:
Base-Base interactions energy: -968.454
where: short stacking energy: -441.081
Base-Backbone interact. energy: 0.238
local terms energy: -442.904375
where:
bonds (distance) C4'-P energy: -73.192
bonds (distance) P-C4' energy: -73.944
flat angles C4'-P-C4' energy: -97.913
flat angles P-C4'-P energy: -68.515
tors. eta vs tors. theta energy: -129.341
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: 1
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1384.667433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.667433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.607820 (E_RNA)
where:
Base-Base interactions energy: -926.641
where: short stacking energy: -405.739
Base-Backbone interact. energy: 0.098
local terms energy: -460.064263
where:
bonds (distance) C4'-P energy: -76.234
bonds (distance) P-C4' energy: -94.399
flat angles C4'-P-C4' energy: -92.687
flat angles P-C4'-P energy: -74.066
tors. eta vs tors. theta energy: -122.679
Dist. restrs. and SS energy: 1.940 (S_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: 89
Temperature: 1.150000
Total energy: -1324.062917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.062917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.052636 (E_RNA)
where:
Base-Base interactions energy: -899.952
where: short stacking energy: -380.134
Base-Backbone interact. energy: 2.007
local terms energy: -427.107794
where:
bonds (distance) C4'-P energy: -94.888
bonds (distance) P-C4' energy: -83.090
flat angles C4'-P-C4' energy: -91.634
flat angles P-C4'-P energy: -54.670
tors. eta vs tors. theta energy: -102.826
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: 3
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -1227.799807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.799807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.387152 (E_RNA)
where:
Base-Base interactions energy: -832.025
where: short stacking energy: -365.258
Base-Backbone interact. energy: 0.729
local terms energy: -398.090724
where:
bonds (distance) C4'-P energy: -65.016
bonds (distance) P-C4' energy: -87.376
flat angles C4'-P-C4' energy: -95.094
flat angles P-C4'-P energy: -50.937
tors. eta vs tors. theta energy: -99.668
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: 8, replica: 2
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -1158.580705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.580705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.418168 (E_RNA)
where:
Base-Base interactions energy: -756.410
where: short stacking energy: -339.745
Base-Backbone interact. energy: -0.084
local terms energy: -402.923627
where:
bonds (distance) C4'-P energy: -69.550
bonds (distance) P-C4' energy: -83.296
flat angles C4'-P-C4' energy: -97.265
flat angles P-C4'-P energy: -64.608
tors. eta vs tors. theta energy: -88.204
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: 9, replica: 7
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -1070.950575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.950575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.774378 (E_RNA)
where:
Base-Base interactions energy: -708.885
where: short stacking energy: -293.977
Base-Backbone interact. energy: -1.528
local terms energy: -361.361164
where:
bonds (distance) C4'-P energy: -77.351
bonds (distance) P-C4' energy: -74.716
flat angles C4'-P-C4' energy: -90.318
flat angles P-C4'-P energy: -47.021
tors. eta vs tors. theta energy: -71.955
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: 10, replica: 5
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -1099.209079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.209079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.742036 (E_RNA)
where:
Base-Base interactions energy: -717.234
where: short stacking energy: -323.959
Base-Backbone interact. energy: -2.199
local terms energy: -381.308932
where:
bonds (distance) C4'-P energy: -80.848
bonds (distance) P-C4' energy: -85.626
flat angles C4'-P-C4' energy: -65.683
flat angles P-C4'-P energy: -57.836
tors. eta vs tors. theta energy: -91.315
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: 90
Temperature: 0.900000
Total energy: -1689.609636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.609636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.207627 (E_RNA)
where:
Base-Base interactions energy: -1175.383
where: short stacking energy: -478.404
Base-Backbone interact. energy: 1.907
local terms energy: -516.731617
where:
bonds (distance) C4'-P energy: -99.091
bonds (distance) P-C4' energy: -101.450
flat angles C4'-P-C4' energy: -105.698
flat angles P-C4'-P energy: -69.192
tors. eta vs tors. theta energy: -141.301
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: 2, replica: 9
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1670.904187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.904187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.913896 (E_RNA)
where:
Base-Base interactions energy: -1138.982
where: short stacking energy: -499.660
Base-Backbone interact. energy: -0.510
local terms energy: -532.421559
where:
bonds (distance) C4'-P energy: -98.788
bonds (distance) P-C4' energy: -81.461
flat angles C4'-P-C4' energy: -117.071
flat angles P-C4'-P energy: -80.155
tors. eta vs tors. theta energy: -154.945
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: 3, replica: 10
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1503.927159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.927159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.799898 (E_RNA)
where:
Base-Base interactions energy: -1005.285
where: short stacking energy: -409.699
Base-Backbone interact. energy: -0.686
local terms energy: -498.828868
where:
bonds (distance) C4'-P energy: -101.074
bonds (distance) P-C4' energy: -101.245
flat angles C4'-P-C4' energy: -113.604
flat angles P-C4'-P energy: -60.102
tors. eta vs tors. theta energy: -122.804
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: 4, replica: 4
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1448.742659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.742659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.381551 (E_RNA)
where:
Base-Base interactions energy: -976.594
where: short stacking energy: -420.387
Base-Backbone interact. energy: 0.447
local terms energy: -473.235170
where:
bonds (distance) C4'-P energy: -99.794
bonds (distance) P-C4' energy: -89.772
flat angles C4'-P-C4' energy: -98.303
flat angles P-C4'-P energy: -58.456
tors. eta vs tors. theta energy: -126.911
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: 5, replica: 1
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1410.272255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.272255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.714955 (E_RNA)
where:
Base-Base interactions energy: -945.657
where: short stacking energy: -423.228
Base-Backbone interact. energy: 0.666
local terms energy: -466.724016
where:
bonds (distance) C4'-P energy: -92.380
bonds (distance) P-C4' energy: -82.932
flat angles C4'-P-C4' energy: -98.731
flat angles P-C4'-P energy: -64.441
tors. eta vs tors. theta energy: -128.241
Dist. restrs. and SS energy: 1.443 (S_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: 90
Temperature: 1.150000
Total energy: -1310.170537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.170537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.035823 (E_RNA)
where:
Base-Base interactions energy: -874.607
where: short stacking energy: -367.777
Base-Backbone interact. energy: 0.319
local terms energy: -436.747051
where:
bonds (distance) C4'-P energy: -81.136
bonds (distance) P-C4' energy: -81.474
flat angles C4'-P-C4' energy: -102.051
flat angles P-C4'-P energy: -73.252
tors. eta vs tors. theta energy: -98.834
Dist. restrs. and SS energy: 0.865 (S_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: 90
Temperature: 1.200000
Total energy: -1241.714979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.714979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.151864 (E_RNA)
where:
Base-Base interactions energy: -825.070
where: short stacking energy: -344.849
Base-Backbone interact. energy: -2.907
local terms energy: -415.174970
where:
bonds (distance) C4'-P energy: -73.685
bonds (distance) P-C4' energy: -81.204
flat angles C4'-P-C4' energy: -92.861
flat angles P-C4'-P energy: -73.182
tors. eta vs tors. theta energy: -94.244
Dist. restrs. and SS energy: 1.437 (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: 2
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -1117.463766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.463766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.891705 (E_RNA)
where:
Base-Base interactions energy: -755.819
where: short stacking energy: -327.091
Base-Backbone interact. energy: -1.706
local terms energy: -361.367487
where:
bonds (distance) C4'-P energy: -70.493
bonds (distance) P-C4' energy: -71.553
flat angles C4'-P-C4' energy: -84.987
flat angles P-C4'-P energy: -45.145
tors. eta vs tors. theta energy: -89.190
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: 5
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -1119.314220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.314220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.357457 (E_RNA)
where:
Base-Base interactions energy: -733.542
where: short stacking energy: -311.217
Base-Backbone interact. energy: -1.127
local terms energy: -386.688316
where:
bonds (distance) C4'-P energy: -81.950
bonds (distance) P-C4' energy: -81.514
flat angles C4'-P-C4' energy: -90.326
flat angles P-C4'-P energy: -53.592
tors. eta vs tors. theta energy: -79.307
Dist. restrs. and SS energy: 2.043 (S_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: 90
Temperature: 1.350000
Total energy: -1076.678096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.678096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.260020 (E_RNA)
where:
Base-Base interactions energy: -719.058
where: short stacking energy: -295.522
Base-Backbone interact. energy: -0.582
local terms energy: -358.620953
where:
bonds (distance) C4'-P energy: -84.653
bonds (distance) P-C4' energy: -65.600
flat angles C4'-P-C4' energy: -80.456
flat angles P-C4'-P energy: -57.730
tors. eta vs tors. theta energy: -70.182
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: 1, replica: 8
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1700.158205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.158205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.012897 (E_RNA)
where:
Base-Base interactions energy: -1192.047
where: short stacking energy: -484.758
Base-Backbone interact. energy: 2.005
local terms energy: -510.971857
where:
bonds (distance) C4'-P energy: -95.158
bonds (distance) P-C4' energy: -96.681
flat angles C4'-P-C4' energy: -107.718
flat angles P-C4'-P energy: -67.111
tors. eta vs tors. theta energy: -144.304
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: 2, replica: 9
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1679.715005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.715005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.801167 (E_RNA)
where:
Base-Base interactions energy: -1158.319
where: short stacking energy: -515.647
Base-Backbone interact. energy: -0.730
local terms energy: -521.752160
where:
bonds (distance) C4'-P energy: -93.063
bonds (distance) P-C4' energy: -97.619
flat angles C4'-P-C4' energy: -102.741
flat angles P-C4'-P energy: -70.763
tors. eta vs tors. theta energy: -157.567
Dist. restrs. and SS energy: 1.086 (S_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: 91
Temperature: 1.000000
Total energy: -1513.321299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.321299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.658760 (E_RNA)
where:
Base-Base interactions energy: -1024.214
where: short stacking energy: -449.304
Base-Backbone interact. energy: -0.681
local terms energy: -489.763674
where:
bonds (distance) C4'-P energy: -87.262
bonds (distance) P-C4' energy: -103.042
flat angles C4'-P-C4' energy: -106.906
flat angles P-C4'-P energy: -62.623
tors. eta vs tors. theta energy: -129.931
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: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1448.850912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.850912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.558130 (E_RNA)
where:
Base-Base interactions energy: -993.396
where: short stacking energy: -410.853
Base-Backbone interact. energy: -0.690
local terms energy: -455.472248
where:
bonds (distance) C4'-P energy: -81.551
bonds (distance) P-C4' energy: -79.555
flat angles C4'-P-C4' energy: -106.022
flat angles P-C4'-P energy: -70.219
tors. eta vs tors. theta energy: -118.125
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: 1
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1378.276298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.276298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.831771 (E_RNA)
where:
Base-Base interactions energy: -918.351
where: short stacking energy: -397.342
Base-Backbone interact. energy: 3.371
local terms energy: -464.851633
where:
bonds (distance) C4'-P energy: -97.772
bonds (distance) P-C4' energy: -88.072
flat angles C4'-P-C4' energy: -95.221
flat angles P-C4'-P energy: -65.257
tors. eta vs tors. theta energy: -118.530
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: 6, replica: 3
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -1244.318946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.318946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.125084 (E_RNA)
where:
Base-Base interactions energy: -827.101
where: short stacking energy: -363.356
Base-Backbone interact. energy: -2.553
local terms energy: -415.471297
where:
bonds (distance) C4'-P energy: -82.409
bonds (distance) P-C4' energy: -85.143
flat angles C4'-P-C4' energy: -95.439
flat angles P-C4'-P energy: -53.399
tors. eta vs tors. theta energy: -99.081
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: 7, replica: 6
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -1245.219425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.219425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.662496 (E_RNA)
where:
Base-Base interactions energy: -845.109
where: short stacking energy: -351.973
Base-Backbone interact. energy: -3.586
local terms energy: -396.966824
where:
bonds (distance) C4'-P energy: -70.955
bonds (distance) P-C4' energy: -70.442
flat angles C4'-P-C4' energy: -91.698
flat angles P-C4'-P energy: -61.306
tors. eta vs tors. theta energy: -102.567
Dist. restrs. and SS energy: 0.443 (S_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: 91
Temperature: 1.250000
Total energy: -1156.136160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.136160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.718398 (E_RNA)
where:
Base-Base interactions energy: -736.143
where: short stacking energy: -343.624
Base-Backbone interact. energy: 1.614
local terms energy: -424.190239
where:
bonds (distance) C4'-P energy: -80.336
bonds (distance) P-C4' energy: -93.158
flat angles C4'-P-C4' energy: -88.156
flat angles P-C4'-P energy: -70.888
tors. eta vs tors. theta energy: -91.652
Dist. restrs. and SS energy: 2.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -1126.145505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.145505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.618262 (E_RNA)
where:
Base-Base interactions energy: -716.133
where: short stacking energy: -304.839
Base-Backbone interact. energy: -1.514
local terms energy: -409.971778
where:
bonds (distance) C4'-P energy: -91.234
bonds (distance) P-C4' energy: -91.206
flat angles C4'-P-C4' energy: -94.024
flat angles P-C4'-P energy: -67.414
tors. eta vs tors. theta energy: -66.093
Dist. restrs. and SS energy: 1.473 (S_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: 91
Temperature: 1.350000
Total energy: -1049.411605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.402173 (E_RNA)
where:
Base-Base interactions energy: -657.392
where: short stacking energy: -267.474
Base-Backbone interact. energy: -1.289
local terms energy: -392.721148
where:
bonds (distance) C4'-P energy: -85.743
bonds (distance) P-C4' energy: -92.560
flat angles C4'-P-C4' energy: -75.396
flat angles P-C4'-P energy: -65.164
tors. eta vs tors. theta energy: -73.858
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: 1, replica: 8
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1688.105841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.105841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.975400 (E_RNA)
where:
Base-Base interactions energy: -1140.351
where: short stacking energy: -493.688
Base-Backbone interact. energy: 0.394
local terms energy: -549.017917
where:
bonds (distance) C4'-P energy: -100.726
bonds (distance) P-C4' energy: -109.429
flat angles C4'-P-C4' energy: -115.419
flat angles P-C4'-P energy: -76.208
tors. eta vs tors. theta energy: -147.237
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: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1654.546773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.546773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.184794 (E_RNA)
where:
Base-Base interactions energy: -1136.250
where: short stacking energy: -495.752
Base-Backbone interact. energy: 1.713
local terms energy: -520.647490
where:
bonds (distance) C4'-P energy: -95.635
bonds (distance) P-C4' energy: -94.600
flat angles C4'-P-C4' energy: -109.287
flat angles P-C4'-P energy: -69.523
tors. eta vs tors. theta energy: -151.602
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: 3, replica: 10
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1480.836727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.836727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.509542 (E_RNA)
where:
Base-Base interactions energy: -1002.285
where: short stacking energy: -438.156
Base-Backbone interact. energy: 0.003
local terms energy: -479.227871
where:
bonds (distance) C4'-P energy: -94.820
bonds (distance) P-C4' energy: -85.068
flat angles C4'-P-C4' energy: -101.754
flat angles P-C4'-P energy: -67.693
tors. eta vs tors. theta energy: -129.893
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: 4, replica: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1404.923131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.923131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.526594 (E_RNA)
where:
Base-Base interactions energy: -945.472
where: short stacking energy: -434.705
Base-Backbone interact. energy: -2.165
local terms energy: -458.889367
where:
bonds (distance) C4'-P energy: -92.570
bonds (distance) P-C4' energy: -94.697
flat angles C4'-P-C4' energy: -96.482
flat angles P-C4'-P energy: -58.934
tors. eta vs tors. theta energy: -116.207
Dist. restrs. and SS energy: 1.603 (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: 1
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1374.811383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.811383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.958706 (E_RNA)
where:
Base-Base interactions energy: -916.918
where: short stacking energy: -413.359
Base-Backbone interact. energy: -1.420
local terms energy: -457.620594
where:
bonds (distance) C4'-P energy: -91.520
bonds (distance) P-C4' energy: -77.087
flat angles C4'-P-C4' energy: -103.030
flat angles P-C4'-P energy: -60.489
tors. eta vs tors. theta energy: -125.495
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: 6, replica: 3
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -1255.104886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.104886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.590435 (E_RNA)
where:
Base-Base interactions energy: -831.871
where: short stacking energy: -362.913
Base-Backbone interact. energy: -2.038
local terms energy: -422.680723
where:
bonds (distance) C4'-P energy: -74.107
bonds (distance) P-C4' energy: -93.456
flat angles C4'-P-C4' energy: -88.914
flat angles P-C4'-P energy: -59.098
tors. eta vs tors. theta energy: -107.105
Dist. restrs. and SS energy: 1.486 (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: 6
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -1270.480069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.480069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.130813 (E_RNA)
where:
Base-Base interactions energy: -833.656
where: short stacking energy: -360.230
Base-Backbone interact. energy: -0.195
local terms energy: -438.279634
where:
bonds (distance) C4'-P energy: -69.229
bonds (distance) P-C4' energy: -86.242
flat angles C4'-P-C4' energy: -102.083
flat angles P-C4'-P energy: -71.282
tors. eta vs tors. theta energy: -109.444
Dist. restrs. and SS energy: 1.651 (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: 5
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -1118.231380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.231380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.766316 (E_RNA)
where:
Base-Base interactions energy: -731.543
where: short stacking energy: -304.243
Base-Backbone interact. energy: -0.780
local terms energy: -387.443757
where:
bonds (distance) C4'-P energy: -93.650
bonds (distance) P-C4' energy: -78.223
flat angles C4'-P-C4' energy: -91.030
flat angles P-C4'-P energy: -50.875
tors. eta vs tors. theta energy: -73.666
Dist. restrs. and SS energy: 1.535 (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: 7
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -1105.672175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.672175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.325398 (E_RNA)
where:
Base-Base interactions energy: -736.131
where: short stacking energy: -319.627
Base-Backbone interact. energy: -0.319
local terms energy: -370.875432
where:
bonds (distance) C4'-P energy: -77.971
bonds (distance) P-C4' energy: -62.313
flat angles C4'-P-C4' energy: -88.119
flat angles P-C4'-P energy: -58.744
tors. eta vs tors. theta energy: -83.729
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -1082.819654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.819654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.838966 (E_RNA)
where:
Base-Base interactions energy: -715.481
where: short stacking energy: -310.292
Base-Backbone interact. energy: -0.607
local terms energy: -369.751521
where:
bonds (distance) C4'-P energy: -74.886
bonds (distance) P-C4' energy: -72.071
flat angles C4'-P-C4' energy: -82.704
flat angles P-C4'-P energy: -54.967
tors. eta vs tors. theta energy: -85.125
Dist. restrs. and SS energy: 3.019 (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: 8
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1678.605021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.605021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.631273 (E_RNA)
where:
Base-Base interactions energy: -1160.002
where: short stacking energy: -473.440
Base-Backbone interact. energy: 1.302
local terms energy: -520.930736
where:
bonds (distance) C4'-P energy: -91.214
bonds (distance) P-C4' energy: -110.210
flat angles C4'-P-C4' energy: -109.081
flat angles P-C4'-P energy: -71.580
tors. eta vs tors. theta energy: -138.846
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: 2, replica: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1639.893405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.893405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.916719 (E_RNA)
where:
Base-Base interactions energy: -1120.540
where: short stacking energy: -497.635
Base-Backbone interact. energy: 1.240
local terms energy: -521.616426
where:
bonds (distance) C4'-P energy: -86.469
bonds (distance) P-C4' energy: -97.232
flat angles C4'-P-C4' energy: -113.496
flat angles P-C4'-P energy: -67.630
tors. eta vs tors. theta energy: -156.789
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: 3, replica: 10
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1461.282965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.282965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.759640 (E_RNA)
where:
Base-Base interactions energy: -975.340
where: short stacking energy: -443.326
Base-Backbone interact. energy: -1.054
local terms energy: -486.365423
where:
bonds (distance) C4'-P energy: -92.645
bonds (distance) P-C4' energy: -87.612
flat angles C4'-P-C4' energy: -111.995
flat angles P-C4'-P energy: -61.419
tors. eta vs tors. theta energy: -132.695
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: 4, replica: 4
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1409.974647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.974647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.554125 (E_RNA)
where:
Base-Base interactions energy: -915.524
where: short stacking energy: -414.138
Base-Backbone interact. energy: -2.029
local terms energy: -493.001496
where:
bonds (distance) C4'-P energy: -92.064
bonds (distance) P-C4' energy: -95.725
flat angles C4'-P-C4' energy: -99.867
flat angles P-C4'-P energy: -79.727
tors. eta vs tors. theta energy: -125.618
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: 5, replica: 1
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1341.699141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.699141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.241990 (E_RNA)
where:
Base-Base interactions energy: -878.987
where: short stacking energy: -380.091
Base-Backbone interact. energy: -0.583
local terms energy: -463.672776
where:
bonds (distance) C4'-P energy: -91.013
bonds (distance) P-C4' energy: -82.986
flat angles C4'-P-C4' energy: -95.534
flat angles P-C4'-P energy: -73.638
tors. eta vs tors. theta energy: -120.500
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: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -1334.881410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.881410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.969368 (E_RNA)
where:
Base-Base interactions energy: -925.292
where: short stacking energy: -379.168
Base-Backbone interact. energy: 0.344
local terms energy: -411.021485
where:
bonds (distance) C4'-P energy: -82.114
bonds (distance) P-C4' energy: -88.338
flat angles C4'-P-C4' energy: -95.825
flat angles P-C4'-P energy: -41.014
tors. eta vs tors. theta energy: -103.731
Dist. restrs. and SS energy: 1.088 (S_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: 93
Temperature: 1.200000
Total energy: -1248.458846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.458846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.941269 (E_RNA)
where:
Base-Base interactions energy: -813.703
where: short stacking energy: -340.196
Base-Backbone interact. energy: -0.264
local terms energy: -435.974622
where:
bonds (distance) C4'-P energy: -82.848
bonds (distance) P-C4' energy: -89.631
flat angles C4'-P-C4' energy: -90.888
flat angles P-C4'-P energy: -64.735
tors. eta vs tors. theta energy: -107.873
Dist. restrs. and SS energy: 1.482 (S_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: 93
Temperature: 1.250000
Total energy: -1139.343475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.343475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.065850 (E_RNA)
where:
Base-Base interactions energy: -732.522
where: short stacking energy: -327.515
Base-Backbone interact. energy: -0.839
local terms energy: -407.704428
where:
bonds (distance) C4'-P energy: -68.730
bonds (distance) P-C4' energy: -89.776
flat angles C4'-P-C4' energy: -86.213
flat angles P-C4'-P energy: -70.434
tors. eta vs tors. theta energy: -92.551
Dist. restrs. and SS energy: 1.722 (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: 5
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -1093.217432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.217432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.598909 (E_RNA)
where:
Base-Base interactions energy: -734.078
where: short stacking energy: -323.373
Base-Backbone interact. energy: 1.381
local terms energy: -362.902398
where:
bonds (distance) C4'-P energy: -70.430
bonds (distance) P-C4' energy: -78.635
flat angles C4'-P-C4' energy: -90.039
flat angles P-C4'-P energy: -45.403
tors. eta vs tors. theta energy: -78.397
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -1062.380655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.380655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.664738 (E_RNA)
where:
Base-Base interactions energy: -694.810
where: short stacking energy: -294.170
Base-Backbone interact. energy: 2.599
local terms energy: -371.453639
where:
bonds (distance) C4'-P energy: -69.163
bonds (distance) P-C4' energy: -100.689
flat angles C4'-P-C4' energy: -87.650
flat angles P-C4'-P energy: -49.336
tors. eta vs tors. theta energy: -64.616
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: 1, replica: 8
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1703.309820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.309820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.498801 (E_RNA)
where:
Base-Base interactions energy: -1178.240
where: short stacking energy: -492.370
Base-Backbone interact. energy: -1.239
local terms energy: -525.019962
where:
bonds (distance) C4'-P energy: -108.814
bonds (distance) P-C4' energy: -93.135
flat angles C4'-P-C4' energy: -107.957
flat angles P-C4'-P energy: -72.193
tors. eta vs tors. theta energy: -142.920
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: 9
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1688.180204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.180204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.256598 (E_RNA)
where:
Base-Base interactions energy: -1147.808
where: short stacking energy: -495.102
Base-Backbone interact. energy: -1.527
local terms energy: -539.920990
where:
bonds (distance) C4'-P energy: -106.528
bonds (distance) P-C4' energy: -95.046
flat angles C4'-P-C4' energy: -118.071
flat angles P-C4'-P energy: -67.611
tors. eta vs tors. theta energy: -152.665
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: 3, replica: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1508.801321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.801321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.652476 (E_RNA)
where:
Base-Base interactions energy: -995.716
where: short stacking energy: -437.132
Base-Backbone interact. energy: -0.588
local terms energy: -514.348390
where:
bonds (distance) C4'-P energy: -93.615
bonds (distance) P-C4' energy: -106.673
flat angles C4'-P-C4' energy: -105.774
flat angles P-C4'-P energy: -77.947
tors. eta vs tors. theta energy: -130.340
Dist. restrs. and SS energy: 1.851 (S_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: 94
Temperature: 1.050000
Total energy: -1390.064659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.064659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.563343 (E_RNA)
where:
Base-Base interactions energy: -925.889
where: short stacking energy: -402.822
Base-Backbone interact. energy: -1.092
local terms energy: -463.581935
where:
bonds (distance) C4'-P energy: -80.707
bonds (distance) P-C4' energy: -92.877
flat angles C4'-P-C4' energy: -105.296
flat angles P-C4'-P energy: -62.758
tors. eta vs tors. theta energy: -121.943
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: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1337.885228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.885228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.198340 (E_RNA)
where:
Base-Base interactions energy: -885.326
where: short stacking energy: -370.829
Base-Backbone interact. energy: -1.485
local terms energy: -452.387207
where:
bonds (distance) C4'-P energy: -92.633
bonds (distance) P-C4' energy: -86.187
flat angles C4'-P-C4' energy: -105.925
flat angles P-C4'-P energy: -58.938
tors. eta vs tors. theta energy: -108.705
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: 6, replica: 6
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -1334.413224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.413224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.467526 (E_RNA)
where:
Base-Base interactions energy: -896.271
where: short stacking energy: -376.515
Base-Backbone interact. energy: -3.972
local terms energy: -435.224114
where:
bonds (distance) C4'-P energy: -92.778
bonds (distance) P-C4' energy: -94.640
flat angles C4'-P-C4' energy: -85.846
flat angles P-C4'-P energy: -51.960
tors. eta vs tors. theta energy: -110.001
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: 3
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -1198.214503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.214503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.803708 (E_RNA)
where:
Base-Base interactions energy: -777.714
where: short stacking energy: -327.338
Base-Backbone interact. energy: 0.457
local terms energy: -422.546129
where:
bonds (distance) C4'-P energy: -78.676
bonds (distance) P-C4' energy: -96.280
flat angles C4'-P-C4' energy: -87.352
flat angles P-C4'-P energy: -63.979
tors. eta vs tors. theta energy: -96.260
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: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -1123.977312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.977312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.396485 (E_RNA)
where:
Base-Base interactions energy: -726.108
where: short stacking energy: -315.468
Base-Backbone interact. energy: -1.005
local terms energy: -398.283491
where:
bonds (distance) C4'-P energy: -78.145
bonds (distance) P-C4' energy: -80.866
flat angles C4'-P-C4' energy: -94.012
flat angles P-C4'-P energy: -66.525
tors. eta vs tors. theta energy: -78.735
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: 5
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -1099.486108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.486108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.570613 (E_RNA)
where:
Base-Base interactions energy: -725.297
where: short stacking energy: -302.857
Base-Backbone interact. energy: -0.607
local terms energy: -375.666711
where:
bonds (distance) C4'-P energy: -79.206
bonds (distance) P-C4' energy: -81.718
flat angles C4'-P-C4' energy: -74.663
flat angles P-C4'-P energy: -60.534
tors. eta vs tors. theta energy: -79.546
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: 10, replica: 2
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -1058.947699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.947699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.319431 (E_RNA)
where:
Base-Base interactions energy: -688.086
where: short stacking energy: -290.984
Base-Backbone interact. energy: 1.312
local terms energy: -373.545383
where:
bonds (distance) C4'-P energy: -83.626
bonds (distance) P-C4' energy: -71.423
flat angles C4'-P-C4' energy: -85.876
flat angles P-C4'-P energy: -59.014
tors. eta vs tors. theta energy: -73.607
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: 1, replica: 8
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1696.647439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.647439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.705298 (E_RNA)
where:
Base-Base interactions energy: -1163.362
where: short stacking energy: -501.702
Base-Backbone interact. energy: -1.123
local terms energy: -533.220831
where:
bonds (distance) C4'-P energy: -99.053
bonds (distance) P-C4' energy: -103.851
flat angles C4'-P-C4' energy: -104.600
flat angles P-C4'-P energy: -76.248
tors. eta vs tors. theta energy: -149.469
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: 2, replica: 9
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1683.377947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.377947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.269399 (E_RNA)
where:
Base-Base interactions energy: -1162.624
where: short stacking energy: -485.304
Base-Backbone interact. energy: -0.775
local terms energy: -520.870392
where:
bonds (distance) C4'-P energy: -85.649
bonds (distance) P-C4' energy: -101.595
flat angles C4'-P-C4' energy: -110.537
flat angles P-C4'-P energy: -73.349
tors. eta vs tors. theta energy: -149.739
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: 10
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1477.480188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.480188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.860153 (E_RNA)
where:
Base-Base interactions energy: -1024.212
where: short stacking energy: -445.876
Base-Backbone interact. energy: -2.201
local terms energy: -452.446560
where:
bonds (distance) C4'-P energy: -95.826
bonds (distance) P-C4' energy: -78.959
flat angles C4'-P-C4' energy: -92.004
flat angles P-C4'-P energy: -67.843
tors. eta vs tors. theta energy: -117.815
Dist. restrs. and SS energy: 1.380 (S_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: -1399.922848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.922848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.267565 (E_RNA)
where:
Base-Base interactions energy: -935.960
where: short stacking energy: -425.243
Base-Backbone interact. energy: -0.483
local terms energy: -464.824719
where:
bonds (distance) C4'-P energy: -79.442
bonds (distance) P-C4' energy: -90.838
flat angles C4'-P-C4' energy: -101.565
flat angles P-C4'-P energy: -72.728
tors. eta vs tors. theta energy: -120.252
Dist. restrs. and SS energy: 1.345 (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: 1
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1380.519207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.519207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.166900 (E_RNA)
where:
Base-Base interactions energy: -910.093
where: short stacking energy: -392.383
Base-Backbone interact. energy: -1.540
local terms energy: -470.533642
where:
bonds (distance) C4'-P energy: -94.752
bonds (distance) P-C4' energy: -90.420
flat angles C4'-P-C4' energy: -95.902
flat angles P-C4'-P energy: -68.297
tors. eta vs tors. theta energy: -121.162
Dist. restrs. and SS energy: 1.648 (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: 3
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -1257.712149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.712149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.387399 (E_RNA)
where:
Base-Base interactions energy: -856.710
where: short stacking energy: -391.184
Base-Backbone interact. energy: -1.314
local terms energy: -400.363771
where:
bonds (distance) C4'-P energy: -65.401
bonds (distance) P-C4' energy: -81.493
flat angles C4'-P-C4' energy: -83.225
flat angles P-C4'-P energy: -68.997
tors. eta vs tors. theta energy: -101.248
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: 7, replica: 6
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -1268.086800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.086800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.294860 (E_RNA)
where:
Base-Base interactions energy: -825.794
where: short stacking energy: -350.015
Base-Backbone interact. energy: -0.593
local terms energy: -442.908156
where:
bonds (distance) C4'-P energy: -79.320
bonds (distance) P-C4' energy: -92.383
flat angles C4'-P-C4' energy: -107.511
flat angles P-C4'-P energy: -68.244
tors. eta vs tors. theta energy: -95.450
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: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -1138.742729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.742729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.151254 (E_RNA)
where:
Base-Base interactions energy: -762.562
where: short stacking energy: -346.531
Base-Backbone interact. energy: -1.806
local terms energy: -375.782938
where:
bonds (distance) C4'-P energy: -69.363
bonds (distance) P-C4' energy: -80.480
flat angles C4'-P-C4' energy: -76.992
flat angles P-C4'-P energy: -50.482
tors. eta vs tors. theta energy: -98.466
Dist. restrs. and SS energy: 1.409 (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: 5
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -1076.722099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.722099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.743885 (E_RNA)
where:
Base-Base interactions energy: -699.522
where: short stacking energy: -319.744
Base-Backbone interact. energy: -1.309
local terms energy: -376.912913
where:
bonds (distance) C4'-P energy: -63.426
bonds (distance) P-C4' energy: -83.742
flat angles C4'-P-C4' energy: -83.994
flat angles P-C4'-P energy: -53.391
tors. eta vs tors. theta energy: -92.360
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -1065.671254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.671254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.221724 (E_RNA)
where:
Base-Base interactions energy: -693.934
where: short stacking energy: -294.239
Base-Backbone interact. energy: -1.656
local terms energy: -374.631789
where:
bonds (distance) C4'-P energy: -78.514
bonds (distance) P-C4' energy: -68.940
flat angles C4'-P-C4' energy: -83.405
flat angles P-C4'-P energy: -67.382
tors. eta vs tors. theta energy: -76.391
Dist. restrs. and SS energy: 4.550 (S_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: 96
Temperature: 0.900000
Total energy: -1707.817298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.817298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.204908 (E_RNA)
where:
Base-Base interactions energy: -1175.784
where: short stacking energy: -519.259
Base-Backbone interact. energy: -1.489
local terms energy: -531.932023
where:
bonds (distance) C4'-P energy: -97.473
bonds (distance) P-C4' energy: -93.196
flat angles C4'-P-C4' energy: -113.391
flat angles P-C4'-P energy: -72.600
tors. eta vs tors. theta energy: -155.272
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: 2, replica: 8
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1686.549014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.549014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.389519 (E_RNA)
where:
Base-Base interactions energy: -1160.403
where: short stacking energy: -494.070
Base-Backbone interact. energy: -0.899
local terms energy: -527.087550
where:
bonds (distance) C4'-P energy: -97.793
bonds (distance) P-C4' energy: -100.789
flat angles C4'-P-C4' energy: -103.505
flat angles P-C4'-P energy: -76.473
tors. eta vs tors. theta energy: -148.528
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: 3, replica: 10
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1513.782815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.782815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.983598 (E_RNA)
where:
Base-Base interactions energy: -1016.146
where: short stacking energy: -443.405
Base-Backbone interact. energy: -2.458
local terms energy: -495.379670
where:
bonds (distance) C4'-P energy: -94.905
bonds (distance) P-C4' energy: -81.922
flat angles C4'-P-C4' energy: -108.952
flat angles P-C4'-P energy: -80.869
tors. eta vs tors. theta energy: -128.732
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: 4, replica: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1411.182651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.182651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.065910 (E_RNA)
where:
Base-Base interactions energy: -958.088
where: short stacking energy: -402.866
Base-Backbone interact. energy: -2.134
local terms energy: -451.843507
where:
bonds (distance) C4'-P energy: -87.239
bonds (distance) P-C4' energy: -89.987
flat angles C4'-P-C4' energy: -95.564
flat angles P-C4'-P energy: -55.416
tors. eta vs tors. theta energy: -123.637
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: 1
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -1360.529696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.529696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.716087 (E_RNA)
where:
Base-Base interactions energy: -909.360
where: short stacking energy: -360.856
Base-Backbone interact. energy: -1.127
local terms energy: -451.228950
where:
bonds (distance) C4'-P energy: -83.073
bonds (distance) P-C4' energy: -91.127
flat angles C4'-P-C4' energy: -109.042
flat angles P-C4'-P energy: -66.226
tors. eta vs tors. theta energy: -101.762
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: 6, replica: 3
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -1239.651159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.651159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.631104 (E_RNA)
where:
Base-Base interactions energy: -823.900
where: short stacking energy: -357.227
Base-Backbone interact. energy: -0.663
local terms energy: -416.067445
where:
bonds (distance) C4'-P energy: -75.325
bonds (distance) P-C4' energy: -89.042
flat angles C4'-P-C4' energy: -95.055
flat angles P-C4'-P energy: -54.101
tors. eta vs tors. theta energy: -102.544
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: 6
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -1252.494355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.494355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.696395 (E_RNA)
where:
Base-Base interactions energy: -821.138
where: short stacking energy: -334.387
Base-Backbone interact. energy: -1.606
local terms energy: -430.953049
where:
bonds (distance) C4'-P energy: -101.011
bonds (distance) P-C4' energy: -86.904
flat angles C4'-P-C4' energy: -87.895
flat angles P-C4'-P energy: -59.970
tors. eta vs tors. theta energy: -95.173
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: 7
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -1117.862857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.862857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.769260 (E_RNA)
where:
Base-Base interactions energy: -742.270
where: short stacking energy: -329.194
Base-Backbone interact. energy: 0.512
local terms energy: -377.011488
where:
bonds (distance) C4'-P energy: -72.835
bonds (distance) P-C4' energy: -80.083
flat angles C4'-P-C4' energy: -91.100
flat angles P-C4'-P energy: -37.827
tors. eta vs tors. theta energy: -95.167
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: 9, replica: 5
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -1041.112409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.112409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.920296 (E_RNA)
where:
Base-Base interactions energy: -697.962
where: short stacking energy: -303.843
Base-Backbone interact. energy: -0.919
local terms energy: -344.039556
where:
bonds (distance) C4'-P energy: -68.471
bonds (distance) P-C4' energy: -73.459
flat angles C4'-P-C4' energy: -73.914
flat angles P-C4'-P energy: -58.206
tors. eta vs tors. theta energy: -69.990
Dist. restrs. and SS energy: 1.808 (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: 2
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -1059.677644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.677644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.386459 (E_RNA)
where:
Base-Base interactions energy: -696.096
where: short stacking energy: -290.366
Base-Backbone interact. energy: 1.282
local terms energy: -366.572174
where:
bonds (distance) C4'-P energy: -81.554
bonds (distance) P-C4' energy: -81.699
flat angles C4'-P-C4' energy: -82.638
flat angles P-C4'-P energy: -49.244
tors. eta vs tors. theta energy: -71.438
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: 1, replica: 9
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1709.714803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.714803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.742040 (E_RNA)
where:
Base-Base interactions energy: -1151.495
where: short stacking energy: -504.558
Base-Backbone interact. energy: -2.943
local terms energy: -556.304844
where:
bonds (distance) C4'-P energy: -100.550
bonds (distance) P-C4' energy: -101.986
flat angles C4'-P-C4' energy: -121.050
flat angles P-C4'-P energy: -69.264
tors. eta vs tors. theta energy: -163.454
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: 2, replica: 8
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1643.735389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.735389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.088779 (E_RNA)
where:
Base-Base interactions energy: -1141.153
where: short stacking energy: -504.894
Base-Backbone interact. energy: -1.640
local terms energy: -503.296031
where:
bonds (distance) C4'-P energy: -82.318
bonds (distance) P-C4' energy: -93.662
flat angles C4'-P-C4' energy: -104.591
flat angles P-C4'-P energy: -72.111
tors. eta vs tors. theta energy: -150.615
Dist. restrs. and SS energy: 2.353 (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: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1507.365634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.365634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.492173 (E_RNA)
where:
Base-Base interactions energy: -1004.871
where: short stacking energy: -438.485
Base-Backbone interact. energy: -2.086
local terms energy: -501.534890
where:
bonds (distance) C4'-P energy: -91.566
bonds (distance) P-C4' energy: -94.980
flat angles C4'-P-C4' energy: -109.631
flat angles P-C4'-P energy: -70.619
tors. eta vs tors. theta energy: -134.739
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: 4, replica: 4
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1408.609144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.609144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.426752 (E_RNA)
where:
Base-Base interactions energy: -955.299
where: short stacking energy: -408.086
Base-Backbone interact. energy: 0.405
local terms energy: -454.532167
where:
bonds (distance) C4'-P energy: -91.332
bonds (distance) P-C4' energy: -89.738
flat angles C4'-P-C4' energy: -100.388
flat angles P-C4'-P energy: -53.549
tors. eta vs tors. theta energy: -119.525
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: 1
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1397.570075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.570075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.029492 (E_RNA)
where:
Base-Base interactions energy: -930.244
where: short stacking energy: -409.510
Base-Backbone interact. energy: 2.722
local terms energy: -472.507306
where:
bonds (distance) C4'-P energy: -90.475
bonds (distance) P-C4' energy: -94.434
flat angles C4'-P-C4' energy: -86.056
flat angles P-C4'-P energy: -74.310
tors. eta vs tors. theta energy: -127.233
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: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1301.978920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.978920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.801668 (E_RNA)
where:
Base-Base interactions energy: -874.384
where: short stacking energy: -387.604
Base-Backbone interact. energy: -1.620
local terms energy: -426.797526
where:
bonds (distance) C4'-P energy: -62.606
bonds (distance) P-C4' energy: -85.421
flat angles C4'-P-C4' energy: -88.460
flat angles P-C4'-P energy: -73.542
tors. eta vs tors. theta energy: -116.768
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: 7, replica: 3
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -1246.552095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.552095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.357478 (E_RNA)
where:
Base-Base interactions energy: -820.572
where: short stacking energy: -344.832
Base-Backbone interact. energy: 0.498
local terms energy: -428.283670
where:
bonds (distance) C4'-P energy: -67.418
bonds (distance) P-C4' energy: -96.314
flat angles C4'-P-C4' energy: -106.099
flat angles P-C4'-P energy: -60.209
tors. eta vs tors. theta energy: -98.243
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: 8, replica: 7
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -1135.120307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.120307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.723057 (E_RNA)
where:
Base-Base interactions energy: -734.873
where: short stacking energy: -317.012
Base-Backbone interact. energy: 1.139
local terms energy: -402.988886
where:
bonds (distance) C4'-P energy: -73.419
bonds (distance) P-C4' energy: -90.606
flat angles C4'-P-C4' energy: -101.871
flat angles P-C4'-P energy: -46.308
tors. eta vs tors. theta energy: -90.785
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -1032.999811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.999811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.661330 (E_RNA)
where:
Base-Base interactions energy: -650.205
where: short stacking energy: -272.625
Base-Backbone interact. energy: 0.035
local terms energy: -384.491232
where:
bonds (distance) C4'-P energy: -84.581
bonds (distance) P-C4' energy: -85.770
flat angles C4'-P-C4' energy: -88.498
flat angles P-C4'-P energy: -55.682
tors. eta vs tors. theta energy: -69.960
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: 10, replica: 2
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -1074.621887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.621887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.621107 (E_RNA)
where:
Base-Base interactions energy: -698.909
where: short stacking energy: -284.368
Base-Backbone interact. energy: -1.465
local terms energy: -377.247886
where:
bonds (distance) C4'-P energy: -63.717
bonds (distance) P-C4' energy: -82.075
flat angles C4'-P-C4' energy: -92.678
flat angles P-C4'-P energy: -63.112
tors. eta vs tors. theta energy: -75.666
Dist. restrs. and SS energy: 2.999 (S_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: 98
Temperature: 0.900000
Total energy: -1702.295270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.295270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.699787 (E_RNA)
where:
Base-Base interactions energy: -1153.439
where: short stacking energy: -509.254
Base-Backbone interact. energy: -2.272
local terms energy: -547.988785
where:
bonds (distance) C4'-P energy: -92.339
bonds (distance) P-C4' energy: -98.263
flat angles C4'-P-C4' energy: -120.775
flat angles P-C4'-P energy: -73.951
tors. eta vs tors. theta energy: -162.660
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: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1635.797543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.797543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.382649 (E_RNA)
where:
Base-Base interactions energy: -1123.710
where: short stacking energy: -453.764
Base-Backbone interact. energy: -4.098
local terms energy: -509.574581
where:
bonds (distance) C4'-P energy: -90.456
bonds (distance) P-C4' energy: -101.533
flat angles C4'-P-C4' energy: -105.158
flat angles P-C4'-P energy: -73.290
tors. eta vs tors. theta energy: -139.138
Dist. restrs. and SS energy: 1.585 (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: 10
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1484.456181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.568518 (E_RNA)
where:
Base-Base interactions energy: -973.648
where: short stacking energy: -449.385
Base-Backbone interact. energy: -0.688
local terms energy: -511.232847
where:
bonds (distance) C4'-P energy: -96.325
bonds (distance) P-C4' energy: -94.415
flat angles C4'-P-C4' energy: -117.107
flat angles P-C4'-P energy: -70.760
tors. eta vs tors. theta energy: -132.625
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: 4
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1399.942644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.942644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.825736 (E_RNA)
where:
Base-Base interactions energy: -945.512
where: short stacking energy: -424.153
Base-Backbone interact. energy: 1.335
local terms energy: -456.649376
where:
bonds (distance) C4'-P energy: -86.236
bonds (distance) P-C4' energy: -72.386
flat angles C4'-P-C4' energy: -99.897
flat angles P-C4'-P energy: -69.253
tors. eta vs tors. theta energy: -128.877
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: 1
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1376.768880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.768880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.896937 (E_RNA)
where:
Base-Base interactions energy: -923.463
where: short stacking energy: -389.687
Base-Backbone interact. energy: 0.151
local terms energy: -454.585654
where:
bonds (distance) C4'-P energy: -76.147
bonds (distance) P-C4' energy: -101.039
flat angles C4'-P-C4' energy: -88.183
flat angles P-C4'-P energy: -70.104
tors. eta vs tors. theta energy: -119.113
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: 6, replica: 6
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1298.397936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.397936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.369155 (E_RNA)
where:
Base-Base interactions energy: -852.665
where: short stacking energy: -354.963
Base-Backbone interact. energy: -2.834
local terms energy: -443.870409
where:
bonds (distance) C4'-P energy: -74.181
bonds (distance) P-C4' energy: -94.193
flat angles C4'-P-C4' energy: -90.006
flat angles P-C4'-P energy: -67.291
tors. eta vs tors. theta energy: -118.199
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: 7, replica: 3
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -1242.409183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.409183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.192331 (E_RNA)
where:
Base-Base interactions energy: -826.680
where: short stacking energy: -349.622
Base-Backbone interact. energy: -0.088
local terms energy: -416.424383
where:
bonds (distance) C4'-P energy: -91.496
bonds (distance) P-C4' energy: -69.509
flat angles C4'-P-C4' energy: -95.440
flat angles P-C4'-P energy: -63.042
tors. eta vs tors. theta energy: -96.937
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: 7
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -1109.365652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.365652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.788562 (E_RNA)
where:
Base-Base interactions energy: -720.170
where: short stacking energy: -319.877
Base-Backbone interact. energy: 0.298
local terms energy: -391.916515
where:
bonds (distance) C4'-P energy: -77.729
bonds (distance) P-C4' energy: -82.555
flat angles C4'-P-C4' energy: -85.434
flat angles P-C4'-P energy: -61.368
tors. eta vs tors. theta energy: -84.831
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -1143.731055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.731055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.577233 (E_RNA)
where:
Base-Base interactions energy: -735.597
where: short stacking energy: -322.461
Base-Backbone interact. energy: -1.666
local terms energy: -409.314396
where:
bonds (distance) C4'-P energy: -66.779
bonds (distance) P-C4' energy: -91.104
flat angles C4'-P-C4' energy: -90.738
flat angles P-C4'-P energy: -66.174
tors. eta vs tors. theta energy: -94.519
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: 10, replica: 5
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -1036.208127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.208127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.987668 (E_RNA)
where:
Base-Base interactions energy: -673.496
where: short stacking energy: -273.275
Base-Backbone interact. energy: -0.432
local terms energy: -364.058995
where:
bonds (distance) C4'-P energy: -72.862
bonds (distance) P-C4' energy: -80.659
flat angles C4'-P-C4' energy: -89.322
flat angles P-C4'-P energy: -52.975
tors. eta vs tors. theta energy: -68.240
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: 1, replica: 9
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1715.805551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1715.805551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1717.237351 (E_RNA)
where:
Base-Base interactions energy: -1160.544
where: short stacking energy: -528.478
Base-Backbone interact. energy: -0.563
local terms energy: -556.129696
where:
bonds (distance) C4'-P energy: -100.217
bonds (distance) P-C4' energy: -98.186
flat angles C4'-P-C4' energy: -119.527
flat angles P-C4'-P energy: -69.630
tors. eta vs tors. theta energy: -168.569
Dist. restrs. and SS energy: 1.432 (S_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: 99
Temperature: 0.950000
Total energy: -1644.214771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.214771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.528463 (E_RNA)
where:
Base-Base interactions energy: -1148.613
where: short stacking energy: -505.114
Base-Backbone interact. energy: -1.507
local terms energy: -495.407683
where:
bonds (distance) C4'-P energy: -80.574
bonds (distance) P-C4' energy: -90.011
flat angles C4'-P-C4' energy: -103.070
flat angles P-C4'-P energy: -70.592
tors. eta vs tors. theta energy: -151.160
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: 3, replica: 10
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1515.372049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.372049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.700331 (E_RNA)
where:
Base-Base interactions energy: -1036.217
where: short stacking energy: -452.730
Base-Backbone interact. energy: -2.890
local terms energy: -478.593379
where:
bonds (distance) C4'-P energy: -81.127
bonds (distance) P-C4' energy: -91.272
flat angles C4'-P-C4' energy: -114.942
flat angles P-C4'-P energy: -65.555
tors. eta vs tors. theta energy: -125.698
Dist. restrs. and SS energy: 2.328 (S_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: 99
Temperature: 1.050000
Total energy: -1371.286621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.286621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.357096 (E_RNA)
where:
Base-Base interactions energy: -934.857
where: short stacking energy: -410.866
Base-Backbone interact. energy: -1.700
local terms energy: -435.800093
where:
bonds (distance) C4'-P energy: -77.756
bonds (distance) P-C4' energy: -77.881
flat angles C4'-P-C4' energy: -106.413
flat angles P-C4'-P energy: -56.939
tors. eta vs tors. theta energy: -116.812
Dist. restrs. and SS energy: 1.070 (S_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: 99
Temperature: 1.100000
Total energy: -1330.338672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.338672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.123194 (E_RNA)
where:
Base-Base interactions energy: -877.685
where: short stacking energy: -399.206
Base-Backbone interact. energy: -0.996
local terms energy: -453.441918
where:
bonds (distance) C4'-P energy: -88.257
bonds (distance) P-C4' energy: -82.468
flat angles C4'-P-C4' energy: -100.660
flat angles P-C4'-P energy: -65.955
tors. eta vs tors. theta energy: -116.101
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: 6, replica: 3
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -1274.879826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.879826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.482901 (E_RNA)
where:
Base-Base interactions energy: -850.241
where: short stacking energy: -375.171
Base-Backbone interact. energy: -1.727
local terms energy: -423.515357
where:
bonds (distance) C4'-P energy: -82.497
bonds (distance) P-C4' energy: -87.629
flat angles C4'-P-C4' energy: -97.580
flat angles P-C4'-P energy: -57.238
tors. eta vs tors. theta energy: -98.572
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: 7, replica: 6
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -1245.775543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.775543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.641467 (E_RNA)
where:
Base-Base interactions energy: -844.269
where: short stacking energy: -364.555
Base-Backbone interact. energy: 2.890
local terms energy: -405.262593
where:
bonds (distance) C4'-P energy: -75.715
bonds (distance) P-C4' energy: -79.157
flat angles C4'-P-C4' energy: -83.361
flat angles P-C4'-P energy: -65.054
tors. eta vs tors. theta energy: -101.975
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: 8, replica: 2
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -1146.189204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.189204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.553804 (E_RNA)
where:
Base-Base interactions energy: -742.000
where: short stacking energy: -321.091
Base-Backbone interact. energy: -0.638
local terms energy: -405.915333
where:
bonds (distance) C4'-P energy: -78.201
bonds (distance) P-C4' energy: -95.380
flat angles C4'-P-C4' energy: -87.666
flat angles P-C4'-P energy: -57.790
tors. eta vs tors. theta energy: -86.880
Dist. restrs. and SS energy: 2.365 (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: 7
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -1081.853056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.853056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.036572 (E_RNA)
where:
Base-Base interactions energy: -690.239
where: short stacking energy: -296.813
Base-Backbone interact. energy: 0.900
local terms energy: -394.696991
where:
bonds (distance) C4'-P energy: -74.304
bonds (distance) P-C4' energy: -75.998
flat angles C4'-P-C4' energy: -95.234
flat angles P-C4'-P energy: -61.787
tors. eta vs tors. theta energy: -87.374
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -1046.825348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.825348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.116758 (E_RNA)
where:
Base-Base interactions energy: -689.822
where: short stacking energy: -274.236
Base-Backbone interact. energy: -0.769
local terms energy: -357.525670
where:
bonds (distance) C4'-P energy: -70.881
bonds (distance) P-C4' energy: -77.802
flat angles C4'-P-C4' energy: -83.882
flat angles P-C4'-P energy: -66.665
tors. eta vs tors. theta energy: -58.296
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: 1, replica: 9
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1698.087703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.087703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.555514 (E_RNA)
where:
Base-Base interactions energy: -1158.123
where: short stacking energy: -510.794
Base-Backbone interact. energy: -0.897
local terms energy: -540.535650
where:
bonds (distance) C4'-P energy: -91.265
bonds (distance) P-C4' energy: -94.254
flat angles C4'-P-C4' energy: -109.643
flat angles P-C4'-P energy: -82.167
tors. eta vs tors. theta energy: -163.206
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: 2, replica: 8
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1626.486311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.486311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.657933 (E_RNA)
where:
Base-Base interactions energy: -1129.258
where: short stacking energy: -498.148
Base-Backbone interact. energy: -0.863
local terms energy: -497.536966
where:
bonds (distance) C4'-P energy: -84.863
bonds (distance) P-C4' energy: -93.708
flat angles C4'-P-C4' energy: -110.570
flat angles P-C4'-P energy: -71.022
tors. eta vs tors. theta energy: -137.373
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: 3, replica: 10
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1522.932761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.932761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.448843 (E_RNA)
where:
Base-Base interactions energy: -1015.730
where: short stacking energy: -446.980
Base-Backbone interact. energy: -2.964
local terms energy: -506.755108
where:
bonds (distance) C4'-P energy: -100.082
bonds (distance) P-C4' energy: -104.792
flat angles C4'-P-C4' energy: -99.403
flat angles P-C4'-P energy: -61.951
tors. eta vs tors. theta energy: -140.526
Dist. restrs. and SS energy: 2.516 (S_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: -1420.219844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.219844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.698668 (E_RNA)
where:
Base-Base interactions energy: -922.594
where: short stacking energy: -396.869
Base-Backbone interact. energy: -2.240
local terms energy: -496.864718
where:
bonds (distance) C4'-P energy: -87.511
bonds (distance) P-C4' energy: -99.230
flat angles C4'-P-C4' energy: -102.279
flat angles P-C4'-P energy: -81.658
tors. eta vs tors. theta energy: -126.187
Dist. restrs. and SS energy: 1.479 (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: 1
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -1326.062087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.062087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.994597 (E_RNA)
where:
Base-Base interactions energy: -875.508
where: short stacking energy: -389.001
Base-Backbone interact. energy: 1.441
local terms energy: -452.927288
where:
bonds (distance) C4'-P energy: -88.452
bonds (distance) P-C4' energy: -97.186
flat angles C4'-P-C4' energy: -96.191
flat angles P-C4'-P energy: -61.434
tors. eta vs tors. theta energy: -109.665
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: 6, replica: 3
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -1303.526209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.526209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.299254 (E_RNA)
where:
Base-Base interactions energy: -851.059
where: short stacking energy: -362.804
Base-Backbone interact. energy: -0.941
local terms energy: -452.299155
where:
bonds (distance) C4'-P energy: -88.680
bonds (distance) P-C4' energy: -82.835
flat angles C4'-P-C4' energy: -101.867
flat angles P-C4'-P energy: -69.598
tors. eta vs tors. theta energy: -109.320
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: 7, replica: 6
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -1219.611071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.611071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.932475 (E_RNA)
where:
Base-Base interactions energy: -830.845
where: short stacking energy: -361.600
Base-Backbone interact. energy: 2.417
local terms energy: -391.504963
where:
bonds (distance) C4'-P energy: -65.517
bonds (distance) P-C4' energy: -88.713
flat angles C4'-P-C4' energy: -90.877
flat angles P-C4'-P energy: -56.719
tors. eta vs tors. theta energy: -89.680
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: 8, replica: 2
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -1131.576605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.576605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.277909 (E_RNA)
where:
Base-Base interactions energy: -743.470
where: short stacking energy: -321.496
Base-Backbone interact. energy: -1.525
local terms energy: -387.282118
where:
bonds (distance) C4'-P energy: -75.364
bonds (distance) P-C4' energy: -80.159
flat angles C4'-P-C4' energy: -90.431
flat angles P-C4'-P energy: -56.130
tors. eta vs tors. theta energy: -85.197
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: 9, replica: 5
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -1100.631569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.631569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.215637 (E_RNA)
where:
Base-Base interactions energy: -746.045
where: short stacking energy: -337.672
Base-Backbone interact. energy: 0.054
local terms energy: -356.224332
where:
bonds (distance) C4'-P energy: -58.342
bonds (distance) P-C4' energy: -68.166
flat angles C4'-P-C4' energy: -80.213
flat angles P-C4'-P energy: -64.496
tors. eta vs tors. theta energy: -85.007
Dist. restrs. and SS energy: 1.584 (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: 7
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -1097.046532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.046532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.716755 (E_RNA)
where:
Base-Base interactions energy: -708.180
where: short stacking energy: -311.610
Base-Backbone interact. energy: -1.884
local terms energy: -389.653146
where:
bonds (distance) C4'-P energy: -73.191
bonds (distance) P-C4' energy: -76.005
flat angles C4'-P-C4' energy: -97.245
flat angles P-C4'-P energy: -54.866
tors. eta vs tors. theta energy: -88.345
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: 1, replica: 9
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1718.347357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.347357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.729015 (E_RNA)
where:
Base-Base interactions energy: -1172.648
where: short stacking energy: -526.805
Base-Backbone interact. energy: -0.237
local terms energy: -545.843705
where:
bonds (distance) C4'-P energy: -106.847
bonds (distance) P-C4' energy: -95.612
flat angles C4'-P-C4' energy: -111.883
flat angles P-C4'-P energy: -74.145
tors. eta vs tors. theta energy: -157.357
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: 2, replica: 8
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1640.940865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.940865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.805323 (E_RNA)
where:
Base-Base interactions energy: -1134.626
where: short stacking energy: -500.603
Base-Backbone interact. energy: -2.358
local terms energy: -504.821214
where:
bonds (distance) C4'-P energy: -93.071
bonds (distance) P-C4' energy: -83.346
flat angles C4'-P-C4' energy: -107.006
flat angles P-C4'-P energy: -75.797
tors. eta vs tors. theta energy: -145.601
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: 10
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1507.429532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.429532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.924072 (E_RNA)
where:
Base-Base interactions energy: -994.217
where: short stacking energy: -419.314
Base-Backbone interact. energy: -0.473
local terms energy: -514.234053
where:
bonds (distance) C4'-P energy: -107.979
bonds (distance) P-C4' energy: -86.203
flat angles C4'-P-C4' energy: -111.045
flat angles P-C4'-P energy: -80.666
tors. eta vs tors. theta energy: -128.341
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: 4, replica: 1
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1374.432713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.432713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.721762 (E_RNA)
where:
Base-Base interactions energy: -900.924
where: short stacking energy: -406.005
Base-Backbone interact. energy: -1.112
local terms energy: -473.686502
where:
bonds (distance) C4'-P energy: -95.697
bonds (distance) P-C4' energy: -95.670
flat angles C4'-P-C4' energy: -98.226
flat angles P-C4'-P energy: -67.508
tors. eta vs tors. theta energy: -116.585
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: 5, replica: 4
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1374.365987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.365987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.086728 (E_RNA)
where:
Base-Base interactions energy: -919.895
where: short stacking energy: -397.529
Base-Backbone interact. energy: -0.499
local terms energy: -454.692493
where:
bonds (distance) C4'-P energy: -82.165
bonds (distance) P-C4' energy: -84.180
flat angles C4'-P-C4' energy: -107.102
flat angles P-C4'-P energy: -64.897
tors. eta vs tors. theta energy: -116.349
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: 6, replica: 3
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1323.399526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.399526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.120099 (E_RNA)
where:
Base-Base interactions energy: -892.965
where: short stacking energy: -377.057
Base-Backbone interact. energy: 0.635
local terms energy: -432.790266
where:
bonds (distance) C4'-P energy: -83.113
bonds (distance) P-C4' energy: -85.802
flat angles C4'-P-C4' energy: -94.753
flat angles P-C4'-P energy: -61.445
tors. eta vs tors. theta energy: -107.677
Dist. restrs. and SS energy: 1.721 (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: 6
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -1249.199873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.199873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.013429 (E_RNA)
where:
Base-Base interactions energy: -828.217
where: short stacking energy: -356.243
Base-Backbone interact. energy: -0.077
local terms energy: -421.719647
where:
bonds (distance) C4'-P energy: -76.175
bonds (distance) P-C4' energy: -83.783
flat angles C4'-P-C4' energy: -90.851
flat angles P-C4'-P energy: -61.217
tors. eta vs tors. theta energy: -109.694
Dist. restrs. and SS energy: 0.814 (S_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: 101
Temperature: 1.250000
Total energy: -1184.639814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.639814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.696750 (E_RNA)
where:
Base-Base interactions energy: -768.021
where: short stacking energy: -331.587
Base-Backbone interact. energy: -0.503
local terms energy: -417.172389
where:
bonds (distance) C4'-P energy: -73.568
bonds (distance) P-C4' energy: -97.317
flat angles C4'-P-C4' energy: -83.369
flat angles P-C4'-P energy: -58.148
tors. eta vs tors. theta energy: -104.771
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: 2
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -1106.419191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.419191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.938179 (E_RNA)
where:
Base-Base interactions energy: -712.718
where: short stacking energy: -301.351
Base-Backbone interact. energy: -0.718
local terms energy: -393.502300
where:
bonds (distance) C4'-P energy: -80.239
bonds (distance) P-C4' energy: -86.094
flat angles C4'-P-C4' energy: -87.571
flat angles P-C4'-P energy: -58.697
tors. eta vs tors. theta energy: -80.901
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: 10, replica: 7
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -1052.513778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.513778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.500867 (E_RNA)
where:
Base-Base interactions energy: -696.987
where: short stacking energy: -290.149
Base-Backbone interact. energy: -0.853
local terms energy: -355.660495
where:
bonds (distance) C4'-P energy: -57.134
bonds (distance) P-C4' energy: -74.325
flat angles C4'-P-C4' energy: -86.839
flat angles P-C4'-P energy: -55.770
tors. eta vs tors. theta energy: -81.592
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: 1, replica: 9
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1725.507839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1725.507839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.871477 (E_RNA)
where:
Base-Base interactions energy: -1189.907
where: short stacking energy: -504.602
Base-Backbone interact. energy: 0.225
local terms energy: -536.189891
where:
bonds (distance) C4'-P energy: -95.063
bonds (distance) P-C4' energy: -104.052
flat angles C4'-P-C4' energy: -104.428
flat angles P-C4'-P energy: -69.972
tors. eta vs tors. theta energy: -162.676
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: 8
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1616.371298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.371298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.321900 (E_RNA)
where:
Base-Base interactions energy: -1106.783
where: short stacking energy: -470.778
Base-Backbone interact. energy: -1.050
local terms energy: -509.489227
where:
bonds (distance) C4'-P energy: -104.363
bonds (distance) P-C4' energy: -79.799
flat angles C4'-P-C4' energy: -105.987
flat angles P-C4'-P energy: -76.092
tors. eta vs tors. theta energy: -143.247
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: 3, replica: 10
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1517.408964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.408964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.187228 (E_RNA)
where:
Base-Base interactions energy: -1028.291
where: short stacking energy: -449.361
Base-Backbone interact. energy: -1.030
local terms energy: -488.866204
where:
bonds (distance) C4'-P energy: -103.324
bonds (distance) P-C4' energy: -97.103
flat angles C4'-P-C4' energy: -102.916
flat angles P-C4'-P energy: -59.347
tors. eta vs tors. theta energy: -126.177
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: 4, replica: 1
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1404.478458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.478458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.125677 (E_RNA)
where:
Base-Base interactions energy: -923.401
where: short stacking energy: -404.247
Base-Backbone interact. energy: -1.850
local terms energy: -480.874811
where:
bonds (distance) C4'-P energy: -74.066
bonds (distance) P-C4' energy: -98.209
flat angles C4'-P-C4' energy: -98.971
flat angles P-C4'-P energy: -81.945
tors. eta vs tors. theta energy: -127.685
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: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1349.604424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.604424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.369649 (E_RNA)
where:
Base-Base interactions energy: -919.800
where: short stacking energy: -383.092
Base-Backbone interact. energy: -0.888
local terms energy: -429.682066
where:
bonds (distance) C4'-P energy: -74.021
bonds (distance) P-C4' energy: -94.801
flat angles C4'-P-C4' energy: -79.954
flat angles P-C4'-P energy: -73.922
tors. eta vs tors. theta energy: -106.985
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: 6, replica: 3
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -1274.474333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.474333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.664136 (E_RNA)
where:
Base-Base interactions energy: -861.272
where: short stacking energy: -361.763
Base-Backbone interact. energy: 4.427
local terms energy: -419.819002
where:
bonds (distance) C4'-P energy: -82.500
bonds (distance) P-C4' energy: -91.448
flat angles C4'-P-C4' energy: -94.646
flat angles P-C4'-P energy: -59.245
tors. eta vs tors. theta energy: -91.981
Dist. restrs. and SS energy: 2.190 (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: 6
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -1249.251878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.251878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.154379 (E_RNA)
where:
Base-Base interactions energy: -831.423
where: short stacking energy: -352.819
Base-Backbone interact. energy: -0.088
local terms energy: -418.643425
where:
bonds (distance) C4'-P energy: -71.262
bonds (distance) P-C4' energy: -85.695
flat angles C4'-P-C4' energy: -104.286
flat angles P-C4'-P energy: -47.206
tors. eta vs tors. theta energy: -110.194
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: 8, replica: 5
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -1138.690296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.690296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.781726 (E_RNA)
where:
Base-Base interactions energy: -743.901
where: short stacking energy: -314.608
Base-Backbone interact. energy: 1.074
local terms energy: -396.954537
where:
bonds (distance) C4'-P energy: -96.792
bonds (distance) P-C4' energy: -79.379
flat angles C4'-P-C4' energy: -95.530
flat angles P-C4'-P energy: -55.566
tors. eta vs tors. theta energy: -69.687
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: 9, replica: 7
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -1113.088723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.088723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.271299 (E_RNA)
where:
Base-Base interactions energy: -760.401
where: short stacking energy: -338.821
Base-Backbone interact. energy: 0.521
local terms energy: -354.391350
where:
bonds (distance) C4'-P energy: -60.873
bonds (distance) P-C4' energy: -87.480
flat angles C4'-P-C4' energy: -70.216
flat angles P-C4'-P energy: -38.997
tors. eta vs tors. theta energy: -96.824
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: 10, replica: 2
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -1080.207937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.207937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.952790 (E_RNA)
where:
Base-Base interactions energy: -708.714
where: short stacking energy: -309.118
Base-Backbone interact. energy: 0.450
local terms energy: -372.688286
where:
bonds (distance) C4'-P energy: -76.656
bonds (distance) P-C4' energy: -78.398
flat angles C4'-P-C4' energy: -87.330
flat angles P-C4'-P energy: -48.759
tors. eta vs tors. theta energy: -81.545
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: 1, replica: 9
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1717.765073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.765073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.067672 (E_RNA)
where:
Base-Base interactions energy: -1166.758
where: short stacking energy: -516.115
Base-Backbone interact. energy: -0.697
local terms energy: -550.612235
where:
bonds (distance) C4'-P energy: -92.317
bonds (distance) P-C4' energy: -98.997
flat angles C4'-P-C4' energy: -120.867
flat angles P-C4'-P energy: -77.858
tors. eta vs tors. theta energy: -160.574
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: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1606.739758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.739758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.845347 (E_RNA)
where:
Base-Base interactions energy: -1122.100
where: short stacking energy: -493.935
Base-Backbone interact. energy: -2.147
local terms energy: -483.598203
where:
bonds (distance) C4'-P energy: -80.791
bonds (distance) P-C4' energy: -84.915
flat angles C4'-P-C4' energy: -105.253
flat angles P-C4'-P energy: -69.555
tors. eta vs tors. theta energy: -143.084
Dist. restrs. and SS energy: 1.106 (S_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: -1465.538882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.538882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.233063 (E_RNA)
where:
Base-Base interactions energy: -981.894
where: short stacking energy: -418.796
Base-Backbone interact. energy: -0.476
local terms energy: -483.863225
where:
bonds (distance) C4'-P energy: -91.059
bonds (distance) P-C4' energy: -92.927
flat angles C4'-P-C4' energy: -102.064
flat angles P-C4'-P energy: -72.548
tors. eta vs tors. theta energy: -125.266
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: 4, replica: 4
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1381.817271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.817271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.008036 (E_RNA)
where:
Base-Base interactions energy: -927.253
where: short stacking energy: -430.736
Base-Backbone interact. energy: -0.373
local terms energy: -455.382649
where:
bonds (distance) C4'-P energy: -70.527
bonds (distance) P-C4' energy: -94.174
flat angles C4'-P-C4' energy: -105.665
flat angles P-C4'-P energy: -67.733
tors. eta vs tors. theta energy: -117.284
Dist. restrs. and SS energy: 1.191 (S_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: 103
Temperature: 1.100000
Total energy: -1360.473150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.473150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.913661 (E_RNA)
where:
Base-Base interactions energy: -925.900
where: short stacking energy: -404.580
Base-Backbone interact. energy: -2.184
local terms energy: -432.829213
where:
bonds (distance) C4'-P energy: -84.383
bonds (distance) P-C4' energy: -74.266
flat angles C4'-P-C4' energy: -93.439
flat angles P-C4'-P energy: -64.634
tors. eta vs tors. theta energy: -116.107
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: 6, replica: 3
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -1346.709818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.709818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.990519 (E_RNA)
where:
Base-Base interactions energy: -899.978
where: short stacking energy: -390.963
Base-Backbone interact. energy: -0.171
local terms energy: -447.841141
where:
bonds (distance) C4'-P energy: -81.303
bonds (distance) P-C4' energy: -87.198
flat angles C4'-P-C4' energy: -100.778
flat angles P-C4'-P energy: -70.515
tors. eta vs tors. theta energy: -108.048
Dist. restrs. and SS energy: 1.281 (S_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: 103
Temperature: 1.200000
Total energy: -1240.873074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.873074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.448478 (E_RNA)
where:
Base-Base interactions energy: -825.540
where: short stacking energy: -351.846
Base-Backbone interact. energy: -0.848
local terms energy: -416.060508
where:
bonds (distance) C4'-P energy: -93.117
bonds (distance) P-C4' energy: -92.168
flat angles C4'-P-C4' energy: -89.298
flat angles P-C4'-P energy: -51.033
tors. eta vs tors. theta energy: -90.444
Dist. restrs. and SS energy: 1.575 (S_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: 103
Temperature: 1.250000
Total energy: -1129.129734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.129734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.438551 (E_RNA)
where:
Base-Base interactions energy: -729.233
where: short stacking energy: -319.294
Base-Backbone interact. energy: 2.513
local terms energy: -404.718777
where:
bonds (distance) C4'-P energy: -78.945
bonds (distance) P-C4' energy: -88.736
flat angles C4'-P-C4' energy: -95.400
flat angles P-C4'-P energy: -59.859
tors. eta vs tors. theta energy: -81.778
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -1150.156311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.156311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.957603 (E_RNA)
where:
Base-Base interactions energy: -783.037
where: short stacking energy: -321.908
Base-Backbone interact. energy: -0.897
local terms energy: -367.023001
where:
bonds (distance) C4'-P energy: -81.353
bonds (distance) P-C4' energy: -67.658
flat angles C4'-P-C4' energy: -80.312
flat angles P-C4'-P energy: -57.032
tors. eta vs tors. theta energy: -80.668
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: 10, replica: 2
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -1065.095445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.095445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.086343 (E_RNA)
where:
Base-Base interactions energy: -700.000
where: short stacking energy: -297.800
Base-Backbone interact. energy: -1.204
local terms energy: -365.882421
where:
bonds (distance) C4'-P energy: -79.583
bonds (distance) P-C4' energy: -71.739
flat angles C4'-P-C4' energy: -86.871
flat angles P-C4'-P energy: -48.487
tors. eta vs tors. theta energy: -79.202
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: 1, replica: 9
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1702.864587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.864587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.610880 (E_RNA)
where:
Base-Base interactions energy: -1165.342
where: short stacking energy: -523.288
Base-Backbone interact. energy: -1.082
local terms energy: -537.186879
where:
bonds (distance) C4'-P energy: -88.688
bonds (distance) P-C4' energy: -91.335
flat angles C4'-P-C4' energy: -115.585
flat angles P-C4'-P energy: -84.633
tors. eta vs tors. theta energy: -156.947
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: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1613.422981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.422981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.969034 (E_RNA)
where:
Base-Base interactions energy: -1100.128
where: short stacking energy: -473.607
Base-Backbone interact. energy: -2.663
local terms energy: -511.178174
where:
bonds (distance) C4'-P energy: -90.058
bonds (distance) P-C4' energy: -92.199
flat angles C4'-P-C4' energy: -108.355
flat angles P-C4'-P energy: -80.852
tors. eta vs tors. theta energy: -139.715
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: 3, replica: 10
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1481.116248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.116248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.288494 (E_RNA)
where:
Base-Base interactions energy: -1000.345
where: short stacking energy: -434.088
Base-Backbone interact. energy: -0.719
local terms energy: -481.224639
where:
bonds (distance) C4'-P energy: -78.286
bonds (distance) P-C4' energy: -94.838
flat angles C4'-P-C4' energy: -111.482
flat angles P-C4'-P energy: -65.786
tors. eta vs tors. theta energy: -130.832
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: 4, replica: 4
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1416.846460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.846460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.978819 (E_RNA)
where:
Base-Base interactions energy: -950.157
where: short stacking energy: -402.422
Base-Backbone interact. energy: 0.235
local terms energy: -469.056249
where:
bonds (distance) C4'-P energy: -82.315
bonds (distance) P-C4' energy: -89.011
flat angles C4'-P-C4' energy: -105.506
flat angles P-C4'-P energy: -71.558
tors. eta vs tors. theta energy: -120.666
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: 5, replica: 3
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1357.431266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.431266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.044443 (E_RNA)
where:
Base-Base interactions energy: -912.156
where: short stacking energy: -374.510
Base-Backbone interact. energy: 0.162
local terms energy: -446.050371
where:
bonds (distance) C4'-P energy: -75.529
bonds (distance) P-C4' energy: -101.353
flat angles C4'-P-C4' energy: -95.320
flat angles P-C4'-P energy: -64.382
tors. eta vs tors. theta energy: -109.467
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: 6, replica: 1
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -1272.166714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.166714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.904132 (E_RNA)
where:
Base-Base interactions energy: -852.363
where: short stacking energy: -384.722
Base-Backbone interact. energy: -0.568
local terms energy: -419.973536
where:
bonds (distance) C4'-P energy: -77.852
bonds (distance) P-C4' energy: -82.708
flat angles C4'-P-C4' energy: -90.425
flat angles P-C4'-P energy: -64.028
tors. eta vs tors. theta energy: -104.960
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: 7, replica: 6
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -1252.712885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.712885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.813179 (E_RNA)
where:
Base-Base interactions energy: -824.068
where: short stacking energy: -348.169
Base-Backbone interact. energy: -0.991
local terms energy: -429.754694
where:
bonds (distance) C4'-P energy: -78.577
bonds (distance) P-C4' energy: -76.676
flat angles C4'-P-C4' energy: -103.214
flat angles P-C4'-P energy: -66.346
tors. eta vs tors. theta energy: -104.941
Dist. restrs. and SS energy: 2.100 (S_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: 104
Temperature: 1.250000
Total energy: -1121.068178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.068178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.405779 (E_RNA)
where:
Base-Base interactions energy: -737.716
where: short stacking energy: -321.362
Base-Backbone interact. energy: 0.077
local terms energy: -384.766751
where:
bonds (distance) C4'-P energy: -76.590
bonds (distance) P-C4' energy: -90.324
flat angles C4'-P-C4' energy: -82.989
flat angles P-C4'-P energy: -51.153
tors. eta vs tors. theta energy: -83.711
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: 9, replica: 5
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -1091.156995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.156995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.600027 (E_RNA)
where:
Base-Base interactions energy: -716.585
where: short stacking energy: -299.456
Base-Backbone interact. energy: 1.661
local terms energy: -377.675892
where:
bonds (distance) C4'-P energy: -81.784
bonds (distance) P-C4' energy: -81.142
flat angles C4'-P-C4' energy: -82.497
flat angles P-C4'-P energy: -49.995
tors. eta vs tors. theta energy: -82.258
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -1066.377799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.377799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.177113 (E_RNA)
where:
Base-Base interactions energy: -702.209
where: short stacking energy: -282.826
Base-Backbone interact. energy: -0.515
local terms energy: -365.453147
where:
bonds (distance) C4'-P energy: -86.510
bonds (distance) P-C4' energy: -75.618
flat angles C4'-P-C4' energy: -90.624
flat angles P-C4'-P energy: -36.845
tors. eta vs tors. theta energy: -75.856
Dist. restrs. and SS energy: 1.799 (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: 105
Temperature: 0.900000
Total energy: -1724.166504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1724.166504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.155022 (E_RNA)
where:
Base-Base interactions energy: -1169.341
where: short stacking energy: -527.090
Base-Backbone interact. energy: -0.896
local terms energy: -554.918346
where:
bonds (distance) C4'-P energy: -99.985
bonds (distance) P-C4' energy: -99.296
flat angles C4'-P-C4' energy: -111.388
flat angles P-C4'-P energy: -82.355
tors. eta vs tors. theta energy: -161.896
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: 2, replica: 8
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1628.841742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.841742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.244403 (E_RNA)
where:
Base-Base interactions energy: -1116.000
where: short stacking energy: -483.568
Base-Backbone interact. energy: -2.992
local terms energy: -511.252340
where:
bonds (distance) C4'-P energy: -98.190
bonds (distance) P-C4' energy: -88.771
flat angles C4'-P-C4' energy: -114.323
flat angles P-C4'-P energy: -66.863
tors. eta vs tors. theta energy: -143.106
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: 3, replica: 10
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1472.687177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.687177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.782407 (E_RNA)
where:
Base-Base interactions energy: -984.836
where: short stacking energy: -445.289
Base-Backbone interact. energy: -1.869
local terms energy: -487.076977
where:
bonds (distance) C4'-P energy: -85.400
bonds (distance) P-C4' energy: -93.393
flat angles C4'-P-C4' energy: -109.808
flat angles P-C4'-P energy: -62.624
tors. eta vs tors. theta energy: -135.851
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: 4
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1427.837720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.837720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.322056 (E_RNA)
where:
Base-Base interactions energy: -967.914
where: short stacking energy: -387.763
Base-Backbone interact. energy: -1.696
local terms energy: -459.712531
where:
bonds (distance) C4'-P energy: -88.766
bonds (distance) P-C4' energy: -84.888
flat angles C4'-P-C4' energy: -96.186
flat angles P-C4'-P energy: -76.713
tors. eta vs tors. theta energy: -113.160
Dist. restrs. and SS energy: 1.484 (S_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: 105
Temperature: 1.100000
Total energy: -1305.607282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.607282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.627142 (E_RNA)
where:
Base-Base interactions energy: -861.993
where: short stacking energy: -364.597
Base-Backbone interact. energy: -2.793
local terms energy: -441.841894
where:
bonds (distance) C4'-P energy: -81.142
bonds (distance) P-C4' energy: -94.428
flat angles C4'-P-C4' energy: -98.431
flat angles P-C4'-P energy: -56.434
tors. eta vs tors. theta energy: -111.407
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: 6, replica: 6
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -1291.436130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.436130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.427325 (E_RNA)
where:
Base-Base interactions energy: -859.002
where: short stacking energy: -366.500
Base-Backbone interact. energy: -1.269
local terms energy: -432.156541
where:
bonds (distance) C4'-P energy: -79.439
bonds (distance) P-C4' energy: -92.498
flat angles C4'-P-C4' energy: -85.661
flat angles P-C4'-P energy: -66.043
tors. eta vs tors. theta energy: -108.515
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: 7, replica: 1
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -1236.318630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.318630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.512683 (E_RNA)
where:
Base-Base interactions energy: -837.752
where: short stacking energy: -374.696
Base-Backbone interact. energy: 3.994
local terms energy: -404.755521
where:
bonds (distance) C4'-P energy: -78.500
bonds (distance) P-C4' energy: -68.529
flat angles C4'-P-C4' energy: -94.890
flat angles P-C4'-P energy: -59.691
tors. eta vs tors. theta energy: -103.146
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: 8, replica: 5
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -1104.547469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.547469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.995023 (E_RNA)
where:
Base-Base interactions energy: -711.010
where: short stacking energy: -314.022
Base-Backbone interact. energy: 0.087
local terms energy: -396.072985
where:
bonds (distance) C4'-P energy: -80.942
bonds (distance) P-C4' energy: -80.222
flat angles C4'-P-C4' energy: -100.023
flat angles P-C4'-P energy: -60.780
tors. eta vs tors. theta energy: -74.105
Dist. restrs. and SS energy: 2.448 (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: 7
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -1101.182733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.182733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.120118 (E_RNA)
where:
Base-Base interactions energy: -722.351
where: short stacking energy: -314.658
Base-Backbone interact. energy: 0.599
local terms energy: -380.367600
where:
bonds (distance) C4'-P energy: -74.184
bonds (distance) P-C4' energy: -79.761
flat angles C4'-P-C4' energy: -99.262
flat angles P-C4'-P energy: -56.108
tors. eta vs tors. theta energy: -71.052
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: 10, replica: 2
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -1044.146626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.146626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.652088 (E_RNA)
where:
Base-Base interactions energy: -706.697
where: short stacking energy: -281.903
Base-Backbone interact. energy: -0.289
local terms energy: -338.665685
where:
bonds (distance) C4'-P energy: -77.894
bonds (distance) P-C4' energy: -67.115
flat angles C4'-P-C4' energy: -77.245
flat angles P-C4'-P energy: -54.587
tors. eta vs tors. theta energy: -61.825
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: 1, replica: 9
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1711.646669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.646669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.122446 (E_RNA)
where:
Base-Base interactions energy: -1176.662
where: short stacking energy: -536.686
Base-Backbone interact. energy: 1.101
local terms energy: -536.561802
where:
bonds (distance) C4'-P energy: -86.953
bonds (distance) P-C4' energy: -101.547
flat angles C4'-P-C4' energy: -116.066
flat angles P-C4'-P energy: -75.040
tors. eta vs tors. theta energy: -156.956
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: 8
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1625.755092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.755092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.530628 (E_RNA)
where:
Base-Base interactions energy: -1131.224
where: short stacking energy: -482.931
Base-Backbone interact. energy: -0.290
local terms energy: -495.016134
where:
bonds (distance) C4'-P energy: -81.262
bonds (distance) P-C4' energy: -82.364
flat angles C4'-P-C4' energy: -114.122
flat angles P-C4'-P energy: -71.910
tors. eta vs tors. theta energy: -145.358
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: 3, replica: 10
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1491.117467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.117467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.660996 (E_RNA)
where:
Base-Base interactions energy: -1005.303
where: short stacking energy: -460.563
Base-Backbone interact. energy: 1.340
local terms energy: -487.698393
where:
bonds (distance) C4'-P energy: -88.589
bonds (distance) P-C4' energy: -102.896
flat angles C4'-P-C4' energy: -106.771
flat angles P-C4'-P energy: -56.966
tors. eta vs tors. theta energy: -132.477
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: 4, replica: 4
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1407.785350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.785350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.488701 (E_RNA)
where:
Base-Base interactions energy: -955.529
where: short stacking energy: -418.068
Base-Backbone interact. energy: -0.592
local terms energy: -452.367756
where:
bonds (distance) C4'-P energy: -82.391
bonds (distance) P-C4' energy: -93.973
flat angles C4'-P-C4' energy: -94.358
flat angles P-C4'-P energy: -75.497
tors. eta vs tors. theta energy: -106.149
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: 3
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1344.638207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.638207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.255463 (E_RNA)
where:
Base-Base interactions energy: -903.657
where: short stacking energy: -401.819
Base-Backbone interact. energy: 0.127
local terms energy: -441.725396
where:
bonds (distance) C4'-P energy: -82.090
bonds (distance) P-C4' energy: -87.328
flat angles C4'-P-C4' energy: -99.561
flat angles P-C4'-P energy: -62.499
tors. eta vs tors. theta energy: -110.247
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: 6, replica: 6
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -1265.300019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.300019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.079583 (E_RNA)
where:
Base-Base interactions energy: -872.513
where: short stacking energy: -352.148
Base-Backbone interact. energy: -0.836
local terms energy: -392.729835
where:
bonds (distance) C4'-P energy: -70.812
bonds (distance) P-C4' energy: -79.945
flat angles C4'-P-C4' energy: -93.944
flat angles P-C4'-P energy: -55.364
tors. eta vs tors. theta energy: -92.664
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: 7, replica: 1
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -1278.019796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.019796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.758381 (E_RNA)
where:
Base-Base interactions energy: -866.704
where: short stacking energy: -369.517
Base-Backbone interact. energy: -1.362
local terms energy: -410.693217
where:
bonds (distance) C4'-P energy: -68.148
bonds (distance) P-C4' energy: -88.773
flat angles C4'-P-C4' energy: -98.897
flat angles P-C4'-P energy: -50.905
tors. eta vs tors. theta energy: -103.970
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: 8, replica: 5
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -1127.154227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.154227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.556481 (E_RNA)
where:
Base-Base interactions energy: -727.268
where: short stacking energy: -314.950
Base-Backbone interact. energy: -1.286
local terms energy: -401.002392
where:
bonds (distance) C4'-P energy: -92.544
bonds (distance) P-C4' energy: -93.439
flat angles C4'-P-C4' energy: -81.547
flat angles P-C4'-P energy: -36.330
tors. eta vs tors. theta energy: -97.142
Dist. restrs. and SS energy: 2.402 (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: 7
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -1087.528134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.528134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.825978 (E_RNA)
where:
Base-Base interactions energy: -730.149
where: short stacking energy: -334.334
Base-Backbone interact. energy: -1.897
local terms energy: -356.779121
where:
bonds (distance) C4'-P energy: -78.300
bonds (distance) P-C4' energy: -71.165
flat angles C4'-P-C4' energy: -77.300
flat angles P-C4'-P energy: -41.440
tors. eta vs tors. theta energy: -88.574
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: 2
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -1069.144289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.144289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.724156 (E_RNA)
where:
Base-Base interactions energy: -704.444
where: short stacking energy: -303.964
Base-Backbone interact. energy: -1.618
local terms energy: -363.662821
where:
bonds (distance) C4'-P energy: -63.275
bonds (distance) P-C4' energy: -74.950
flat angles C4'-P-C4' energy: -78.397
flat angles P-C4'-P energy: -67.990
tors. eta vs tors. theta energy: -79.051
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: 1, replica: 9
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1701.467775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.467775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.192447 (E_RNA)
where:
Base-Base interactions energy: -1171.956
where: short stacking energy: -505.561
Base-Backbone interact. energy: -1.341
local terms energy: -528.895294
where:
bonds (distance) C4'-P energy: -93.702
bonds (distance) P-C4' energy: -104.843
flat angles C4'-P-C4' energy: -109.759
flat angles P-C4'-P energy: -74.245
tors. eta vs tors. theta energy: -146.348
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: 2, replica: 8
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1585.169785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.169785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.398621 (E_RNA)
where:
Base-Base interactions energy: -1080.300
where: short stacking energy: -479.488
Base-Backbone interact. energy: -0.402
local terms energy: -505.697173
where:
bonds (distance) C4'-P energy: -86.184
bonds (distance) P-C4' energy: -99.668
flat angles C4'-P-C4' energy: -113.003
flat angles P-C4'-P energy: -75.223
tors. eta vs tors. theta energy: -131.620
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: 3, replica: 10
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1537.719971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.719971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.851230 (E_RNA)
where:
Base-Base interactions energy: -1049.901
where: short stacking energy: -477.772
Base-Backbone interact. energy: -0.984
local terms energy: -487.966112
where:
bonds (distance) C4'-P energy: -83.001
bonds (distance) P-C4' energy: -97.145
flat angles C4'-P-C4' energy: -108.076
flat angles P-C4'-P energy: -65.787
tors. eta vs tors. theta energy: -133.958
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: 4, replica: 4
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1436.769275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.769275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.656747 (E_RNA)
where:
Base-Base interactions energy: -981.601
where: short stacking energy: -431.263
Base-Backbone interact. energy: 8.326
local terms energy: -464.382335
where:
bonds (distance) C4'-P energy: -79.631
bonds (distance) P-C4' energy: -82.447
flat angles C4'-P-C4' energy: -111.053
flat angles P-C4'-P energy: -58.986
tors. eta vs tors. theta energy: -132.266
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: 5, replica: 3
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1329.674832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.674832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.843698 (E_RNA)
where:
Base-Base interactions energy: -862.759
where: short stacking energy: -374.872
Base-Backbone interact. energy: -1.298
local terms energy: -465.786120
where:
bonds (distance) C4'-P energy: -83.761
bonds (distance) P-C4' energy: -96.637
flat angles C4'-P-C4' energy: -105.069
flat angles P-C4'-P energy: -69.113
tors. eta vs tors. theta energy: -111.207
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: 6, replica: 6
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -1290.792336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.792336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.358999 (E_RNA)
where:
Base-Base interactions energy: -869.734
where: short stacking energy: -389.430
Base-Backbone interact. energy: 0.514
local terms energy: -423.138757
where:
bonds (distance) C4'-P energy: -73.588
bonds (distance) P-C4' energy: -81.068
flat angles C4'-P-C4' energy: -108.454
flat angles P-C4'-P energy: -55.467
tors. eta vs tors. theta energy: -104.561
Dist. restrs. and SS energy: 1.567 (S_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: 107
Temperature: 1.200000
Total energy: -1233.861725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.861725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.517327 (E_RNA)
where:
Base-Base interactions energy: -796.068
where: short stacking energy: -335.703
Base-Backbone interact. energy: 0.376
local terms energy: -439.825256
where:
bonds (distance) C4'-P energy: -91.186
bonds (distance) P-C4' energy: -76.721
flat angles C4'-P-C4' energy: -103.886
flat angles P-C4'-P energy: -72.050
tors. eta vs tors. theta energy: -95.982
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: 8, replica: 7
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -1118.363858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.363858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.460774 (E_RNA)
where:
Base-Base interactions energy: -739.832
where: short stacking energy: -314.692
Base-Backbone interact. energy: 2.281
local terms energy: -382.908915
where:
bonds (distance) C4'-P energy: -85.311
bonds (distance) P-C4' energy: -78.507
flat angles C4'-P-C4' energy: -83.759
flat angles P-C4'-P energy: -51.951
tors. eta vs tors. theta energy: -83.380
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -1116.991002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.991002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.229777 (E_RNA)
where:
Base-Base interactions energy: -764.079
where: short stacking energy: -316.809
Base-Backbone interact. energy: 1.120
local terms energy: -354.270600
where:
bonds (distance) C4'-P energy: -79.561
bonds (distance) P-C4' energy: -88.165
flat angles C4'-P-C4' energy: -76.640
flat angles P-C4'-P energy: -39.349
tors. eta vs tors. theta energy: -70.556
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: 10, replica: 2
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -1082.587801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.587801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.714130 (E_RNA)
where:
Base-Base interactions energy: -700.668
where: short stacking energy: -300.318
Base-Backbone interact. energy: 0.425
local terms energy: -383.471915
where:
bonds (distance) C4'-P energy: -85.452
bonds (distance) P-C4' energy: -83.684
flat angles C4'-P-C4' energy: -82.220
flat angles P-C4'-P energy: -48.811
tors. eta vs tors. theta energy: -83.305
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: 1, replica: 9
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1707.548753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.548753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.722352 (E_RNA)
where:
Base-Base interactions energy: -1183.454
where: short stacking energy: -526.403
Base-Backbone interact. energy: -0.544
local terms energy: -524.723911
where:
bonds (distance) C4'-P energy: -87.151
bonds (distance) P-C4' energy: -86.300
flat angles C4'-P-C4' energy: -112.916
flat angles P-C4'-P energy: -78.193
tors. eta vs tors. theta energy: -160.164
Dist. restrs. and SS energy: 1.174 (S_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: 108
Temperature: 0.950000
Total energy: -1592.421256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.421256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.781517 (E_RNA)
where:
Base-Base interactions energy: -1098.386
where: short stacking energy: -464.775
Base-Backbone interact. energy: -1.728
local terms energy: -493.667720
where:
bonds (distance) C4'-P energy: -87.388
bonds (distance) P-C4' energy: -93.951
flat angles C4'-P-C4' energy: -103.925
flat angles P-C4'-P energy: -73.826
tors. eta vs tors. theta energy: -134.579
Dist. restrs. and SS energy: 1.360 (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: 10
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1519.497683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.497683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.195513 (E_RNA)
where:
Base-Base interactions energy: -1022.596
where: short stacking energy: -464.721
Base-Backbone interact. energy: -2.193
local terms energy: -495.406685
where:
bonds (distance) C4'-P energy: -93.087
bonds (distance) P-C4' energy: -87.313
flat angles C4'-P-C4' energy: -90.940
flat angles P-C4'-P energy: -75.473
tors. eta vs tors. theta energy: -148.594
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: 4
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1442.534072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.534072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.078006 (E_RNA)
where:
Base-Base interactions energy: -954.716
where: short stacking energy: -420.898
Base-Backbone interact. energy: -2.476
local terms energy: -486.885531
where:
bonds (distance) C4'-P energy: -88.654
bonds (distance) P-C4' energy: -87.595
flat angles C4'-P-C4' energy: -105.361
flat angles P-C4'-P energy: -76.137
tors. eta vs tors. theta energy: -129.139
Dist. restrs. and SS energy: 1.544 (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: 6
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1320.578827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.578827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.385236 (E_RNA)
where:
Base-Base interactions energy: -887.873
where: short stacking energy: -377.111
Base-Backbone interact. energy: -0.102
local terms energy: -433.410265
where:
bonds (distance) C4'-P energy: -91.456
bonds (distance) P-C4' energy: -91.180
flat angles C4'-P-C4' energy: -95.982
flat angles P-C4'-P energy: -54.319
tors. eta vs tors. theta energy: -100.474
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: 6, replica: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -1286.145248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.145248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.092812 (E_RNA)
where:
Base-Base interactions energy: -842.898
where: short stacking energy: -355.495
Base-Backbone interact. energy: 0.933
local terms energy: -445.127538
where:
bonds (distance) C4'-P energy: -92.255
bonds (distance) P-C4' energy: -88.206
flat angles C4'-P-C4' energy: -109.651
flat angles P-C4'-P energy: -57.126
tors. eta vs tors. theta energy: -97.889
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: 1
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -1254.243805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.243805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.671952 (E_RNA)
where:
Base-Base interactions energy: -830.088
where: short stacking energy: -374.566
Base-Backbone interact. energy: -0.871
local terms energy: -424.712207
where:
bonds (distance) C4'-P energy: -84.108
bonds (distance) P-C4' energy: -82.370
flat angles C4'-P-C4' energy: -90.565
flat angles P-C4'-P energy: -56.608
tors. eta vs tors. theta energy: -111.062
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: 7
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -1175.096517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.096517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.222659 (E_RNA)
where:
Base-Base interactions energy: -757.670
where: short stacking energy: -330.085
Base-Backbone interact. energy: 0.047
local terms energy: -418.600493
where:
bonds (distance) C4'-P energy: -92.322
bonds (distance) P-C4' energy: -83.021
flat angles C4'-P-C4' energy: -87.159
flat angles P-C4'-P energy: -65.436
tors. eta vs tors. theta energy: -90.662
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: 2
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -1092.869019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.869019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.699105 (E_RNA)
where:
Base-Base interactions energy: -715.631
where: short stacking energy: -295.664
Base-Backbone interact. energy: -2.688
local terms energy: -377.380210
where:
bonds (distance) C4'-P energy: -85.533
bonds (distance) P-C4' energy: -80.104
flat angles C4'-P-C4' energy: -68.818
flat angles P-C4'-P energy: -57.740
tors. eta vs tors. theta energy: -85.186
Dist. restrs. and SS energy: 2.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -1060.601983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.601983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.236689 (E_RNA)
where:
Base-Base interactions energy: -695.602
where: short stacking energy: -295.548
Base-Backbone interact. energy: -0.724
local terms energy: -366.910866
where:
bonds (distance) C4'-P energy: -87.902
bonds (distance) P-C4' energy: -66.105
flat angles C4'-P-C4' energy: -91.496
flat angles P-C4'-P energy: -49.205
tors. eta vs tors. theta energy: -72.203
Dist. restrs. and SS energy: 2.635 (S_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: 109
Temperature: 0.900000
Total energy: -1714.753370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.753370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1715.149708 (E_RNA)
where:
Base-Base interactions energy: -1182.198
where: short stacking energy: -513.887
Base-Backbone interact. energy: 1.596
local terms energy: -534.547765
where:
bonds (distance) C4'-P energy: -102.148
bonds (distance) P-C4' energy: -88.525
flat angles C4'-P-C4' energy: -120.577
flat angles P-C4'-P energy: -70.299
tors. eta vs tors. theta energy: -152.998
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: 2, replica: 8
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1644.558986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.558986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.101333 (E_RNA)
where:
Base-Base interactions energy: -1125.470
where: short stacking energy: -462.533
Base-Backbone interact. energy: -0.588
local terms energy: -519.042850
where:
bonds (distance) C4'-P energy: -103.650
bonds (distance) P-C4' energy: -95.113
flat angles C4'-P-C4' energy: -114.048
flat angles P-C4'-P energy: -73.124
tors. eta vs tors. theta energy: -133.108
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: 10
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1498.712757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.712757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.120736 (E_RNA)
where:
Base-Base interactions energy: -1005.721
where: short stacking energy: -443.620
Base-Backbone interact. energy: -1.272
local terms energy: -493.128033
where:
bonds (distance) C4'-P energy: -82.964
bonds (distance) P-C4' energy: -94.506
flat angles C4'-P-C4' energy: -105.293
flat angles P-C4'-P energy: -73.443
tors. eta vs tors. theta energy: -136.922
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: 4, replica: 4
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1453.147780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.147780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.406137 (E_RNA)
where:
Base-Base interactions energy: -961.656
where: short stacking energy: -422.986
Base-Backbone interact. energy: -1.120
local terms energy: -491.629917
where:
bonds (distance) C4'-P energy: -97.484
bonds (distance) P-C4' energy: -99.538
flat angles C4'-P-C4' energy: -96.777
flat angles P-C4'-P energy: -73.939
tors. eta vs tors. theta energy: -123.893
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: 5, replica: 6
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1356.941630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.941630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.492283 (E_RNA)
where:
Base-Base interactions energy: -906.606
where: short stacking energy: -415.924
Base-Backbone interact. energy: -0.772
local terms energy: -450.114564
where:
bonds (distance) C4'-P energy: -82.393
bonds (distance) P-C4' energy: -91.891
flat angles C4'-P-C4' energy: -100.394
flat angles P-C4'-P energy: -56.996
tors. eta vs tors. theta energy: -118.442
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: 6, replica: 3
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -1349.671615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.671615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.424672 (E_RNA)
where:
Base-Base interactions energy: -897.463
where: short stacking energy: -385.230
Base-Backbone interact. energy: 6.222
local terms energy: -459.184216
where:
bonds (distance) C4'-P energy: -81.777
bonds (distance) P-C4' energy: -90.748
flat angles C4'-P-C4' energy: -97.008
flat angles P-C4'-P energy: -72.356
tors. eta vs tors. theta energy: -117.296
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: 7, replica: 1
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -1243.526688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.526688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.688084 (E_RNA)
where:
Base-Base interactions energy: -827.298
where: short stacking energy: -349.675
Base-Backbone interact. energy: 1.977
local terms energy: -420.367869
where:
bonds (distance) C4'-P energy: -88.705
bonds (distance) P-C4' energy: -83.042
flat angles C4'-P-C4' energy: -91.391
flat angles P-C4'-P energy: -65.958
tors. eta vs tors. theta energy: -91.273
Dist. restrs. and SS energy: 2.161 (S_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: 109
Temperature: 1.250000
Total energy: -1110.211557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.211557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.858378 (E_RNA)
where:
Base-Base interactions energy: -718.966
where: short stacking energy: -328.335
Base-Backbone interact. energy: -2.488
local terms energy: -390.403691
where:
bonds (distance) C4'-P energy: -60.193
bonds (distance) P-C4' energy: -88.891
flat angles C4'-P-C4' energy: -92.142
flat angles P-C4'-P energy: -58.299
tors. eta vs tors. theta energy: -90.878
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: 9, replica: 7
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -1105.763749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.763749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.560651 (E_RNA)
where:
Base-Base interactions energy: -715.295
where: short stacking energy: -300.363
Base-Backbone interact. energy: 0.298
local terms energy: -391.564583
where:
bonds (distance) C4'-P energy: -85.150
bonds (distance) P-C4' energy: -84.305
flat angles C4'-P-C4' energy: -83.091
flat angles P-C4'-P energy: -55.801
tors. eta vs tors. theta energy: -83.216
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: 10, replica: 5
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -1071.984318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.984318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.162444 (E_RNA)
where:
Base-Base interactions energy: -712.679
where: short stacking energy: -297.409
Base-Backbone interact. energy: 2.852
local terms energy: -364.335829
where:
bonds (distance) C4'-P energy: -61.295
bonds (distance) P-C4' energy: -94.001
flat angles C4'-P-C4' energy: -89.477
flat angles P-C4'-P energy: -46.999
tors. eta vs tors. theta energy: -72.564
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: 9
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1709.003167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.003167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.334737 (E_RNA)
where:
Base-Base interactions energy: -1175.917
where: short stacking energy: -512.931
Base-Backbone interact. energy: -2.317
local terms energy: -532.100931
where:
bonds (distance) C4'-P energy: -93.239
bonds (distance) P-C4' energy: -86.916
flat angles C4'-P-C4' energy: -117.230
flat angles P-C4'-P energy: -78.735
tors. eta vs tors. theta energy: -155.981
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: 2, replica: 8
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1605.919246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.919246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.332422 (E_RNA)
where:
Base-Base interactions energy: -1114.828
where: short stacking energy: -478.732
Base-Backbone interact. energy: -2.270
local terms energy: -490.234959
where:
bonds (distance) C4'-P energy: -90.518
bonds (distance) P-C4' energy: -85.347
flat angles C4'-P-C4' energy: -102.262
flat angles P-C4'-P energy: -66.327
tors. eta vs tors. theta energy: -145.780
Dist. restrs. and SS energy: 1.413 (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: 10
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1498.317494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.317494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.116021 (E_RNA)
where:
Base-Base interactions energy: -1014.961
where: short stacking energy: -474.854
Base-Backbone interact. energy: -1.861
local terms energy: -482.294245
where:
bonds (distance) C4'-P energy: -87.263
bonds (distance) P-C4' energy: -89.217
flat angles C4'-P-C4' energy: -107.962
flat angles P-C4'-P energy: -55.374
tors. eta vs tors. theta energy: -142.477
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: 4
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1456.568376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.568376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.881116 (E_RNA)
where:
Base-Base interactions energy: -975.789
where: short stacking energy: -403.113
Base-Backbone interact. energy: -1.334
local terms energy: -479.757382
where:
bonds (distance) C4'-P energy: -99.501
bonds (distance) P-C4' energy: -90.399
flat angles C4'-P-C4' energy: -103.466
flat angles P-C4'-P energy: -67.802
tors. eta vs tors. theta energy: -118.590
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: 6
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1325.810188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.810188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.476156 (E_RNA)
where:
Base-Base interactions energy: -894.504
where: short stacking energy: -378.709
Base-Backbone interact. energy: -1.404
local terms energy: -431.567542
where:
bonds (distance) C4'-P energy: -75.881
bonds (distance) P-C4' energy: -93.642
flat angles C4'-P-C4' energy: -98.919
flat angles P-C4'-P energy: -55.462
tors. eta vs tors. theta energy: -107.664
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: 110
Temperature: 1.150000
Total energy: -1276.576232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.576232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.395935 (E_RNA)
where:
Base-Base interactions energy: -870.448
where: short stacking energy: -358.034
Base-Backbone interact. energy: 0.253
local terms energy: -408.200512
where:
bonds (distance) C4'-P energy: -69.976
bonds (distance) P-C4' energy: -91.188
flat angles C4'-P-C4' energy: -103.165
flat angles P-C4'-P energy: -50.685
tors. eta vs tors. theta energy: -93.186
Dist. restrs. and SS energy: 1.820 (S_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: 110
Temperature: 1.200000
Total energy: -1243.555938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.157453 (E_RNA)
where:
Base-Base interactions energy: -802.106
where: short stacking energy: -364.889
Base-Backbone interact. energy: 0.691
local terms energy: -442.741930
where:
bonds (distance) C4'-P energy: -85.376
bonds (distance) P-C4' energy: -84.551
flat angles C4'-P-C4' energy: -100.093
flat angles P-C4'-P energy: -60.222
tors. eta vs tors. theta energy: -112.501
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: 8, replica: 2
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -1150.388134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.388134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.743536 (E_RNA)
where:
Base-Base interactions energy: -772.372
where: short stacking energy: -335.865
Base-Backbone interact. energy: -0.158
local terms energy: -379.214199
where:
bonds (distance) C4'-P energy: -76.673
bonds (distance) P-C4' energy: -84.190
flat angles C4'-P-C4' energy: -80.532
flat angles P-C4'-P energy: -44.212
tors. eta vs tors. theta energy: -93.607
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -1097.843408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.843408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.529064 (E_RNA)
where:
Base-Base interactions energy: -718.146
where: short stacking energy: -292.943
Base-Backbone interact. energy: 3.646
local terms energy: -386.028936
where:
bonds (distance) C4'-P energy: -78.467
bonds (distance) P-C4' energy: -91.408
flat angles C4'-P-C4' energy: -89.014
flat angles P-C4'-P energy: -49.059
tors. eta vs tors. theta energy: -78.080
Dist. restrs. and SS energy: 2.686 (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: 7
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -1042.865035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.865035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.083850 (E_RNA)
where:
Base-Base interactions energy: -668.970
where: short stacking energy: -279.270
Base-Backbone interact. energy: -2.782
local terms energy: -373.331654
where:
bonds (distance) C4'-P energy: -84.529
bonds (distance) P-C4' energy: -81.091
flat angles C4'-P-C4' energy: -80.380
flat angles P-C4'-P energy: -55.052
tors. eta vs tors. theta energy: -72.280
Dist. restrs. and SS energy: 2.219 (S_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: 111
Temperature: 0.900000
Total energy: -1718.642818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.642818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.010343 (E_RNA)
where:
Base-Base interactions energy: -1180.968
where: short stacking energy: -530.618
Base-Backbone interact. energy: -0.722
local terms energy: -537.319710
where:
bonds (distance) C4'-P energy: -96.888
bonds (distance) P-C4' energy: -91.877
flat angles C4'-P-C4' energy: -108.538
flat angles P-C4'-P energy: -76.097
tors. eta vs tors. theta energy: -163.920
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: 2, replica: 8
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1672.562511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.562511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.481406 (E_RNA)
where:
Base-Base interactions energy: -1147.296
where: short stacking energy: -477.010
Base-Backbone interact. energy: -0.174
local terms energy: -526.010998
where:
bonds (distance) C4'-P energy: -105.845
bonds (distance) P-C4' energy: -96.784
flat angles C4'-P-C4' energy: -100.584
flat angles P-C4'-P energy: -71.565
tors. eta vs tors. theta energy: -151.232
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: 3, replica: 10
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1460.516654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.516654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.329678 (E_RNA)
where:
Base-Base interactions energy: -965.736
where: short stacking energy: -415.988
Base-Backbone interact. energy: -0.818
local terms energy: -494.775890
where:
bonds (distance) C4'-P energy: -97.861
bonds (distance) P-C4' energy: -92.587
flat angles C4'-P-C4' energy: -103.298
flat angles P-C4'-P energy: -65.867
tors. eta vs tors. theta energy: -135.163
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: 4, replica: 4
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1452.269826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.269826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.781270 (E_RNA)
where:
Base-Base interactions energy: -982.244
where: short stacking energy: -421.666
Base-Backbone interact. energy: -1.286
local terms energy: -469.251295
where:
bonds (distance) C4'-P energy: -79.438
bonds (distance) P-C4' energy: -90.959
flat angles C4'-P-C4' energy: -103.937
flat angles P-C4'-P energy: -73.851
tors. eta vs tors. theta energy: -121.066
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: 5, replica: 6
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1304.723538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.723538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.599516 (E_RNA)
where:
Base-Base interactions energy: -868.732
where: short stacking energy: -380.887
Base-Backbone interact. energy: -2.444
local terms energy: -435.423324
where:
bonds (distance) C4'-P energy: -77.028
bonds (distance) P-C4' energy: -93.458
flat angles C4'-P-C4' energy: -95.066
flat angles P-C4'-P energy: -67.168
tors. eta vs tors. theta energy: -102.703
Dist. restrs. and SS energy: 1.876 (S_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: 111
Temperature: 1.150000
Total energy: -1282.133466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.133466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.176139 (E_RNA)
where:
Base-Base interactions energy: -854.978
where: short stacking energy: -372.180
Base-Backbone interact. energy: -1.356
local terms energy: -426.841818
where:
bonds (distance) C4'-P energy: -75.772
bonds (distance) P-C4' energy: -76.034
flat angles C4'-P-C4' energy: -104.319
flat angles P-C4'-P energy: -63.585
tors. eta vs tors. theta energy: -107.132
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: 7, replica: 1
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -1233.180780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.180780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.924952 (E_RNA)
where:
Base-Base interactions energy: -806.927
where: short stacking energy: -339.819
Base-Backbone interact. energy: -1.748
local terms energy: -426.249005
where:
bonds (distance) C4'-P energy: -87.289
bonds (distance) P-C4' energy: -86.759
flat angles C4'-P-C4' energy: -87.288
flat angles P-C4'-P energy: -64.513
tors. eta vs tors. theta energy: -100.399
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: 8, replica: 2
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -1110.001475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.001475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.727061 (E_RNA)
where:
Base-Base interactions energy: -739.939
where: short stacking energy: -315.877
Base-Backbone interact. energy: -0.582
local terms energy: -371.205790
where:
bonds (distance) C4'-P energy: -78.327
bonds (distance) P-C4' energy: -84.753
flat angles C4'-P-C4' energy: -81.694
flat angles P-C4'-P energy: -51.128
tors. eta vs tors. theta energy: -75.303
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: 9, replica: 5
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -1071.660557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.660557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.290638 (E_RNA)
where:
Base-Base interactions energy: -717.606
where: short stacking energy: -306.036
Base-Backbone interact. energy: -1.497
local terms energy: -354.187616
where:
bonds (distance) C4'-P energy: -72.118
bonds (distance) P-C4' energy: -69.109
flat angles C4'-P-C4' energy: -90.504
flat angles P-C4'-P energy: -51.580
tors. eta vs tors. theta energy: -70.878
Dist. restrs. and SS energy: 1.630 (S_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: 111
Temperature: 1.350000
Total energy: -1069.859098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.859098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.021142 (E_RNA)
where:
Base-Base interactions energy: -697.716
where: short stacking energy: -297.243
Base-Backbone interact. energy: -2.308
local terms energy: -371.997132
where:
bonds (distance) C4'-P energy: -73.416
bonds (distance) P-C4' energy: -76.773
flat angles C4'-P-C4' energy: -89.836
flat angles P-C4'-P energy: -52.137
tors. eta vs tors. theta energy: -79.834
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: 1, replica: 9
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1741.606130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.606130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.897270 (E_RNA)
where:
Base-Base interactions energy: -1183.746
where: short stacking energy: -502.114
Base-Backbone interact. energy: -1.402
local terms energy: -556.748372
where:
bonds (distance) C4'-P energy: -98.565
bonds (distance) P-C4' energy: -102.420
flat angles C4'-P-C4' energy: -106.485
flat angles P-C4'-P energy: -87.502
tors. eta vs tors. theta energy: -161.776
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: 2, replica: 8
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1664.266384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.266384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.930182 (E_RNA)
where:
Base-Base interactions energy: -1157.267
where: short stacking energy: -491.575
Base-Backbone interact. energy: -1.082
local terms energy: -506.580351
where:
bonds (distance) C4'-P energy: -87.148
bonds (distance) P-C4' energy: -97.636
flat angles C4'-P-C4' energy: -112.262
flat angles P-C4'-P energy: -72.135
tors. eta vs tors. theta energy: -137.400
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: 4
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1500.009290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.009290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.707539 (E_RNA)
where:
Base-Base interactions energy: -1023.084
where: short stacking energy: -439.284
Base-Backbone interact. energy: -1.586
local terms energy: -476.038229
where:
bonds (distance) C4'-P energy: -89.290
bonds (distance) P-C4' energy: -86.183
flat angles C4'-P-C4' energy: -112.249
flat angles P-C4'-P energy: -62.103
tors. eta vs tors. theta energy: -126.213
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: 10
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1440.367445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.367445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.163393 (E_RNA)
where:
Base-Base interactions energy: -967.172
where: short stacking energy: -443.781
Base-Backbone interact. energy: -0.859
local terms energy: -474.132640
where:
bonds (distance) C4'-P energy: -81.321
bonds (distance) P-C4' energy: -93.258
flat angles C4'-P-C4' energy: -104.744
flat angles P-C4'-P energy: -64.913
tors. eta vs tors. theta energy: -129.896
Dist. restrs. and SS energy: 1.796 (S_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: 112
Temperature: 1.100000
Total energy: -1336.473366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.473366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.818772 (E_RNA)
where:
Base-Base interactions energy: -889.388
where: short stacking energy: -400.633
Base-Backbone interact. energy: -1.964
local terms energy: -448.466964
where:
bonds (distance) C4'-P energy: -81.997
bonds (distance) P-C4' energy: -91.665
flat angles C4'-P-C4' energy: -100.506
flat angles P-C4'-P energy: -55.451
tors. eta vs tors. theta energy: -118.848
Dist. restrs. and SS energy: 3.345 (S_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: 112
Temperature: 1.150000
Total energy: -1271.876700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.876700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.572939 (E_RNA)
where:
Base-Base interactions energy: -859.404
where: short stacking energy: -370.291
Base-Backbone interact. energy: -1.505
local terms energy: -411.664034
where:
bonds (distance) C4'-P energy: -78.436
bonds (distance) P-C4' energy: -78.074
flat angles C4'-P-C4' energy: -103.186
flat angles P-C4'-P energy: -50.842
tors. eta vs tors. theta energy: -101.126
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: 7, replica: 1
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -1220.882877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.882877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.084590 (E_RNA)
where:
Base-Base interactions energy: -803.600
where: short stacking energy: -351.653
Base-Backbone interact. energy: -3.255
local terms energy: -416.229162
where:
bonds (distance) C4'-P energy: -75.924
bonds (distance) P-C4' energy: -91.303
flat angles C4'-P-C4' energy: -91.659
flat angles P-C4'-P energy: -59.482
tors. eta vs tors. theta energy: -97.861
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: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -1126.769297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.769297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.848724 (E_RNA)
where:
Base-Base interactions energy: -739.408
where: short stacking energy: -318.359
Base-Backbone interact. energy: -0.418
local terms energy: -389.022071
where:
bonds (distance) C4'-P energy: -86.897
bonds (distance) P-C4' energy: -73.781
flat angles C4'-P-C4' energy: -78.777
flat angles P-C4'-P energy: -60.631
tors. eta vs tors. theta energy: -88.936
Dist. restrs. and SS energy: 2.079 (S_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: 112
Temperature: 1.300000
Total energy: -1124.080881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.080881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.100427 (E_RNA)
where:
Base-Base interactions energy: -748.838
where: short stacking energy: -334.232
Base-Backbone interact. energy: -0.445
local terms energy: -375.818051
where:
bonds (distance) C4'-P energy: -72.591
bonds (distance) P-C4' energy: -77.453
flat angles C4'-P-C4' energy: -84.299
flat angles P-C4'-P energy: -47.064
tors. eta vs tors. theta energy: -94.413
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: 10, replica: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -1041.937049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.937049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.940172 (E_RNA)
where:
Base-Base interactions energy: -660.829
where: short stacking energy: -289.392
Base-Backbone interact. energy: -2.013
local terms energy: -381.098142
where:
bonds (distance) C4'-P energy: -87.247
bonds (distance) P-C4' energy: -81.438
flat angles C4'-P-C4' energy: -83.584
flat angles P-C4'-P energy: -50.207
tors. eta vs tors. theta energy: -78.622
Dist. restrs. and SS energy: 2.003 (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: 9
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1731.408188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1731.408188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.830436 (E_RNA)
where:
Base-Base interactions energy: -1188.120
where: short stacking energy: -514.123
Base-Backbone interact. energy: -0.886
local terms energy: -542.824210
where:
bonds (distance) C4'-P energy: -91.538
bonds (distance) P-C4' energy: -103.619
flat angles C4'-P-C4' energy: -105.857
flat angles P-C4'-P energy: -78.507
tors. eta vs tors. theta energy: -163.303
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: 8
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1640.023954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.023954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.993506 (E_RNA)
where:
Base-Base interactions energy: -1118.395
where: short stacking energy: -479.091
Base-Backbone interact. energy: -2.574
local terms energy: -520.024334
where:
bonds (distance) C4'-P energy: -107.940
bonds (distance) P-C4' energy: -99.174
flat angles C4'-P-C4' energy: -106.121
flat angles P-C4'-P energy: -63.686
tors. eta vs tors. theta energy: -143.103
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: 3, replica: 4
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1489.836608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.836608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.845956 (E_RNA)
where:
Base-Base interactions energy: -1001.557
where: short stacking energy: -435.177
Base-Backbone interact. energy: 0.118
local terms energy: -489.406844
where:
bonds (distance) C4'-P energy: -89.291
bonds (distance) P-C4' energy: -99.149
flat angles C4'-P-C4' energy: -109.042
flat angles P-C4'-P energy: -67.787
tors. eta vs tors. theta energy: -124.138
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: 10
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1447.440461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.440461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.709066 (E_RNA)
where:
Base-Base interactions energy: -965.815
where: short stacking energy: -437.030
Base-Backbone interact. energy: -1.460
local terms energy: -481.433192
where:
bonds (distance) C4'-P energy: -97.897
bonds (distance) P-C4' energy: -86.387
flat angles C4'-P-C4' energy: -90.340
flat angles P-C4'-P energy: -69.865
tors. eta vs tors. theta energy: -136.944
Dist. restrs. and SS energy: 1.269 (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: 6
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1372.802889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.802889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.698064 (E_RNA)
where:
Base-Base interactions energy: -913.404
where: short stacking energy: -411.572
Base-Backbone interact. energy: -2.629
local terms energy: -458.665255
where:
bonds (distance) C4'-P energy: -88.105
bonds (distance) P-C4' energy: -90.476
flat angles C4'-P-C4' energy: -109.946
flat angles P-C4'-P energy: -54.624
tors. eta vs tors. theta energy: -115.513
Dist. restrs. and SS energy: 1.895 (S_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: 113
Temperature: 1.150000
Total energy: -1288.876112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.876112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.750439 (E_RNA)
where:
Base-Base interactions energy: -855.933
where: short stacking energy: -353.978
Base-Backbone interact. energy: 0.225
local terms energy: -435.042962
where:
bonds (distance) C4'-P energy: -70.806
bonds (distance) P-C4' energy: -89.492
flat angles C4'-P-C4' energy: -107.616
flat angles P-C4'-P energy: -74.347
tors. eta vs tors. theta energy: -92.783
Dist. restrs. and SS energy: 1.874 (S_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: 113
Temperature: 1.200000
Total energy: -1229.166429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.166429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.645266 (E_RNA)
where:
Base-Base interactions energy: -831.773
where: short stacking energy: -359.236
Base-Backbone interact. energy: 0.934
local terms energy: -399.806482
where:
bonds (distance) C4'-P energy: -83.770
bonds (distance) P-C4' energy: -85.506
flat angles C4'-P-C4' energy: -88.252
flat angles P-C4'-P energy: -46.204
tors. eta vs tors. theta energy: -96.074
Dist. restrs. and SS energy: 1.479 (S_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: -1133.413901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.413901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.819149 (E_RNA)
where:
Base-Base interactions energy: -758.806
where: short stacking energy: -333.931
Base-Backbone interact. energy: -2.118
local terms energy: -373.894713
where:
bonds (distance) C4'-P energy: -87.475
bonds (distance) P-C4' energy: -65.434
flat angles C4'-P-C4' energy: -82.553
flat angles P-C4'-P energy: -49.836
tors. eta vs tors. theta energy: -88.597
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: 7
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -1103.290517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.290517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.452356 (E_RNA)
where:
Base-Base interactions energy: -733.108
where: short stacking energy: -306.993
Base-Backbone interact. energy: -0.884
local terms energy: -371.460075
where:
bonds (distance) C4'-P energy: -73.906
bonds (distance) P-C4' energy: -86.709
flat angles C4'-P-C4' energy: -88.846
flat angles P-C4'-P energy: -51.257
tors. eta vs tors. theta energy: -70.743
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: 5
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -1084.036446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.036446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.072696 (E_RNA)
where:
Base-Base interactions energy: -714.891
where: short stacking energy: -294.243
Base-Backbone interact. energy: 4.040
local terms energy: -375.221817
where:
bonds (distance) C4'-P energy: -72.930
bonds (distance) P-C4' energy: -82.249
flat angles C4'-P-C4' energy: -95.523
flat angles P-C4'-P energy: -53.410
tors. eta vs tors. theta energy: -71.110
Dist. restrs. and SS energy: 2.036 (S_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: 114
Temperature: 0.900000
Total energy: -1728.690865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.690865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1729.566944 (E_RNA)
where:
Base-Base interactions energy: -1176.002
where: short stacking energy: -509.971
Base-Backbone interact. energy: -0.782
local terms energy: -552.782335
where:
bonds (distance) C4'-P energy: -110.450
bonds (distance) P-C4' energy: -89.392
flat angles C4'-P-C4' energy: -112.768
flat angles P-C4'-P energy: -76.064
tors. eta vs tors. theta energy: -164.108
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: 8
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1646.663096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.663096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.364220 (E_RNA)
where:
Base-Base interactions energy: -1152.214
where: short stacking energy: -500.044
Base-Backbone interact. energy: 1.598
local terms energy: -496.748338
where:
bonds (distance) C4'-P energy: -81.431
bonds (distance) P-C4' energy: -89.081
flat angles C4'-P-C4' energy: -108.889
flat angles P-C4'-P energy: -71.830
tors. eta vs tors. theta energy: -145.517
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: 4
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1480.458818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.458818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.038905 (E_RNA)
where:
Base-Base interactions energy: -986.498
where: short stacking energy: -449.870
Base-Backbone interact. energy: 0.220
local terms energy: -494.761557
where:
bonds (distance) C4'-P energy: -92.282
bonds (distance) P-C4' energy: -92.098
flat angles C4'-P-C4' energy: -110.071
flat angles P-C4'-P energy: -72.383
tors. eta vs tors. theta energy: -127.927
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: 4, replica: 10
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1457.324922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.324922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.629679 (E_RNA)
where:
Base-Base interactions energy: -956.976
where: short stacking energy: -430.908
Base-Backbone interact. energy: -0.650
local terms energy: -500.004081
where:
bonds (distance) C4'-P energy: -91.202
bonds (distance) P-C4' energy: -98.798
flat angles C4'-P-C4' energy: -103.763
flat angles P-C4'-P energy: -71.215
tors. eta vs tors. theta energy: -135.026
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: 5, replica: 6
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -1370.505205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.505205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.246793 (E_RNA)
where:
Base-Base interactions energy: -898.213
where: short stacking energy: -388.136
Base-Backbone interact. energy: 0.464
local terms energy: -473.497333
where:
bonds (distance) C4'-P energy: -90.269
bonds (distance) P-C4' energy: -90.478
flat angles C4'-P-C4' energy: -106.736
flat angles P-C4'-P energy: -67.933
tors. eta vs tors. theta energy: -118.081
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: 6, replica: 3
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -1300.272909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.272909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.848503 (E_RNA)
where:
Base-Base interactions energy: -851.037
where: short stacking energy: -363.987
Base-Backbone interact. energy: -0.714
local terms energy: -449.098053
where:
bonds (distance) C4'-P energy: -86.189
bonds (distance) P-C4' energy: -94.790
flat angles C4'-P-C4' energy: -97.179
flat angles P-C4'-P energy: -71.647
tors. eta vs tors. theta energy: -99.292
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: 7, replica: 1
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -1244.088705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.088705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.970437 (E_RNA)
where:
Base-Base interactions energy: -821.810
where: short stacking energy: -347.883
Base-Backbone interact. energy: 2.622
local terms energy: -425.782862
where:
bonds (distance) C4'-P energy: -72.591
bonds (distance) P-C4' energy: -101.182
flat angles C4'-P-C4' energy: -99.946
flat angles P-C4'-P energy: -60.001
tors. eta vs tors. theta energy: -92.063
Dist. restrs. and SS energy: 0.882 (S_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: 114
Temperature: 1.250000
Total energy: -1161.687789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.687789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.724322 (E_RNA)
where:
Base-Base interactions energy: -786.371
where: short stacking energy: -357.830
Base-Backbone interact. energy: -1.382
local terms energy: -374.971688
where:
bonds (distance) C4'-P energy: -70.389
bonds (distance) P-C4' energy: -79.785
flat angles C4'-P-C4' energy: -84.056
flat angles P-C4'-P energy: -38.355
tors. eta vs tors. theta energy: -102.387
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: 9, replica: 5
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -1115.750909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.750909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.110053 (E_RNA)
where:
Base-Base interactions energy: -758.737
where: short stacking energy: -320.439
Base-Backbone interact. energy: 0.215
local terms energy: -359.588490
where:
bonds (distance) C4'-P energy: -72.652
bonds (distance) P-C4' energy: -87.553
flat angles C4'-P-C4' energy: -77.031
flat angles P-C4'-P energy: -40.048
tors. eta vs tors. theta energy: -82.304
Dist. restrs. and SS energy: 2.359 (S_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: 114
Temperature: 1.350000
Total energy: -1062.737405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.737405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.997293 (E_RNA)
where:
Base-Base interactions energy: -682.877
where: short stacking energy: -293.336
Base-Backbone interact. energy: 0.211
local terms energy: -382.331588
where:
bonds (distance) C4'-P energy: -78.472
bonds (distance) P-C4' energy: -82.394
flat angles C4'-P-C4' energy: -95.324
flat angles P-C4'-P energy: -51.750
tors. eta vs tors. theta energy: -74.392
Dist. restrs. and SS energy: 2.260 (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: 9
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1734.491132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.491132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.999660 (E_RNA)
where:
Base-Base interactions energy: -1185.068
where: short stacking energy: -478.868
Base-Backbone interact. energy: -1.488
local terms energy: -548.444292
where:
bonds (distance) C4'-P energy: -105.483
bonds (distance) P-C4' energy: -99.179
flat angles C4'-P-C4' energy: -114.212
flat angles P-C4'-P energy: -65.515
tors. eta vs tors. theta energy: -164.055
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: 8
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1651.086490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.086490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.401247 (E_RNA)
where:
Base-Base interactions energy: -1137.488
where: short stacking energy: -482.628
Base-Backbone interact. energy: -2.371
local terms energy: -512.541662
where:
bonds (distance) C4'-P energy: -98.591
bonds (distance) P-C4' energy: -85.921
flat angles C4'-P-C4' energy: -108.482
flat angles P-C4'-P energy: -77.342
tors. eta vs tors. theta energy: -142.206
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: 3, replica: 4
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1510.172977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.172977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.083616 (E_RNA)
where:
Base-Base interactions energy: -1007.892
where: short stacking energy: -458.446
Base-Backbone interact. energy: -0.029
local terms energy: -503.162734
where:
bonds (distance) C4'-P energy: -98.554
bonds (distance) P-C4' energy: -98.606
flat angles C4'-P-C4' energy: -98.661
flat angles P-C4'-P energy: -73.093
tors. eta vs tors. theta energy: -134.249
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: 4, replica: 10
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1454.070605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.070605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.914243 (E_RNA)
where:
Base-Base interactions energy: -973.372
where: short stacking energy: -440.816
Base-Backbone interact. energy: -1.801
local terms energy: -480.740564
where:
bonds (distance) C4'-P energy: -82.626
bonds (distance) P-C4' energy: -96.696
flat angles C4'-P-C4' energy: -101.172
flat angles P-C4'-P energy: -68.069
tors. eta vs tors. theta energy: -132.177
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: 5, replica: 6
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -1354.348483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.348483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.017865 (E_RNA)
where:
Base-Base interactions energy: -895.394
where: short stacking energy: -382.748
Base-Backbone interact. energy: -0.122
local terms energy: -460.502392
where:
bonds (distance) C4'-P energy: -100.213
bonds (distance) P-C4' energy: -91.662
flat angles C4'-P-C4' energy: -93.134
flat angles P-C4'-P energy: -65.589
tors. eta vs tors. theta energy: -109.905
Dist. restrs. and SS energy: 1.669 (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: 3
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -1278.814305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.814305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.457936 (E_RNA)
where:
Base-Base interactions energy: -870.282
where: short stacking energy: -367.642
Base-Backbone interact. energy: -1.052
local terms energy: -408.123714
where:
bonds (distance) C4'-P energy: -75.673
bonds (distance) P-C4' energy: -79.159
flat angles C4'-P-C4' energy: -93.909
flat angles P-C4'-P energy: -63.225
tors. eta vs tors. theta energy: -96.158
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: 7, replica: 1
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -1270.536027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.536027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.495552 (E_RNA)
where:
Base-Base interactions energy: -845.265
where: short stacking energy: -370.041
Base-Backbone interact. energy: -1.091
local terms energy: -425.139705
where:
bonds (distance) C4'-P energy: -87.746
bonds (distance) P-C4' energy: -71.467
flat angles C4'-P-C4' energy: -91.589
flat angles P-C4'-P energy: -57.171
tors. eta vs tors. theta energy: -117.166
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: 8, replica: 5
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -1169.801844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.801844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.618239 (E_RNA)
where:
Base-Base interactions energy: -780.228
where: short stacking energy: -321.466
Base-Backbone interact. energy: -0.632
local terms energy: -389.757993
where:
bonds (distance) C4'-P energy: -70.371
bonds (distance) P-C4' energy: -77.749
flat angles C4'-P-C4' energy: -99.831
flat angles P-C4'-P energy: -55.191
tors. eta vs tors. theta energy: -86.617
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: 2
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -1078.421582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.421582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.726150 (E_RNA)
where:
Base-Base interactions energy: -725.605
where: short stacking energy: -311.493
Base-Backbone interact. energy: 0.190
local terms energy: -354.310855
where:
bonds (distance) C4'-P energy: -80.399
bonds (distance) P-C4' energy: -73.518
flat angles C4'-P-C4' energy: -72.802
flat angles P-C4'-P energy: -45.748
tors. eta vs tors. theta energy: -81.843
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: 7
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -1061.040838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.040838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.176041 (E_RNA)
where:
Base-Base interactions energy: -704.033
where: short stacking energy: -307.276
Base-Backbone interact. energy: -0.575
local terms energy: -357.568247
where:
bonds (distance) C4'-P energy: -83.040
bonds (distance) P-C4' energy: -84.872
flat angles C4'-P-C4' energy: -80.138
flat angles P-C4'-P energy: -30.941
tors. eta vs tors. theta energy: -78.577
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: 1, replica: 9
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1703.724165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.724165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.869323 (E_RNA)
where:
Base-Base interactions energy: -1163.068
where: short stacking energy: -507.996
Base-Backbone interact. energy: -0.406
local terms energy: -541.396100
where:
bonds (distance) C4'-P energy: -92.564
bonds (distance) P-C4' energy: -101.264
flat angles C4'-P-C4' energy: -118.072
flat angles P-C4'-P energy: -74.301
tors. eta vs tors. theta energy: -155.196
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: 2, replica: 8
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1676.133379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.133379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.466386 (E_RNA)
where:
Base-Base interactions energy: -1151.869
where: short stacking energy: -487.694
Base-Backbone interact. energy: 0.598
local terms energy: -525.195705
where:
bonds (distance) C4'-P energy: -102.020
bonds (distance) P-C4' energy: -98.997
flat angles C4'-P-C4' energy: -112.644
flat angles P-C4'-P energy: -65.023
tors. eta vs tors. theta energy: -146.511
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: 4
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1546.792280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.792280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.955712 (E_RNA)
where:
Base-Base interactions energy: -1040.093
where: short stacking energy: -469.427
Base-Backbone interact. energy: 0.220
local terms energy: -508.082153
where:
bonds (distance) C4'-P energy: -93.373
bonds (distance) P-C4' energy: -93.653
flat angles C4'-P-C4' energy: -108.175
flat angles P-C4'-P energy: -69.224
tors. eta vs tors. theta energy: -143.657
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: 4, replica: 10
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1487.499744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.499744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.794267 (E_RNA)
where:
Base-Base interactions energy: -957.896
where: short stacking energy: -423.379
Base-Backbone interact. energy: -0.487
local terms energy: -529.411361
where:
bonds (distance) C4'-P energy: -92.747
bonds (distance) P-C4' energy: -104.177
flat angles C4'-P-C4' energy: -115.912
flat angles P-C4'-P energy: -76.611
tors. eta vs tors. theta energy: -139.965
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: 5, replica: 6
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1355.492013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.492013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.733165 (E_RNA)
where:
Base-Base interactions energy: -905.852
where: short stacking energy: -396.220
Base-Backbone interact. energy: 0.745
local terms energy: -451.626346
where:
bonds (distance) C4'-P energy: -71.566
bonds (distance) P-C4' energy: -96.337
flat angles C4'-P-C4' energy: -99.677
flat angles P-C4'-P energy: -72.390
tors. eta vs tors. theta energy: -111.656
Dist. restrs. and SS energy: 1.241 (S_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: 116
Temperature: 1.150000
Total energy: -1276.685642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.685642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.653841 (E_RNA)
where:
Base-Base interactions energy: -842.593
where: short stacking energy: -359.642
Base-Backbone interact. energy: -0.253
local terms energy: -434.808323
where:
bonds (distance) C4'-P energy: -88.970
bonds (distance) P-C4' energy: -87.567
flat angles C4'-P-C4' energy: -93.157
flat angles P-C4'-P energy: -62.692
tors. eta vs tors. theta energy: -102.422
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: 116
Temperature: 1.200000
Total energy: -1248.154562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.154562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.655513 (E_RNA)
where:
Base-Base interactions energy: -834.220
where: short stacking energy: -368.771
Base-Backbone interact. energy: -0.500
local terms energy: -414.935828
where:
bonds (distance) C4'-P energy: -92.835
bonds (distance) P-C4' energy: -69.520
flat angles C4'-P-C4' energy: -89.787
flat angles P-C4'-P energy: -59.371
tors. eta vs tors. theta energy: -103.423
Dist. restrs. and SS energy: 1.501 (S_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: 116
Temperature: 1.250000
Total energy: -1231.653289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.653289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.452534 (E_RNA)
where:
Base-Base interactions energy: -824.432
where: short stacking energy: -351.238
Base-Backbone interact. energy: 3.236
local terms energy: -411.256011
where:
bonds (distance) C4'-P energy: -67.205
bonds (distance) P-C4' energy: -77.162
flat angles C4'-P-C4' energy: -104.570
flat angles P-C4'-P energy: -60.179
tors. eta vs tors. theta energy: -102.140
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: 7
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -1046.650262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.650262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.456397 (E_RNA)
where:
Base-Base interactions energy: -674.023
where: short stacking energy: -278.398
Base-Backbone interact. energy: 1.136
local terms energy: -375.569159
where:
bonds (distance) C4'-P energy: -86.445
bonds (distance) P-C4' energy: -96.405
flat angles C4'-P-C4' energy: -87.096
flat angles P-C4'-P energy: -39.621
tors. eta vs tors. theta energy: -66.002
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: 10, replica: 2
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -1033.604375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.604375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.054612 (E_RNA)
where:
Base-Base interactions energy: -671.255
where: short stacking energy: -282.848
Base-Backbone interact. energy: -0.703
local terms energy: -368.096987
where:
bonds (distance) C4'-P energy: -70.474
bonds (distance) P-C4' energy: -84.497
flat angles C4'-P-C4' energy: -88.482
flat angles P-C4'-P energy: -42.457
tors. eta vs tors. theta energy: -82.187
Dist. restrs. and SS energy: 6.450 (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: 9
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1705.216402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.216402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.957745 (E_RNA)
where:
Base-Base interactions energy: -1171.798
where: short stacking energy: -505.788
Base-Backbone interact. energy: -0.987
local terms energy: -534.173024
where:
bonds (distance) C4'-P energy: -101.632
bonds (distance) P-C4' energy: -95.685
flat angles C4'-P-C4' energy: -111.383
flat angles P-C4'-P energy: -75.495
tors. eta vs tors. theta energy: -149.978
Dist. restrs. and SS energy: 1.741 (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: 8
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1655.267721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.267721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.905965 (E_RNA)
where:
Base-Base interactions energy: -1136.911
where: short stacking energy: -499.968
Base-Backbone interact. energy: 0.110
local terms energy: -520.104890
where:
bonds (distance) C4'-P energy: -93.377
bonds (distance) P-C4' energy: -94.591
flat angles C4'-P-C4' energy: -103.543
flat angles P-C4'-P energy: -67.897
tors. eta vs tors. theta energy: -160.697
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: 3, replica: 4
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1529.691450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.691450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.455101 (E_RNA)
where:
Base-Base interactions energy: -1031.668
where: short stacking energy: -468.259
Base-Backbone interact. energy: -0.300
local terms energy: -498.486500
where:
bonds (distance) C4'-P energy: -90.398
bonds (distance) P-C4' energy: -96.937
flat angles C4'-P-C4' energy: -108.847
flat angles P-C4'-P energy: -61.580
tors. eta vs tors. theta energy: -140.725
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: 4, replica: 10
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1466.079400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.079400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.846398 (E_RNA)
where:
Base-Base interactions energy: -964.217
where: short stacking energy: -421.125
Base-Backbone interact. energy: 0.557
local terms energy: -503.185948
where:
bonds (distance) C4'-P energy: -88.564
bonds (distance) P-C4' energy: -87.159
flat angles C4'-P-C4' energy: -113.154
flat angles P-C4'-P energy: -78.926
tors. eta vs tors. theta energy: -135.383
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: 6
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1346.229560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.229560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.186965 (E_RNA)
where:
Base-Base interactions energy: -899.585
where: short stacking energy: -373.888
Base-Backbone interact. energy: -1.118
local terms energy: -447.484250
where:
bonds (distance) C4'-P energy: -71.760
bonds (distance) P-C4' energy: -92.074
flat angles C4'-P-C4' energy: -102.659
flat angles P-C4'-P energy: -69.780
tors. eta vs tors. theta energy: -111.212
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: 6, replica: 1
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -1347.609066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.609066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.018012 (E_RNA)
where:
Base-Base interactions energy: -908.788
where: short stacking energy: -390.260
Base-Backbone interact. energy: 2.760
local terms energy: -441.989266
where:
bonds (distance) C4'-P energy: -84.866
bonds (distance) P-C4' energy: -78.488
flat angles C4'-P-C4' energy: -107.075
flat angles P-C4'-P energy: -58.190
tors. eta vs tors. theta energy: -113.371
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: 3
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -1248.692787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.692787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.630654 (E_RNA)
where:
Base-Base interactions energy: -834.463
where: short stacking energy: -352.292
Base-Backbone interact. energy: -2.521
local terms energy: -412.646696
where:
bonds (distance) C4'-P energy: -87.158
bonds (distance) P-C4' energy: -77.779
flat angles C4'-P-C4' energy: -86.200
flat angles P-C4'-P energy: -67.303
tors. eta vs tors. theta energy: -94.206
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: 5
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -1177.918369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.918369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.466858 (E_RNA)
where:
Base-Base interactions energy: -782.413
where: short stacking energy: -322.421
Base-Backbone interact. energy: 1.996
local terms energy: -401.050320
where:
bonds (distance) C4'-P energy: -93.528
bonds (distance) P-C4' energy: -77.744
flat angles C4'-P-C4' energy: -98.270
flat angles P-C4'-P energy: -55.537
tors. eta vs tors. theta energy: -75.972
Dist. restrs. and SS energy: 3.548 (S_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: 117
Temperature: 1.300000
Total energy: -1038.151797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.151797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.794514 (E_RNA)
where:
Base-Base interactions energy: -704.013
where: short stacking energy: -312.282
Base-Backbone interact. energy: -0.143
local terms energy: -334.638544
where:
bonds (distance) C4'-P energy: -60.911
bonds (distance) P-C4' energy: -75.487
flat angles C4'-P-C4' energy: -77.642
flat angles P-C4'-P energy: -52.235
tors. eta vs tors. theta energy: -68.363
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: 10, replica: 2
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -1026.184505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.184505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.576812 (E_RNA)
where:
Base-Base interactions energy: -691.891
where: short stacking energy: -296.453
Base-Backbone interact. energy: -3.679
local terms energy: -333.006245
where:
bonds (distance) C4'-P energy: -66.989
bonds (distance) P-C4' energy: -73.926
flat angles C4'-P-C4' energy: -90.802
flat angles P-C4'-P energy: -43.391
tors. eta vs tors. theta energy: -57.899
Dist. restrs. and SS energy: 2.392 (S_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: 118
Temperature: 0.900000
Total energy: -1682.376401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.376401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.353251 (E_RNA)
where:
Base-Base interactions energy: -1134.011
where: short stacking energy: -511.284
Base-Backbone interact. energy: -0.432
local terms energy: -548.909758
where:
bonds (distance) C4'-P energy: -96.822
bonds (distance) P-C4' energy: -95.237
flat angles C4'-P-C4' energy: -115.932
flat angles P-C4'-P energy: -83.249
tors. eta vs tors. theta energy: -157.669
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: 2, replica: 9
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1649.957727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.957727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.527490 (E_RNA)
where:
Base-Base interactions energy: -1119.093
where: short stacking energy: -497.582
Base-Backbone interact. energy: -1.886
local terms energy: -529.548815
where:
bonds (distance) C4'-P energy: -88.316
bonds (distance) P-C4' energy: -95.113
flat angles C4'-P-C4' energy: -118.788
flat angles P-C4'-P energy: -70.940
tors. eta vs tors. theta energy: -156.392
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: 10
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1518.894543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.894543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.904721 (E_RNA)
where:
Base-Base interactions energy: -1025.400
where: short stacking energy: -485.486
Base-Backbone interact. energy: -0.502
local terms energy: -494.002609
where:
bonds (distance) C4'-P energy: -90.554
bonds (distance) P-C4' energy: -86.043
flat angles C4'-P-C4' energy: -102.118
flat angles P-C4'-P energy: -77.262
tors. eta vs tors. theta energy: -138.026
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: 4, replica: 4
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1495.930692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.930692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.843694 (E_RNA)
where:
Base-Base interactions energy: -985.013
where: short stacking energy: -413.527
Base-Backbone interact. energy: -2.840
local terms energy: -508.990360
where:
bonds (distance) C4'-P energy: -94.305
bonds (distance) P-C4' energy: -104.766
flat angles C4'-P-C4' energy: -103.168
flat angles P-C4'-P energy: -72.725
tors. eta vs tors. theta energy: -134.025
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: 5, replica: 6
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1357.435052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.435052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.021223 (E_RNA)
where:
Base-Base interactions energy: -900.585
where: short stacking energy: -405.573
Base-Backbone interact. energy: -1.380
local terms energy: -457.056227
where:
bonds (distance) C4'-P energy: -81.819
bonds (distance) P-C4' energy: -86.553
flat angles C4'-P-C4' energy: -108.190
flat angles P-C4'-P energy: -67.772
tors. eta vs tors. theta energy: -112.722
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: 6, replica: 1
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -1281.811208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.811208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.947379 (E_RNA)
where:
Base-Base interactions energy: -846.368
where: short stacking energy: -365.359
Base-Backbone interact. energy: -1.314
local terms energy: -436.265768
where:
bonds (distance) C4'-P energy: -80.760
bonds (distance) P-C4' energy: -94.492
flat angles C4'-P-C4' energy: -100.935
flat angles P-C4'-P energy: -57.756
tors. eta vs tors. theta energy: -102.323
Dist. restrs. and SS energy: 2.136 (S_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: 118
Temperature: 1.200000
Total energy: -1213.574162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.574162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.466079 (E_RNA)
where:
Base-Base interactions energy: -777.617
where: short stacking energy: -341.442
Base-Backbone interact. energy: -0.939
local terms energy: -435.909293
where:
bonds (distance) C4'-P energy: -92.545
bonds (distance) P-C4' energy: -102.941
flat angles C4'-P-C4' energy: -98.232
flat angles P-C4'-P energy: -50.256
tors. eta vs tors. theta energy: -91.935
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: 5
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -1173.900571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.900571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.148814 (E_RNA)
where:
Base-Base interactions energy: -790.721
where: short stacking energy: -342.608
Base-Backbone interact. energy: 0.361
local terms energy: -386.788832
where:
bonds (distance) C4'-P energy: -75.475
bonds (distance) P-C4' energy: -82.496
flat angles C4'-P-C4' energy: -82.264
flat angles P-C4'-P energy: -57.007
tors. eta vs tors. theta energy: -89.547
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: 9, replica: 2
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -1080.017469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.017469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.202401 (E_RNA)
where:
Base-Base interactions energy: -712.684
where: short stacking energy: -304.673
Base-Backbone interact. energy: -2.676
local terms energy: -365.842205
where:
bonds (distance) C4'-P energy: -73.084
bonds (distance) P-C4' energy: -72.408
flat angles C4'-P-C4' energy: -82.487
flat angles P-C4'-P energy: -60.291
tors. eta vs tors. theta energy: -77.573
Dist. restrs. and SS energy: 1.185 (S_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: 118
Temperature: 1.350000
Total energy: -1064.051335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.051335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.234643 (E_RNA)
where:
Base-Base interactions energy: -708.978
where: short stacking energy: -307.153
Base-Backbone interact. energy: -1.638
local terms energy: -354.618514
where:
bonds (distance) C4'-P energy: -83.785
bonds (distance) P-C4' energy: -87.802
flat angles C4'-P-C4' energy: -78.028
flat angles P-C4'-P energy: -29.169
tors. eta vs tors. theta energy: -75.835
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: 1, replica: 8
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1689.661115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.661115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.399257 (E_RNA)
where:
Base-Base interactions energy: -1155.234
where: short stacking energy: -527.769
Base-Backbone interact. energy: -0.853
local terms energy: -535.312206
where:
bonds (distance) C4'-P energy: -92.318
bonds (distance) P-C4' energy: -90.745
flat angles C4'-P-C4' energy: -110.093
flat angles P-C4'-P energy: -80.399
tors. eta vs tors. theta energy: -161.758
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: 2, replica: 9
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1663.616026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.616026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.141264 (E_RNA)
where:
Base-Base interactions energy: -1132.806
where: short stacking energy: -493.739
Base-Backbone interact. energy: -2.812
local terms energy: -528.523030
where:
bonds (distance) C4'-P energy: -100.310
bonds (distance) P-C4' energy: -85.209
flat angles C4'-P-C4' energy: -120.633
flat angles P-C4'-P energy: -69.785
tors. eta vs tors. theta energy: -152.587
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: 3, replica: 10
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1499.824256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.824256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.734097 (E_RNA)
where:
Base-Base interactions energy: -1013.807
where: short stacking energy: -463.301
Base-Backbone interact. energy: -1.938
local terms energy: -484.989012
where:
bonds (distance) C4'-P energy: -87.302
bonds (distance) P-C4' energy: -93.579
flat angles C4'-P-C4' energy: -102.737
flat angles P-C4'-P energy: -66.371
tors. eta vs tors. theta energy: -134.999
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: 4, replica: 4
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1446.443862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.443862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.763593 (E_RNA)
where:
Base-Base interactions energy: -983.296
where: short stacking energy: -448.931
Base-Backbone interact. energy: -0.611
local terms energy: -463.856531
where:
bonds (distance) C4'-P energy: -84.505
bonds (distance) P-C4' energy: -85.797
flat angles C4'-P-C4' energy: -101.397
flat angles P-C4'-P energy: -65.671
tors. eta vs tors. theta energy: -126.486
Dist. restrs. and SS energy: 1.320 (S_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: 119
Temperature: 1.100000
Total energy: -1397.265707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.265707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.397682 (E_RNA)
where:
Base-Base interactions energy: -922.879
where: short stacking energy: -410.242
Base-Backbone interact. energy: -3.262
local terms energy: -472.256780
where:
bonds (distance) C4'-P energy: -79.180
bonds (distance) P-C4' energy: -101.579
flat angles C4'-P-C4' energy: -106.371
flat angles P-C4'-P energy: -58.018
tors. eta vs tors. theta energy: -127.109
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: 6, replica: 3
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -1300.471981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.471981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.033647 (E_RNA)
where:
Base-Base interactions energy: -857.263
where: short stacking energy: -379.959
Base-Backbone interact. energy: 0.822
local terms energy: -445.592476
where:
bonds (distance) C4'-P energy: -88.603
bonds (distance) P-C4' energy: -81.336
flat angles C4'-P-C4' energy: -89.245
flat angles P-C4'-P energy: -75.185
tors. eta vs tors. theta energy: -111.224
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: 7, replica: 1
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -1201.506550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.506550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.651576 (E_RNA)
where:
Base-Base interactions energy: -801.759
where: short stacking energy: -358.018
Base-Backbone interact. energy: -0.860
local terms energy: -400.032107
where:
bonds (distance) C4'-P energy: -82.868
bonds (distance) P-C4' energy: -76.793
flat angles C4'-P-C4' energy: -91.446
flat angles P-C4'-P energy: -55.865
tors. eta vs tors. theta energy: -93.061
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: 8, replica: 2
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -1112.205795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.205795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.925460 (E_RNA)
where:
Base-Base interactions energy: -719.345
where: short stacking energy: -306.559
Base-Backbone interact. energy: -0.341
local terms energy: -394.239549
where:
bonds (distance) C4'-P energy: -74.242
bonds (distance) P-C4' energy: -88.389
flat angles C4'-P-C4' energy: -101.397
flat angles P-C4'-P energy: -59.759
tors. eta vs tors. theta energy: -70.453
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: 9, replica: 5
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -1163.054558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.054558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.545872 (E_RNA)
where:
Base-Base interactions energy: -783.273
where: short stacking energy: -329.424
Base-Backbone interact. energy: -1.068
local terms energy: -379.204613
where:
bonds (distance) C4'-P energy: -62.263
bonds (distance) P-C4' energy: -73.932
flat angles C4'-P-C4' energy: -88.955
flat angles P-C4'-P energy: -67.776
tors. eta vs tors. theta energy: -86.278
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: 7
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -1055.780302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.780302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.516387 (E_RNA)
where:
Base-Base interactions energy: -727.634
where: short stacking energy: -301.304
Base-Backbone interact. energy: 3.691
local terms energy: -332.572575
where:
bonds (distance) C4'-P energy: -62.799
bonds (distance) P-C4' energy: -68.796
flat angles C4'-P-C4' energy: -78.787
flat angles P-C4'-P energy: -39.883
tors. eta vs tors. theta energy: -82.308
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: 1, replica: 9
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1662.898344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.898344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.365649 (E_RNA)
where:
Base-Base interactions energy: -1133.722
where: short stacking energy: -486.724
Base-Backbone interact. energy: -2.451
local terms energy: -528.192210
where:
bonds (distance) C4'-P energy: -99.126
bonds (distance) P-C4' energy: -91.896
flat angles C4'-P-C4' energy: -111.911
flat angles P-C4'-P energy: -71.771
tors. eta vs tors. theta energy: -153.489
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: 2, replica: 8
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1626.840325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.840325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.596018 (E_RNA)
where:
Base-Base interactions energy: -1115.584
where: short stacking energy: -487.740
Base-Backbone interact. energy: -2.897
local terms energy: -510.114988
where:
bonds (distance) C4'-P energy: -97.634
bonds (distance) P-C4' energy: -93.416
flat angles C4'-P-C4' energy: -102.484
flat angles P-C4'-P energy: -71.343
tors. eta vs tors. theta energy: -145.237
Dist. restrs. and SS energy: 1.756 (S_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: 120
Temperature: 1.000000
Total energy: -1522.825212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.825212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.143265 (E_RNA)
where:
Base-Base interactions energy: -1020.151
where: short stacking energy: -447.376
Base-Backbone interact. energy: 1.714
local terms energy: -504.705986
where:
bonds (distance) C4'-P energy: -93.719
bonds (distance) P-C4' energy: -94.319
flat angles C4'-P-C4' energy: -106.063
flat angles P-C4'-P energy: -72.988
tors. eta vs tors. theta energy: -137.618
Dist. restrs. and SS energy: 0.318 (S_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: 120
Temperature: 1.050000
Total energy: -1492.270485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.270485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.026516 (E_RNA)
where:
Base-Base interactions energy: -1017.838
where: short stacking energy: -447.903
Base-Backbone interact. energy: 0.443
local terms energy: -475.631262
where:
bonds (distance) C4'-P energy: -80.856
bonds (distance) P-C4' energy: -81.930
flat angles C4'-P-C4' energy: -103.440
flat angles P-C4'-P energy: -69.463
tors. eta vs tors. theta energy: -139.942
Dist. restrs. and SS energy: 0.756 (S_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: 120
Temperature: 1.100000
Total energy: -1345.905926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.905926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.973672 (E_RNA)
where:
Base-Base interactions energy: -875.901
where: short stacking energy: -385.593
Base-Backbone interact. energy: -0.397
local terms energy: -471.676260
where:
bonds (distance) C4'-P energy: -85.303
bonds (distance) P-C4' energy: -96.602
flat angles C4'-P-C4' energy: -100.584
flat angles P-C4'-P energy: -75.236
tors. eta vs tors. theta energy: -113.951
Dist. restrs. and SS energy: 2.068 (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: 3
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -1292.017757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.017757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.669635 (E_RNA)
where:
Base-Base interactions energy: -866.625
where: short stacking energy: -372.017
Base-Backbone interact. energy: -0.324
local terms energy: -427.720862
where:
bonds (distance) C4'-P energy: -79.943
bonds (distance) P-C4' energy: -68.776
flat angles C4'-P-C4' energy: -101.251
flat angles P-C4'-P energy: -68.190
tors. eta vs tors. theta energy: -109.561
Dist. restrs. and SS energy: 2.652 (S_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: 120
Temperature: 1.200000
Total energy: -1175.367543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.367543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.092167 (E_RNA)
where:
Base-Base interactions energy: -778.200
where: short stacking energy: -314.700
Base-Backbone interact. energy: -1.220
local terms energy: -396.672356
where:
bonds (distance) C4'-P energy: -84.516
bonds (distance) P-C4' energy: -94.288
flat angles C4'-P-C4' energy: -87.430
flat angles P-C4'-P energy: -44.207
tors. eta vs tors. theta energy: -86.231
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: 1
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -1133.658594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.658594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.616974 (E_RNA)
where:
Base-Base interactions energy: -718.614
where: short stacking energy: -324.338
Base-Backbone interact. energy: 1.814
local terms energy: -419.817712
where:
bonds (distance) C4'-P energy: -77.991
bonds (distance) P-C4' energy: -84.588
flat angles C4'-P-C4' energy: -90.823
flat angles P-C4'-P energy: -63.752
tors. eta vs tors. theta energy: -102.665
Dist. restrs. and SS energy: 2.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -1173.835764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.835764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.523073 (E_RNA)
where:
Base-Base interactions energy: -781.202
where: short stacking energy: -329.195
Base-Backbone interact. energy: -0.980
local terms energy: -392.340846
where:
bonds (distance) C4'-P energy: -73.119
bonds (distance) P-C4' energy: -79.569
flat angles C4'-P-C4' energy: -95.036
flat angles P-C4'-P energy: -60.791
tors. eta vs tors. theta energy: -83.825
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: 10, replica: 7
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -1048.763130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.763130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.855961 (E_RNA)
where:
Base-Base interactions energy: -694.385
where: short stacking energy: -290.293
Base-Backbone interact. energy: 0.109
local terms energy: -355.579604
where:
bonds (distance) C4'-P energy: -96.252
bonds (distance) P-C4' energy: -65.188
flat angles C4'-P-C4' energy: -78.325
flat angles P-C4'-P energy: -51.393
tors. eta vs tors. theta energy: -64.423
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: 1, replica: 9
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1683.889069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.889069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.735693 (E_RNA)
where:
Base-Base interactions energy: -1129.525
where: short stacking energy: -494.893
Base-Backbone interact. energy: -2.288
local terms energy: -552.922553
where:
bonds (distance) C4'-P energy: -98.895
bonds (distance) P-C4' energy: -104.894
flat angles C4'-P-C4' energy: -113.923
flat angles P-C4'-P energy: -73.819
tors. eta vs tors. theta energy: -161.392
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: 8
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1630.420150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.420150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.043848 (E_RNA)
where:
Base-Base interactions energy: -1119.821
where: short stacking energy: -489.985
Base-Backbone interact. energy: -2.489
local terms energy: -510.733892
where:
bonds (distance) C4'-P energy: -80.684
bonds (distance) P-C4' energy: -99.517
flat angles C4'-P-C4' energy: -103.784
flat angles P-C4'-P energy: -80.019
tors. eta vs tors. theta energy: -146.730
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: 3, replica: 10
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1516.042435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.042435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.282369 (E_RNA)
where:
Base-Base interactions energy: -1011.246
where: short stacking energy: -451.083
Base-Backbone interact. energy: -0.224
local terms energy: -506.812883
where:
bonds (distance) C4'-P energy: -98.829
bonds (distance) P-C4' energy: -95.482
flat angles C4'-P-C4' energy: -98.370
flat angles P-C4'-P energy: -72.721
tors. eta vs tors. theta energy: -141.411
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: 4
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1487.633125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.633125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.202088 (E_RNA)
where:
Base-Base interactions energy: -995.834
where: short stacking energy: -452.132
Base-Backbone interact. energy: -0.548
local terms energy: -491.820131
where:
bonds (distance) C4'-P energy: -94.483
bonds (distance) P-C4' energy: -78.983
flat angles C4'-P-C4' energy: -109.474
flat angles P-C4'-P energy: -75.576
tors. eta vs tors. theta energy: -133.304
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: 5, replica: 6
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -1326.013007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.013007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.147924 (E_RNA)
where:
Base-Base interactions energy: -895.133
where: short stacking energy: -369.075
Base-Backbone interact. energy: -1.696
local terms energy: -430.319380
where:
bonds (distance) C4'-P energy: -85.007
bonds (distance) P-C4' energy: -74.439
flat angles C4'-P-C4' energy: -105.506
flat angles P-C4'-P energy: -60.807
tors. eta vs tors. theta energy: -104.561
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: 6, replica: 3
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -1304.834073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.834073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.099138 (E_RNA)
where:
Base-Base interactions energy: -860.898
where: short stacking energy: -371.932
Base-Backbone interact. energy: -1.631
local terms energy: -443.570213
where:
bonds (distance) C4'-P energy: -92.124
bonds (distance) P-C4' energy: -85.360
flat angles C4'-P-C4' energy: -85.753
flat angles P-C4'-P energy: -73.119
tors. eta vs tors. theta energy: -107.214
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: 7, replica: 2
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -1198.197490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.197490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.757084 (E_RNA)
where:
Base-Base interactions energy: -780.370
where: short stacking energy: -337.836
Base-Backbone interact. energy: -0.751
local terms energy: -418.636120
where:
bonds (distance) C4'-P energy: -90.538
bonds (distance) P-C4' energy: -72.237
flat angles C4'-P-C4' energy: -90.783
flat angles P-C4'-P energy: -64.484
tors. eta vs tors. theta energy: -100.594
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: 5
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -1191.810567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.810567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.793099 (E_RNA)
where:
Base-Base interactions energy: -805.540
where: short stacking energy: -336.939
Base-Backbone interact. energy: -0.350
local terms energy: -387.902566
where:
bonds (distance) C4'-P energy: -72.434
bonds (distance) P-C4' energy: -80.912
flat angles C4'-P-C4' energy: -86.401
flat angles P-C4'-P energy: -49.492
tors. eta vs tors. theta energy: -98.664
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: 9, replica: 1
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -1077.346785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.346785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.565789 (E_RNA)
where:
Base-Base interactions energy: -695.940
where: short stacking energy: -282.689
Base-Backbone interact. energy: 3.015
local terms energy: -386.640487
where:
bonds (distance) C4'-P energy: -92.184
bonds (distance) P-C4' energy: -84.670
flat angles C4'-P-C4' energy: -79.686
flat angles P-C4'-P energy: -50.110
tors. eta vs tors. theta energy: -79.991
Dist. restrs. and SS energy: 2.219 (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: 7
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -1056.088388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.088388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.119074 (E_RNA)
where:
Base-Base interactions energy: -701.840
where: short stacking energy: -296.380
Base-Backbone interact. energy: -0.989
local terms energy: -354.289897
where:
bonds (distance) C4'-P energy: -69.931
bonds (distance) P-C4' energy: -69.900
flat angles C4'-P-C4' energy: -83.708
flat angles P-C4'-P energy: -50.849
tors. eta vs tors. theta energy: -79.901
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: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1654.273250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.273250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.091695 (E_RNA)
where:
Base-Base interactions energy: -1136.131
where: short stacking energy: -465.684
Base-Backbone interact. energy: -0.946
local terms energy: -518.014471
where:
bonds (distance) C4'-P energy: -92.455
bonds (distance) P-C4' energy: -100.510
flat angles C4'-P-C4' energy: -103.911
flat angles P-C4'-P energy: -78.479
tors. eta vs tors. theta energy: -142.660
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: 2, replica: 9
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1683.787887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.787887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.485430 (E_RNA)
where:
Base-Base interactions energy: -1132.610
where: short stacking energy: -487.674
Base-Backbone interact. energy: -1.157
local terms energy: -550.718753
where:
bonds (distance) C4'-P energy: -104.488
bonds (distance) P-C4' energy: -102.921
flat angles C4'-P-C4' energy: -110.831
flat angles P-C4'-P energy: -73.395
tors. eta vs tors. theta energy: -159.085
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: 3, replica: 10
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1534.633538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.633538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.601790 (E_RNA)
where:
Base-Base interactions energy: -1046.988
where: short stacking energy: -446.346
Base-Backbone interact. energy: -2.518
local terms energy: -486.095523
where:
bonds (distance) C4'-P energy: -92.770
bonds (distance) P-C4' energy: -89.403
flat angles C4'-P-C4' energy: -95.911
flat angles P-C4'-P energy: -68.543
tors. eta vs tors. theta energy: -139.468
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: 4, replica: 4
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1458.429990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.429990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.131466 (E_RNA)
where:
Base-Base interactions energy: -986.905
where: short stacking energy: -452.827
Base-Backbone interact. energy: 1.413
local terms energy: -474.638753
where:
bonds (distance) C4'-P energy: -80.566
bonds (distance) P-C4' energy: -86.578
flat angles C4'-P-C4' energy: -91.028
flat angles P-C4'-P energy: -71.519
tors. eta vs tors. theta energy: -144.948
Dist. restrs. and SS energy: 1.701 (S_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: 122
Temperature: 1.100000
Total energy: -1366.297081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.297081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.241125 (E_RNA)
where:
Base-Base interactions energy: -922.758
where: short stacking energy: -389.639
Base-Backbone interact. energy: -1.249
local terms energy: -443.234218
where:
bonds (distance) C4'-P energy: -84.926
bonds (distance) P-C4' energy: -89.554
flat angles C4'-P-C4' energy: -105.529
flat angles P-C4'-P energy: -53.246
tors. eta vs tors. theta energy: -109.979
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: 6, replica: 3
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -1309.909372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.909372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.095382 (E_RNA)
where:
Base-Base interactions energy: -893.670
where: short stacking energy: -366.183
Base-Backbone interact. energy: 0.350
local terms energy: -417.775724
where:
bonds (distance) C4'-P energy: -90.737
bonds (distance) P-C4' energy: -82.336
flat angles C4'-P-C4' energy: -83.429
flat angles P-C4'-P energy: -55.920
tors. eta vs tors. theta energy: -105.354
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: 7, replica: 5
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -1200.996859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.996859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.472101 (E_RNA)
where:
Base-Base interactions energy: -785.980
where: short stacking energy: -325.854
Base-Backbone interact. energy: -2.692
local terms energy: -412.800862
where:
bonds (distance) C4'-P energy: -79.303
bonds (distance) P-C4' energy: -94.635
flat angles C4'-P-C4' energy: -87.005
flat angles P-C4'-P energy: -59.433
tors. eta vs tors. theta energy: -92.424
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: 8, replica: 2
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -1144.929012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.929012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.956766 (E_RNA)
where:
Base-Base interactions energy: -738.554
where: short stacking energy: -329.965
Base-Backbone interact. energy: 0.924
local terms energy: -408.326198
where:
bonds (distance) C4'-P energy: -75.335
bonds (distance) P-C4' energy: -84.827
flat angles C4'-P-C4' energy: -91.210
flat angles P-C4'-P energy: -58.528
tors. eta vs tors. theta energy: -98.426
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: 9, replica: 7
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -1103.235407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.235407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.834851 (E_RNA)
where:
Base-Base interactions energy: -741.019
where: short stacking energy: -309.017
Base-Backbone interact. energy: -0.622
local terms energy: -363.193376
where:
bonds (distance) C4'-P energy: -78.951
bonds (distance) P-C4' energy: -79.993
flat angles C4'-P-C4' energy: -76.759
flat angles P-C4'-P energy: -41.510
tors. eta vs tors. theta energy: -85.980
Dist. restrs. and SS energy: 1.599 (S_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: -1065.215938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.215938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.761800 (E_RNA)
where:
Base-Base interactions energy: -710.179
where: short stacking energy: -297.488
Base-Backbone interact. energy: 2.609
local terms energy: -359.192693
where:
bonds (distance) C4'-P energy: -78.857
bonds (distance) P-C4' energy: -92.333
flat angles C4'-P-C4' energy: -69.919
flat angles P-C4'-P energy: -46.283
tors. eta vs tors. theta energy: -71.801
Dist. restrs. and SS energy: 1.546 (S_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: 123
Temperature: 0.900000
Total energy: -1638.943203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.943203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.375938 (E_RNA)
where:
Base-Base interactions energy: -1136.150
where: short stacking energy: -503.298
Base-Backbone interact. energy: -3.593
local terms energy: -499.632712
where:
bonds (distance) C4'-P energy: -85.044
bonds (distance) P-C4' energy: -99.117
flat angles C4'-P-C4' energy: -110.105
flat angles P-C4'-P energy: -62.942
tors. eta vs tors. theta energy: -142.425
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: 2, replica: 9
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1669.292069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.292069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.676496 (E_RNA)
where:
Base-Base interactions energy: -1131.290
where: short stacking energy: -504.681
Base-Backbone interact. energy: -1.528
local terms energy: -537.858369
where:
bonds (distance) C4'-P energy: -90.778
bonds (distance) P-C4' energy: -95.766
flat angles C4'-P-C4' energy: -110.872
flat angles P-C4'-P energy: -82.277
tors. eta vs tors. theta energy: -158.165
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: 3, replica: 10
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1540.166905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.759800 (E_RNA)
where:
Base-Base interactions energy: -1038.684
where: short stacking energy: -473.843
Base-Backbone interact. energy: 0.941
local terms energy: -504.016282
where:
bonds (distance) C4'-P energy: -90.423
bonds (distance) P-C4' energy: -87.105
flat angles C4'-P-C4' energy: -105.058
flat angles P-C4'-P energy: -68.050
tors. eta vs tors. theta energy: -153.381
Dist. restrs. and SS energy: 1.593 (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: 4
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1442.974881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.974881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.510645 (E_RNA)
where:
Base-Base interactions energy: -975.156
where: short stacking energy: -423.109
Base-Backbone interact. energy: -1.213
local terms energy: -468.142112
where:
bonds (distance) C4'-P energy: -78.572
bonds (distance) P-C4' energy: -90.404
flat angles C4'-P-C4' energy: -106.753
flat angles P-C4'-P energy: -74.732
tors. eta vs tors. theta energy: -117.682
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: 5, replica: 6
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1342.455214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.455214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.161032 (E_RNA)
where:
Base-Base interactions energy: -889.470
where: short stacking energy: -410.203
Base-Backbone interact. energy: -1.100
local terms energy: -453.591147
where:
bonds (distance) C4'-P energy: -97.271
bonds (distance) P-C4' energy: -81.106
flat angles C4'-P-C4' energy: -98.469
flat angles P-C4'-P energy: -60.094
tors. eta vs tors. theta energy: -116.652
Dist. restrs. and SS energy: 1.706 (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: 3
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -1322.929349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.929349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.076256 (E_RNA)
where:
Base-Base interactions energy: -891.361
where: short stacking energy: -398.765
Base-Backbone interact. energy: -2.374
local terms energy: -431.341661
where:
bonds (distance) C4'-P energy: -76.552
bonds (distance) P-C4' energy: -78.706
flat angles C4'-P-C4' energy: -102.948
flat angles P-C4'-P energy: -57.507
tors. eta vs tors. theta energy: -115.628
Dist. restrs. and SS energy: 2.147 (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: 5
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -1203.321405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.321405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.035084 (E_RNA)
where:
Base-Base interactions energy: -819.529
where: short stacking energy: -326.327
Base-Backbone interact. energy: -2.734
local terms energy: -381.771708
where:
bonds (distance) C4'-P energy: -61.557
bonds (distance) P-C4' energy: -85.789
flat angles C4'-P-C4' energy: -89.294
flat angles P-C4'-P energy: -61.087
tors. eta vs tors. theta energy: -84.045
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: 8, replica: 2
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -1113.506995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.506995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.403490 (E_RNA)
where:
Base-Base interactions energy: -707.045
where: short stacking energy: -315.064
Base-Backbone interact. energy: 0.350
local terms energy: -407.708597
where:
bonds (distance) C4'-P energy: -75.537
bonds (distance) P-C4' energy: -90.737
flat angles C4'-P-C4' energy: -95.081
flat angles P-C4'-P energy: -62.335
tors. eta vs tors. theta energy: -84.019
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: 7
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -1143.417308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.417308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.252020 (E_RNA)
where:
Base-Base interactions energy: -753.832
where: short stacking energy: -326.410
Base-Backbone interact. energy: -1.728
local terms energy: -388.692683
where:
bonds (distance) C4'-P energy: -78.295
bonds (distance) P-C4' energy: -76.522
flat angles C4'-P-C4' energy: -91.634
flat angles P-C4'-P energy: -46.354
tors. eta vs tors. theta energy: -95.888
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: 10, replica: 1
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -1075.408015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.408015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.190990 (E_RNA)
where:
Base-Base interactions energy: -700.888
where: short stacking energy: -287.800
Base-Backbone interact. energy: -2.882
local terms energy: -373.420353
where:
bonds (distance) C4'-P energy: -73.848
bonds (distance) P-C4' energy: -92.187
flat angles C4'-P-C4' energy: -77.043
flat angles P-C4'-P energy: -52.978
tors. eta vs tors. theta energy: -77.364
Dist. restrs. and SS energy: 1.783 (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: 9
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1697.693506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.693506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.444827 (E_RNA)
where:
Base-Base interactions energy: -1190.592
where: short stacking energy: -516.823
Base-Backbone interact. energy: -1.806
local terms energy: -506.046571
where:
bonds (distance) C4'-P energy: -92.251
bonds (distance) P-C4' energy: -95.355
flat angles C4'-P-C4' energy: -102.704
flat angles P-C4'-P energy: -62.095
tors. eta vs tors. theta energy: -153.641
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: 2, replica: 8
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1573.816759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.816759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.924858 (E_RNA)
where:
Base-Base interactions energy: -1065.816
where: short stacking energy: -471.746
Base-Backbone interact. energy: -5.005
local terms energy: -504.103814
where:
bonds (distance) C4'-P energy: -85.757
bonds (distance) P-C4' energy: -103.388
flat angles C4'-P-C4' energy: -109.425
flat angles P-C4'-P energy: -71.143
tors. eta vs tors. theta energy: -134.392
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: 3, replica: 10
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1509.807199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.807199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.271873 (E_RNA)
where:
Base-Base interactions energy: -1003.195
where: short stacking energy: -439.407
Base-Backbone interact. energy: 0.411
local terms energy: -508.487634
where:
bonds (distance) C4'-P energy: -89.001
bonds (distance) P-C4' energy: -105.602
flat angles C4'-P-C4' energy: -105.250
flat angles P-C4'-P energy: -82.298
tors. eta vs tors. theta energy: -126.337
Dist. restrs. and SS energy: 1.465 (S_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: -1476.119071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.119071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.504538 (E_RNA)
where:
Base-Base interactions energy: -997.882
where: short stacking energy: -436.075
Base-Backbone interact. energy: 0.072
local terms energy: -480.694971
where:
bonds (distance) C4'-P energy: -85.361
bonds (distance) P-C4' energy: -93.201
flat angles C4'-P-C4' energy: -104.781
flat angles P-C4'-P energy: -66.537
tors. eta vs tors. theta energy: -130.816
Dist. restrs. and SS energy: 2.385 (S_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: 124
Temperature: 1.100000
Total energy: -1343.307091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.307091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.267281 (E_RNA)
where:
Base-Base interactions energy: -901.361
where: short stacking energy: -392.221
Base-Backbone interact. energy: -1.205
local terms energy: -441.701272
where:
bonds (distance) C4'-P energy: -75.734
bonds (distance) P-C4' energy: -97.690
flat angles C4'-P-C4' energy: -87.887
flat angles P-C4'-P energy: -67.952
tors. eta vs tors. theta energy: -112.439
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: 3
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -1314.835602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.835602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.736369 (E_RNA)
where:
Base-Base interactions energy: -881.489
where: short stacking energy: -387.806
Base-Backbone interact. energy: -1.013
local terms energy: -434.233912
where:
bonds (distance) C4'-P energy: -82.846
bonds (distance) P-C4' energy: -87.871
flat angles C4'-P-C4' energy: -86.181
flat angles P-C4'-P energy: -65.695
tors. eta vs tors. theta energy: -111.640
Dist. restrs. and SS energy: 1.901 (S_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: 124
Temperature: 1.200000
Total energy: -1228.106758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.106758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.426706 (E_RNA)
where:
Base-Base interactions energy: -817.696
where: short stacking energy: -349.505
Base-Backbone interact. energy: 0.163
local terms energy: -411.893560
where:
bonds (distance) C4'-P energy: -78.332
bonds (distance) P-C4' energy: -92.414
flat angles C4'-P-C4' energy: -92.395
flat angles P-C4'-P energy: -45.527
tors. eta vs tors. theta energy: -103.225
Dist. restrs. and SS energy: 1.320 (S_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: 124
Temperature: 1.250000
Total energy: -1153.684104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.684104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.546040 (E_RNA)
where:
Base-Base interactions energy: -745.681
where: short stacking energy: -303.563
Base-Backbone interact. energy: -0.856
local terms energy: -409.009326
where:
bonds (distance) C4'-P energy: -86.483
bonds (distance) P-C4' energy: -86.522
flat angles C4'-P-C4' energy: -92.038
flat angles P-C4'-P energy: -59.183
tors. eta vs tors. theta energy: -84.783
Dist. restrs. and SS energy: 1.862 (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: 7
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -1101.728614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.728614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.248936 (E_RNA)
where:
Base-Base interactions energy: -718.399
where: short stacking energy: -295.625
Base-Backbone interact. energy: 2.434
local terms energy: -386.283868
where:
bonds (distance) C4'-P energy: -86.347
bonds (distance) P-C4' energy: -89.133
flat angles C4'-P-C4' energy: -86.889
flat angles P-C4'-P energy: -50.061
tors. eta vs tors. theta energy: -73.854
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: 10, replica: 1
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -1069.668566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.668566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.987889 (E_RNA)
where:
Base-Base interactions energy: -684.012
where: short stacking energy: -281.622
Base-Backbone interact. energy: -0.102
local terms energy: -386.873985
where:
bonds (distance) C4'-P energy: -75.100
bonds (distance) P-C4' energy: -88.717
flat angles C4'-P-C4' energy: -79.222
flat angles P-C4'-P energy: -57.195
tors. eta vs tors. theta energy: -86.640
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: 1, replica: 9
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1693.942696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.942696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.605525 (E_RNA)
where:
Base-Base interactions energy: -1154.302
where: short stacking energy: -512.058
Base-Backbone interact. energy: 0.475
local terms energy: -541.777546
where:
bonds (distance) C4'-P energy: -92.052
bonds (distance) P-C4' energy: -94.575
flat angles C4'-P-C4' energy: -121.268
flat angles P-C4'-P energy: -77.849
tors. eta vs tors. theta energy: -156.033
Dist. restrs. and SS energy: 1.663 (S_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: 125
Temperature: 0.950000
Total energy: -1586.051492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.051492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.478101 (E_RNA)
where:
Base-Base interactions energy: -1083.475
where: short stacking energy: -457.365
Base-Backbone interact. energy: -2.030
local terms energy: -501.972816
where:
bonds (distance) C4'-P energy: -86.518
bonds (distance) P-C4' energy: -90.983
flat angles C4'-P-C4' energy: -113.463
flat angles P-C4'-P energy: -72.429
tors. eta vs tors. theta energy: -138.580
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: 3, replica: 10
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1502.467035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.467035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.710281 (E_RNA)
where:
Base-Base interactions energy: -1022.649
where: short stacking energy: -419.574
Base-Backbone interact. energy: -1.424
local terms energy: -479.637367
where:
bonds (distance) C4'-P energy: -89.414
bonds (distance) P-C4' energy: -99.457
flat angles C4'-P-C4' energy: -102.433
flat angles P-C4'-P energy: -64.683
tors. eta vs tors. theta energy: -123.651
Dist. restrs. and SS energy: 1.243 (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: 125
Temperature: 1.050000
Total energy: -1500.003333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.003333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.288408 (E_RNA)
where:
Base-Base interactions energy: -1011.555
where: short stacking energy: -449.559
Base-Backbone interact. energy: -0.876
local terms energy: -488.857808
where:
bonds (distance) C4'-P energy: -98.455
bonds (distance) P-C4' energy: -87.072
flat angles C4'-P-C4' energy: -105.865
flat angles P-C4'-P energy: -59.742
tors. eta vs tors. theta energy: -137.724
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: 5, replica: 6
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -1348.002484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.002484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.789226 (E_RNA)
where:
Base-Base interactions energy: -916.192
where: short stacking energy: -409.584
Base-Backbone interact. energy: -2.409
local terms energy: -431.188180
where:
bonds (distance) C4'-P energy: -88.366
bonds (distance) P-C4' energy: -87.759
flat angles C4'-P-C4' energy: -89.629
flat angles P-C4'-P energy: -58.875
tors. eta vs tors. theta energy: -106.558
Dist. restrs. and SS energy: 1.787 (S_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: 125
Temperature: 1.150000
Total energy: -1284.833052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.833052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.672431 (E_RNA)
where:
Base-Base interactions energy: -870.472
where: short stacking energy: -378.125
Base-Backbone interact. energy: -1.071
local terms energy: -415.129958
where:
bonds (distance) C4'-P energy: -81.577
bonds (distance) P-C4' energy: -90.893
flat angles C4'-P-C4' energy: -81.974
flat angles P-C4'-P energy: -49.661
tors. eta vs tors. theta energy: -111.026
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: 7, replica: 5
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -1251.170107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.170107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.514456 (E_RNA)
where:
Base-Base interactions energy: -874.813
where: short stacking energy: -346.590
Base-Backbone interact. energy: -0.849
local terms energy: -375.852249
where:
bonds (distance) C4'-P energy: -63.568
bonds (distance) P-C4' energy: -66.329
flat angles C4'-P-C4' energy: -88.172
flat angles P-C4'-P energy: -62.115
tors. eta vs tors. theta energy: -95.668
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: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -1150.553997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.553997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.832604 (E_RNA)
where:
Base-Base interactions energy: -763.375
where: short stacking energy: -324.433
Base-Backbone interact. energy: -0.480
local terms energy: -387.978336
where:
bonds (distance) C4'-P energy: -86.855
bonds (distance) P-C4' energy: -87.250
flat angles C4'-P-C4' energy: -84.119
flat angles P-C4'-P energy: -52.250
tors. eta vs tors. theta energy: -77.504
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: 2
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -1089.545967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.545967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.516709 (E_RNA)
where:
Base-Base interactions energy: -707.620
where: short stacking energy: -296.062
Base-Backbone interact. energy: 0.496
local terms energy: -383.393238
where:
bonds (distance) C4'-P energy: -85.861
bonds (distance) P-C4' energy: -76.396
flat angles C4'-P-C4' energy: -93.162
flat angles P-C4'-P energy: -51.894
tors. eta vs tors. theta energy: -76.081
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: 10, replica: 1
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -1079.290998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.290998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.924283 (E_RNA)
where:
Base-Base interactions energy: -713.744
where: short stacking energy: -300.782
Base-Backbone interact. energy: 0.242
local terms energy: -369.422195
where:
bonds (distance) C4'-P energy: -84.736
bonds (distance) P-C4' energy: -81.422
flat angles C4'-P-C4' energy: -91.789
flat angles P-C4'-P energy: -43.297
tors. eta vs tors. theta energy: -68.178
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: 9
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1689.065843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.065843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.592272 (E_RNA)
where:
Base-Base interactions energy: -1159.728
where: short stacking energy: -520.008
Base-Backbone interact. energy: -1.003
local terms energy: -528.861484
where:
bonds (distance) C4'-P energy: -83.318
bonds (distance) P-C4' energy: -92.118
flat angles C4'-P-C4' energy: -113.881
flat angles P-C4'-P energy: -78.373
tors. eta vs tors. theta energy: -161.171
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: 8
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1603.085974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.085974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.721038 (E_RNA)
where:
Base-Base interactions energy: -1110.766
where: short stacking energy: -475.183
Base-Backbone interact. energy: 0.989
local terms energy: -493.944202
where:
bonds (distance) C4'-P energy: -87.337
bonds (distance) P-C4' energy: -102.813
flat angles C4'-P-C4' energy: -99.839
flat angles P-C4'-P energy: -63.452
tors. eta vs tors. theta energy: -140.502
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: 3, replica: 10
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1502.856739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.856739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.159133 (E_RNA)
where:
Base-Base interactions energy: -1033.869
where: short stacking energy: -465.978
Base-Backbone interact. energy: 0.310
local terms energy: -470.599884
where:
bonds (distance) C4'-P energy: -86.954
bonds (distance) P-C4' energy: -88.080
flat angles C4'-P-C4' energy: -103.982
flat angles P-C4'-P energy: -63.295
tors. eta vs tors. theta energy: -128.289
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: 4, replica: 4
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1443.248370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.248370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.156943 (E_RNA)
where:
Base-Base interactions energy: -955.662
where: short stacking energy: -441.330
Base-Backbone interact. energy: -2.245
local terms energy: -486.249999
where:
bonds (distance) C4'-P energy: -92.838
bonds (distance) P-C4' energy: -98.068
flat angles C4'-P-C4' energy: -106.069
flat angles P-C4'-P energy: -66.886
tors. eta vs tors. theta energy: -122.388
Dist. restrs. and SS energy: 0.909 (S_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: 126
Temperature: 1.100000
Total energy: -1352.743216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.743216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.634320 (E_RNA)
where:
Base-Base interactions energy: -880.348
where: short stacking energy: -382.832
Base-Backbone interact. energy: -1.985
local terms energy: -471.300749
where:
bonds (distance) C4'-P energy: -97.620
bonds (distance) P-C4' energy: -90.536
flat angles C4'-P-C4' energy: -95.644
flat angles P-C4'-P energy: -67.893
tors. eta vs tors. theta energy: -119.608
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: 6, replica: 6
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -1375.496653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.496653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.014361 (E_RNA)
where:
Base-Base interactions energy: -923.263
where: short stacking energy: -409.022
Base-Backbone interact. energy: -0.997
local terms energy: -452.754461
where:
bonds (distance) C4'-P energy: -94.766
bonds (distance) P-C4' energy: -77.490
flat angles C4'-P-C4' energy: -97.850
flat angles P-C4'-P energy: -67.801
tors. eta vs tors. theta energy: -114.847
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: 7, replica: 5
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -1239.507413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.507413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.308151 (E_RNA)
where:
Base-Base interactions energy: -823.151
where: short stacking energy: -353.593
Base-Backbone interact. energy: 1.343
local terms energy: -418.500739
where:
bonds (distance) C4'-P energy: -82.724
bonds (distance) P-C4' energy: -90.920
flat angles C4'-P-C4' energy: -93.935
flat angles P-C4'-P energy: -53.828
tors. eta vs tors. theta energy: -97.094
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: 8, replica: 7
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -1130.957636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.957636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.707664 (E_RNA)
where:
Base-Base interactions energy: -735.691
where: short stacking energy: -330.277
Base-Backbone interact. energy: 0.267
local terms energy: -396.283719
where:
bonds (distance) C4'-P energy: -81.083
bonds (distance) P-C4' energy: -84.771
flat angles C4'-P-C4' energy: -80.296
flat angles P-C4'-P energy: -58.446
tors. eta vs tors. theta energy: -91.688
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: 9, replica: 2
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -1125.089635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.089635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.325077 (E_RNA)
where:
Base-Base interactions energy: -751.023
where: short stacking energy: -333.965
Base-Backbone interact. energy: -0.406
local terms energy: -374.895817
where:
bonds (distance) C4'-P energy: -69.394
bonds (distance) P-C4' energy: -84.202
flat angles C4'-P-C4' energy: -73.765
flat angles P-C4'-P energy: -53.025
tors. eta vs tors. theta energy: -94.509
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: 10, replica: 1
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -1074.307706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.307706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.156102 (E_RNA)
where:
Base-Base interactions energy: -695.713
where: short stacking energy: -303.552
Base-Backbone interact. energy: 2.151
local terms energy: -382.593789
where:
bonds (distance) C4'-P energy: -72.980
bonds (distance) P-C4' energy: -81.709
flat angles C4'-P-C4' energy: -90.827
flat angles P-C4'-P energy: -57.678
tors. eta vs tors. theta energy: -79.400
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: 1, replica: 9
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1665.348779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.348779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.819150 (E_RNA)
where:
Base-Base interactions energy: -1135.025
where: short stacking energy: -490.689
Base-Backbone interact. energy: -0.039
local terms energy: -530.755767
where:
bonds (distance) C4'-P energy: -101.335
bonds (distance) P-C4' energy: -93.142
flat angles C4'-P-C4' energy: -109.622
flat angles P-C4'-P energy: -71.555
tors. eta vs tors. theta energy: -155.101
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: 2, replica: 8
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1612.251943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.251943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.509636 (E_RNA)
where:
Base-Base interactions energy: -1117.943
where: short stacking energy: -481.652
Base-Backbone interact. energy: -2.260
local terms energy: -493.307095
where:
bonds (distance) C4'-P energy: -89.409
bonds (distance) P-C4' energy: -99.588
flat angles C4'-P-C4' energy: -94.862
flat angles P-C4'-P energy: -72.326
tors. eta vs tors. theta energy: -137.122
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: 3, replica: 10
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1543.265550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.265550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.133316 (E_RNA)
where:
Base-Base interactions energy: -1047.356
where: short stacking energy: -464.084
Base-Backbone interact. energy: 1.234
local terms energy: -498.010479
where:
bonds (distance) C4'-P energy: -97.432
bonds (distance) P-C4' energy: -81.825
flat angles C4'-P-C4' energy: -109.953
flat angles P-C4'-P energy: -69.917
tors. eta vs tors. theta energy: -138.883
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: 4
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1426.548277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.548277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.725784 (E_RNA)
where:
Base-Base interactions energy: -954.068
where: short stacking energy: -411.679
Base-Backbone interact. energy: -3.636
local terms energy: -470.021443
where:
bonds (distance) C4'-P energy: -83.424
bonds (distance) P-C4' energy: -85.035
flat angles C4'-P-C4' energy: -106.571
flat angles P-C4'-P energy: -69.952
tors. eta vs tors. theta energy: -125.041
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: 5, replica: 3
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1352.656931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.656931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.606321 (E_RNA)
where:
Base-Base interactions energy: -897.648
where: short stacking energy: -400.772
Base-Backbone interact. energy: -0.828
local terms energy: -455.130014
where:
bonds (distance) C4'-P energy: -78.610
bonds (distance) P-C4' energy: -82.022
flat angles C4'-P-C4' energy: -99.568
flat angles P-C4'-P energy: -75.103
tors. eta vs tors. theta energy: -119.828
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: 6, replica: 5
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -1265.402895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.402895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.674289 (E_RNA)
where:
Base-Base interactions energy: -837.063
where: short stacking energy: -380.750
Base-Backbone interact. energy: -1.096
local terms energy: -428.515449
where:
bonds (distance) C4'-P energy: -78.174
bonds (distance) P-C4' energy: -84.887
flat angles C4'-P-C4' energy: -98.456
flat angles P-C4'-P energy: -58.696
tors. eta vs tors. theta energy: -108.303
Dist. restrs. and SS energy: 1.271 (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: 6
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -1307.524843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.524843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.256457 (E_RNA)
where:
Base-Base interactions energy: -881.867
where: short stacking energy: -382.258
Base-Backbone interact. energy: -0.324
local terms energy: -428.065346
where:
bonds (distance) C4'-P energy: -79.406
bonds (distance) P-C4' energy: -89.113
flat angles C4'-P-C4' energy: -88.513
flat angles P-C4'-P energy: -57.914
tors. eta vs tors. theta energy: -113.120
Dist. restrs. and SS energy: 2.732 (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: 7
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -1122.632539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.632539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.491339 (E_RNA)
where:
Base-Base interactions energy: -734.196
where: short stacking energy: -302.642
Base-Backbone interact. energy: -1.654
local terms energy: -387.641929
where:
bonds (distance) C4'-P energy: -73.097
bonds (distance) P-C4' energy: -86.306
flat angles C4'-P-C4' energy: -89.110
flat angles P-C4'-P energy: -56.938
tors. eta vs tors. theta energy: -82.191
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: 9, replica: 2
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -1090.024907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.024907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.653706 (E_RNA)
where:
Base-Base interactions energy: -739.129
where: short stacking energy: -303.858
Base-Backbone interact. energy: -0.309
local terms energy: -352.215669
where:
bonds (distance) C4'-P energy: -50.514
bonds (distance) P-C4' energy: -88.638
flat angles C4'-P-C4' energy: -81.175
flat angles P-C4'-P energy: -51.190
tors. eta vs tors. theta energy: -80.700
Dist. restrs. and SS energy: 1.629 (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: 1
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -1071.763393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.763393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.855100 (E_RNA)
where:
Base-Base interactions energy: -698.488
where: short stacking energy: -301.815
Base-Backbone interact. energy: -1.002
local terms energy: -374.365557
where:
bonds (distance) C4'-P energy: -68.529
bonds (distance) P-C4' energy: -72.749
flat angles C4'-P-C4' energy: -91.668
flat angles P-C4'-P energy: -55.334
tors. eta vs tors. theta energy: -86.085
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: 1, replica: 9
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1671.666045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.666045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.137885 (E_RNA)
where:
Base-Base interactions energy: -1128.284
where: short stacking energy: -479.521
Base-Backbone interact. energy: -0.789
local terms energy: -543.064645
where:
bonds (distance) C4'-P energy: -104.573
bonds (distance) P-C4' energy: -103.967
flat angles C4'-P-C4' energy: -107.710
flat angles P-C4'-P energy: -81.542
tors. eta vs tors. theta energy: -145.273
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: 2, replica: 8
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1600.935466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.935466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.050238 (E_RNA)
where:
Base-Base interactions energy: -1088.910
where: short stacking energy: -484.533
Base-Backbone interact. energy: -1.804
local terms energy: -511.336287
where:
bonds (distance) C4'-P energy: -96.581
bonds (distance) P-C4' energy: -100.205
flat angles C4'-P-C4' energy: -111.287
flat angles P-C4'-P energy: -57.216
tors. eta vs tors. theta energy: -146.047
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: 3, replica: 10
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1516.191365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.191365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.230873 (E_RNA)
where:
Base-Base interactions energy: -1021.813
where: short stacking energy: -455.142
Base-Backbone interact. energy: -3.282
local terms energy: -492.135131
where:
bonds (distance) C4'-P energy: -91.228
bonds (distance) P-C4' energy: -90.116
flat angles C4'-P-C4' energy: -107.108
flat angles P-C4'-P energy: -67.440
tors. eta vs tors. theta energy: -136.242
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: 4, replica: 4
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1469.151464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.151464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.279461 (E_RNA)
where:
Base-Base interactions energy: -986.023
where: short stacking energy: -426.968
Base-Backbone interact. energy: 0.329
local terms energy: -484.585462
where:
bonds (distance) C4'-P energy: -97.741
bonds (distance) P-C4' energy: -91.669
flat angles C4'-P-C4' energy: -101.755
flat angles P-C4'-P energy: -66.516
tors. eta vs tors. theta energy: -126.905
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: 5, replica: 3
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1348.652353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.652353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.258865 (E_RNA)
where:
Base-Base interactions energy: -903.030
where: short stacking energy: -365.057
Base-Backbone interact. energy: 3.507
local terms energy: -449.735820
where:
bonds (distance) C4'-P energy: -87.889
bonds (distance) P-C4' energy: -96.439
flat angles C4'-P-C4' energy: -90.296
flat angles P-C4'-P energy: -69.185
tors. eta vs tors. theta energy: -105.928
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: 5
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -1300.888949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.888949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.956405 (E_RNA)
where:
Base-Base interactions energy: -863.439
where: short stacking energy: -389.491
Base-Backbone interact. energy: -0.746
local terms energy: -437.771334
where:
bonds (distance) C4'-P energy: -78.802
bonds (distance) P-C4' energy: -84.558
flat angles C4'-P-C4' energy: -100.389
flat angles P-C4'-P energy: -70.550
tors. eta vs tors. theta energy: -103.472
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: 7, replica: 6
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -1287.636517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.636517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.505170 (E_RNA)
where:
Base-Base interactions energy: -872.984
where: short stacking energy: -368.703
Base-Backbone interact. energy: -1.699
local terms energy: -414.821681
where:
bonds (distance) C4'-P energy: -79.198
bonds (distance) P-C4' energy: -82.730
flat angles C4'-P-C4' energy: -87.327
flat angles P-C4'-P energy: -58.229
tors. eta vs tors. theta energy: -107.338
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: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -1137.034233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.034233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.884886 (E_RNA)
where:
Base-Base interactions energy: -734.836
where: short stacking energy: -320.199
Base-Backbone interact. energy: 0.035
local terms energy: -403.084285
where:
bonds (distance) C4'-P energy: -69.104
bonds (distance) P-C4' energy: -85.211
flat angles C4'-P-C4' energy: -95.775
flat angles P-C4'-P energy: -59.965
tors. eta vs tors. theta energy: -93.029
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: 9, replica: 1
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -1128.890644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.890644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.272176 (E_RNA)
where:
Base-Base interactions energy: -755.495
where: short stacking energy: -328.417
Base-Backbone interact. energy: 0.348
local terms energy: -374.125260
where:
bonds (distance) C4'-P energy: -72.567
bonds (distance) P-C4' energy: -89.932
flat angles C4'-P-C4' energy: -86.074
flat angles P-C4'-P energy: -55.043
tors. eta vs tors. theta energy: -70.509
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: 10, replica: 2
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -1070.194080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.194080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.377267 (E_RNA)
where:
Base-Base interactions energy: -718.521
where: short stacking energy: -312.436
Base-Backbone interact. energy: -1.435
local terms energy: -351.420443
where:
bonds (distance) C4'-P energy: -69.403
bonds (distance) P-C4' energy: -73.650
flat angles C4'-P-C4' energy: -78.469
flat angles P-C4'-P energy: -57.016
tors. eta vs tors. theta energy: -72.883
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: 1, replica: 9
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1678.757303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.757303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.207212 (E_RNA)
where:
Base-Base interactions energy: -1140.143
where: short stacking energy: -503.242
Base-Backbone interact. energy: -2.152
local terms energy: -537.912358
where:
bonds (distance) C4'-P energy: -91.332
bonds (distance) P-C4' energy: -95.480
flat angles C4'-P-C4' energy: -113.177
flat angles P-C4'-P energy: -81.501
tors. eta vs tors. theta energy: -156.423
Dist. restrs. and SS energy: 1.450 (S_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: 129
Temperature: 0.950000
Total energy: -1615.744892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.744892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.306368 (E_RNA)
where:
Base-Base interactions energy: -1107.706
where: short stacking energy: -490.245
Base-Backbone interact. energy: 1.740
local terms energy: -511.340343
where:
bonds (distance) C4'-P energy: -96.195
bonds (distance) P-C4' energy: -85.602
flat angles C4'-P-C4' energy: -110.380
flat angles P-C4'-P energy: -69.388
tors. eta vs tors. theta energy: -149.775
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: 3, replica: 10
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1498.528558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.528558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.254514 (E_RNA)
where:
Base-Base interactions energy: -989.655
where: short stacking energy: -422.852
Base-Backbone interact. energy: 1.788
local terms energy: -512.387056
where:
bonds (distance) C4'-P energy: -97.452
bonds (distance) P-C4' energy: -97.999
flat angles C4'-P-C4' energy: -117.432
flat angles P-C4'-P energy: -76.016
tors. eta vs tors. theta energy: -123.488
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: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1441.136805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.136805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.429509 (E_RNA)
where:
Base-Base interactions energy: -954.009
where: short stacking energy: -432.921
Base-Backbone interact. energy: -1.971
local terms energy: -486.449591
where:
bonds (distance) C4'-P energy: -89.798
bonds (distance) P-C4' energy: -93.095
flat angles C4'-P-C4' energy: -103.669
flat angles P-C4'-P energy: -70.748
tors. eta vs tors. theta energy: -129.139
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: 5, replica: 3
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1389.022295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.022295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.815808 (E_RNA)
where:
Base-Base interactions energy: -928.135
where: short stacking energy: -395.025
Base-Backbone interact. energy: -1.766
local terms energy: -459.915039
where:
bonds (distance) C4'-P energy: -82.309
bonds (distance) P-C4' energy: -88.361
flat angles C4'-P-C4' energy: -107.028
flat angles P-C4'-P energy: -61.208
tors. eta vs tors. theta energy: -121.010
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: 6, replica: 6
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -1342.447820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.447820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.510567 (E_RNA)
where:
Base-Base interactions energy: -872.678
where: short stacking energy: -390.187
Base-Backbone interact. energy: 0.235
local terms energy: -472.067737
where:
bonds (distance) C4'-P energy: -85.456
bonds (distance) P-C4' energy: -87.834
flat angles C4'-P-C4' energy: -108.811
flat angles P-C4'-P energy: -68.814
tors. eta vs tors. theta energy: -121.153
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: 7, replica: 5
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -1240.973720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.973720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.266721 (E_RNA)
where:
Base-Base interactions energy: -832.112
where: short stacking energy: -353.242
Base-Backbone interact. energy: 0.079
local terms energy: -411.234226
where:
bonds (distance) C4'-P energy: -71.694
bonds (distance) P-C4' energy: -91.510
flat angles C4'-P-C4' energy: -97.595
flat angles P-C4'-P energy: -60.045
tors. eta vs tors. theta energy: -90.390
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: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -1125.708758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.708758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.046043 (E_RNA)
where:
Base-Base interactions energy: -748.883
where: short stacking energy: -331.186
Base-Backbone interact. energy: 0.275
local terms energy: -378.438832
where:
bonds (distance) C4'-P energy: -75.246
bonds (distance) P-C4' energy: -81.098
flat angles C4'-P-C4' energy: -91.720
flat angles P-C4'-P energy: -45.365
tors. eta vs tors. theta energy: -85.011
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: 9, replica: 1
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -1097.992390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.992390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.108462 (E_RNA)
where:
Base-Base interactions energy: -748.281
where: short stacking energy: -324.060
Base-Backbone interact. energy: 2.415
local terms energy: -353.243030
where:
bonds (distance) C4'-P energy: -67.657
bonds (distance) P-C4' energy: -66.946
flat angles C4'-P-C4' energy: -88.358
flat angles P-C4'-P energy: -56.467
tors. eta vs tors. theta energy: -73.815
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: 10, replica: 2
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -1113.279240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.279240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.797720 (E_RNA)
where:
Base-Base interactions energy: -724.136
where: short stacking energy: -294.912
Base-Backbone interact. energy: -2.368
local terms energy: -388.294411
where:
bonds (distance) C4'-P energy: -86.257
bonds (distance) P-C4' energy: -81.794
flat angles C4'-P-C4' energy: -87.112
flat angles P-C4'-P energy: -63.293
tors. eta vs tors. theta energy: -69.838
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: 1, replica: 9
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1677.223797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.223797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.481937 (E_RNA)
where:
Base-Base interactions energy: -1131.449
where: short stacking energy: -522.252
Base-Backbone interact. energy: -2.000
local terms energy: -545.033048
where:
bonds (distance) C4'-P energy: -85.063
bonds (distance) P-C4' energy: -98.622
flat angles C4'-P-C4' energy: -115.494
flat angles P-C4'-P energy: -84.993
tors. eta vs tors. theta energy: -160.861
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: 2, replica: 8
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1591.144606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.144606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.339569 (E_RNA)
where:
Base-Base interactions energy: -1080.557
where: short stacking energy: -500.393
Base-Backbone interact. energy: -2.341
local terms energy: -509.441121
where:
bonds (distance) C4'-P energy: -86.412
bonds (distance) P-C4' energy: -89.258
flat angles C4'-P-C4' energy: -120.340
flat angles P-C4'-P energy: -67.903
tors. eta vs tors. theta energy: -145.529
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: 3, replica: 10
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1478.150119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.150119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.183618 (E_RNA)
where:
Base-Base interactions energy: -1009.810
where: short stacking energy: -418.378
Base-Backbone interact. energy: -0.799
local terms energy: -468.575242
where:
bonds (distance) C4'-P energy: -94.649
bonds (distance) P-C4' energy: -85.441
flat angles C4'-P-C4' energy: -101.786
flat angles P-C4'-P energy: -70.853
tors. eta vs tors. theta energy: -115.846
Dist. restrs. and SS energy: 1.033 (S_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: -1449.123665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.123665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.548481 (E_RNA)
where:
Base-Base interactions energy: -996.250
where: short stacking energy: -408.067
Base-Backbone interact. energy: 1.373
local terms energy: -455.671712
where:
bonds (distance) C4'-P energy: -90.479
bonds (distance) P-C4' energy: -79.555
flat angles C4'-P-C4' energy: -100.892
flat angles P-C4'-P energy: -58.339
tors. eta vs tors. theta energy: -126.406
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: 5, replica: 3
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1406.255213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.255213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.449373 (E_RNA)
where:
Base-Base interactions energy: -941.622
where: short stacking energy: -416.242
Base-Backbone interact. energy: -0.317
local terms energy: -466.510697
where:
bonds (distance) C4'-P energy: -95.073
bonds (distance) P-C4' energy: -86.273
flat angles C4'-P-C4' energy: -106.958
flat angles P-C4'-P energy: -55.645
tors. eta vs tors. theta energy: -122.563
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: 6, replica: 6
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -1326.276744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.276744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.394916 (E_RNA)
where:
Base-Base interactions energy: -898.386
where: short stacking energy: -382.945
Base-Backbone interact. energy: -1.108
local terms energy: -428.900274
where:
bonds (distance) C4'-P energy: -82.055
bonds (distance) P-C4' energy: -86.480
flat angles C4'-P-C4' energy: -92.250
flat angles P-C4'-P energy: -61.206
tors. eta vs tors. theta energy: -106.909
Dist. restrs. and SS energy: 2.118 (S_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: 130
Temperature: 1.200000
Total energy: -1230.943266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.943266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.469394 (E_RNA)
where:
Base-Base interactions energy: -823.767
where: short stacking energy: -357.212
Base-Backbone interact. energy: 0.936
local terms energy: -410.638672
where:
bonds (distance) C4'-P energy: -84.751
bonds (distance) P-C4' energy: -84.132
flat angles C4'-P-C4' energy: -104.150
flat angles P-C4'-P energy: -48.788
tors. eta vs tors. theta energy: -88.818
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: 8, replica: 7
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -1145.703169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.703169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.774220 (E_RNA)
where:
Base-Base interactions energy: -753.178
where: short stacking energy: -339.722
Base-Backbone interact. energy: -0.852
local terms energy: -392.745068
where:
bonds (distance) C4'-P energy: -84.450
bonds (distance) P-C4' energy: -86.157
flat angles C4'-P-C4' energy: -82.701
flat angles P-C4'-P energy: -48.435
tors. eta vs tors. theta energy: -91.002
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: 9, replica: 2
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -1152.137834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.137834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.090934 (E_RNA)
where:
Base-Base interactions energy: -780.228
where: short stacking energy: -315.017
Base-Backbone interact. energy: -2.944
local terms energy: -370.918472
where:
bonds (distance) C4'-P energy: -72.534
bonds (distance) P-C4' energy: -65.240
flat angles C4'-P-C4' energy: -79.207
flat angles P-C4'-P energy: -71.290
tors. eta vs tors. theta energy: -82.647
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: 10, replica: 1
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -1031.078141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.078141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.420789 (E_RNA)
where:
Base-Base interactions energy: -664.152
where: short stacking energy: -282.541
Base-Backbone interact. energy: -0.947
local terms energy: -367.321158
where:
bonds (distance) C4'-P energy: -78.101
bonds (distance) P-C4' energy: -91.678
flat angles C4'-P-C4' energy: -69.985
flat angles P-C4'-P energy: -46.042
tors. eta vs tors. theta energy: -81.515
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: 9
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1684.539423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.539423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.554319 (E_RNA)
where:
Base-Base interactions energy: -1148.959
where: short stacking energy: -501.677
Base-Backbone interact. energy: -0.148
local terms energy: -536.447894
where:
bonds (distance) C4'-P energy: -97.464
bonds (distance) P-C4' energy: -100.980
flat angles C4'-P-C4' energy: -106.449
flat angles P-C4'-P energy: -76.344
tors. eta vs tors. theta energy: -155.210
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: 2, replica: 8
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1600.494806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.494806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.241189 (E_RNA)
where:
Base-Base interactions energy: -1092.140
where: short stacking energy: -481.376
Base-Backbone interact. energy: -0.736
local terms energy: -508.365401
where:
bonds (distance) C4'-P energy: -84.516
bonds (distance) P-C4' energy: -94.255
flat angles C4'-P-C4' energy: -112.418
flat angles P-C4'-P energy: -73.649
tors. eta vs tors. theta energy: -143.528
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: 10
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1492.320278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.320278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.775876 (E_RNA)
where:
Base-Base interactions energy: -994.337
where: short stacking energy: -429.746
Base-Backbone interact. energy: 0.038
local terms energy: -498.476261
where:
bonds (distance) C4'-P energy: -85.575
bonds (distance) P-C4' energy: -97.415
flat angles C4'-P-C4' energy: -100.784
flat angles P-C4'-P energy: -73.789
tors. eta vs tors. theta energy: -140.913
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: 3
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1494.473654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.473654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.086554 (E_RNA)
where:
Base-Base interactions energy: -993.733
where: short stacking energy: -418.186
Base-Backbone interact. energy: -1.506
local terms energy: -500.846673
where:
bonds (distance) C4'-P energy: -87.987
bonds (distance) P-C4' energy: -104.351
flat angles C4'-P-C4' energy: -103.144
flat angles P-C4'-P energy: -74.667
tors. eta vs tors. theta energy: -130.697
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: 4
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1368.524911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.524911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.387096 (E_RNA)
where:
Base-Base interactions energy: -912.255
where: short stacking energy: -403.327
Base-Backbone interact. energy: -0.047
local terms energy: -457.084731
where:
bonds (distance) C4'-P energy: -94.489
bonds (distance) P-C4' energy: -82.367
flat angles C4'-P-C4' energy: -102.615
flat angles P-C4'-P energy: -63.162
tors. eta vs tors. theta energy: -114.452
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: 6
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -1331.212632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.212632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.942150 (E_RNA)
where:
Base-Base interactions energy: -890.141
where: short stacking energy: -379.131
Base-Backbone interact. energy: 1.012
local terms energy: -443.813778
where:
bonds (distance) C4'-P energy: -78.184
bonds (distance) P-C4' energy: -89.843
flat angles C4'-P-C4' energy: -99.494
flat angles P-C4'-P energy: -60.159
tors. eta vs tors. theta energy: -116.134
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: 5
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -1215.634622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.634622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.379678 (E_RNA)
where:
Base-Base interactions energy: -824.126
where: short stacking energy: -348.092
Base-Backbone interact. energy: -1.731
local terms energy: -390.523172
where:
bonds (distance) C4'-P energy: -65.679
bonds (distance) P-C4' energy: -91.734
flat angles C4'-P-C4' energy: -91.015
flat angles P-C4'-P energy: -53.393
tors. eta vs tors. theta energy: -88.701
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: 8, replica: 2
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -1170.554840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.554840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.609189 (E_RNA)
where:
Base-Base interactions energy: -775.865
where: short stacking energy: -329.330
Base-Backbone interact. energy: -2.111
local terms energy: -393.633095
where:
bonds (distance) C4'-P energy: -70.684
bonds (distance) P-C4' energy: -86.115
flat angles C4'-P-C4' energy: -76.657
flat angles P-C4'-P energy: -61.274
tors. eta vs tors. theta energy: -98.903
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: 7
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -1111.161979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.161979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.536219 (E_RNA)
where:
Base-Base interactions energy: -738.230
where: short stacking energy: -308.596
Base-Backbone interact. energy: 0.071
local terms energy: -373.376533
where:
bonds (distance) C4'-P energy: -73.475
bonds (distance) P-C4' energy: -82.503
flat angles C4'-P-C4' energy: -94.546
flat angles P-C4'-P energy: -40.778
tors. eta vs tors. theta energy: -82.074
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: 10, replica: 1
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -1100.285169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.285169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.383839 (E_RNA)
where:
Base-Base interactions energy: -727.147
where: short stacking energy: -300.670
Base-Backbone interact. energy: 1.176
local terms energy: -375.413107
where:
bonds (distance) C4'-P energy: -81.379
bonds (distance) P-C4' energy: -69.667
flat angles C4'-P-C4' energy: -88.187
flat angles P-C4'-P energy: -54.548
tors. eta vs tors. theta energy: -81.633
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: 1, replica: 9
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1688.896702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.495732 (E_RNA)
where:
Base-Base interactions energy: -1142.690
where: short stacking energy: -509.696
Base-Backbone interact. energy: -0.625
local terms energy: -547.180346
where:
bonds (distance) C4'-P energy: -100.592
bonds (distance) P-C4' energy: -97.818
flat angles C4'-P-C4' energy: -113.359
flat angles P-C4'-P energy: -78.568
tors. eta vs tors. theta energy: -156.843
Dist. restrs. and SS energy: 1.599 (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: 8
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1658.507714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.507714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.938678 (E_RNA)
where:
Base-Base interactions energy: -1129.115
where: short stacking energy: -476.456
Base-Backbone interact. energy: -1.809
local terms energy: -528.014774
where:
bonds (distance) C4'-P energy: -102.292
bonds (distance) P-C4' energy: -99.690
flat angles C4'-P-C4' energy: -110.012
flat angles P-C4'-P energy: -73.549
tors. eta vs tors. theta energy: -142.472
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: 3
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1521.032316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.032316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.175683 (E_RNA)
where:
Base-Base interactions energy: -1032.677
where: short stacking energy: -452.651
Base-Backbone interact. energy: -0.423
local terms energy: -490.075459
where:
bonds (distance) C4'-P energy: -84.519
bonds (distance) P-C4' energy: -93.064
flat angles C4'-P-C4' energy: -104.005
flat angles P-C4'-P energy: -64.178
tors. eta vs tors. theta energy: -144.309
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: 4, replica: 10
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1442.177707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.177707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.149560 (E_RNA)
where:
Base-Base interactions energy: -979.467
where: short stacking energy: -417.691
Base-Backbone interact. energy: 0.387
local terms energy: -464.070309
where:
bonds (distance) C4'-P energy: -80.549
bonds (distance) P-C4' energy: -92.315
flat angles C4'-P-C4' energy: -105.949
flat angles P-C4'-P energy: -58.586
tors. eta vs tors. theta energy: -126.671
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: 4
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1374.491093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.491093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.073733 (E_RNA)
where:
Base-Base interactions energy: -926.131
where: short stacking energy: -387.847
Base-Backbone interact. energy: 1.154
local terms energy: -451.096655
where:
bonds (distance) C4'-P energy: -90.002
bonds (distance) P-C4' energy: -89.991
flat angles C4'-P-C4' energy: -95.331
flat angles P-C4'-P energy: -67.271
tors. eta vs tors. theta energy: -108.501
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: 6, replica: 6
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -1300.767042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.767042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.967059 (E_RNA)
where:
Base-Base interactions energy: -879.922
where: short stacking energy: -359.634
Base-Backbone interact. energy: -1.580
local terms energy: -420.465532
where:
bonds (distance) C4'-P energy: -79.558
bonds (distance) P-C4' energy: -75.957
flat angles C4'-P-C4' energy: -105.436
flat angles P-C4'-P energy: -58.336
tors. eta vs tors. theta energy: -101.179
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: 7, replica: 2
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -1222.178530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.178530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.032747 (E_RNA)
where:
Base-Base interactions energy: -837.009
where: short stacking energy: -362.697
Base-Backbone interact. energy: 0.668
local terms energy: -386.691608
where:
bonds (distance) C4'-P energy: -92.813
bonds (distance) P-C4' energy: -78.951
flat angles C4'-P-C4' energy: -90.626
flat angles P-C4'-P energy: -45.039
tors. eta vs tors. theta energy: -79.262
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: 8, replica: 5
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -1211.129793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.129793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.390207 (E_RNA)
where:
Base-Base interactions energy: -825.100
where: short stacking energy: -344.635
Base-Backbone interact. energy: -0.248
local terms energy: -387.043013
where:
bonds (distance) C4'-P energy: -59.285
bonds (distance) P-C4' energy: -84.089
flat angles C4'-P-C4' energy: -86.260
flat angles P-C4'-P energy: -57.322
tors. eta vs tors. theta energy: -100.088
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: 9, replica: 7
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -1104.569184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.569184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.064343 (E_RNA)
where:
Base-Base interactions energy: -712.740
where: short stacking energy: -309.777
Base-Backbone interact. energy: -1.483
local terms energy: -390.841614
where:
bonds (distance) C4'-P energy: -63.361
bonds (distance) P-C4' energy: -96.315
flat angles C4'-P-C4' energy: -91.432
flat angles P-C4'-P energy: -55.143
tors. eta vs tors. theta energy: -84.591
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: 10, replica: 1
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -1113.147330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.147330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.992583 (E_RNA)
where:
Base-Base interactions energy: -728.777
where: short stacking energy: -297.366
Base-Backbone interact. energy: -1.571
local terms energy: -384.645296
where:
bonds (distance) C4'-P energy: -76.412
bonds (distance) P-C4' energy: -92.188
flat angles C4'-P-C4' energy: -75.369
flat angles P-C4'-P energy: -54.326
tors. eta vs tors. theta energy: -86.351
Dist. restrs. and SS energy: 1.845 (S_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: 133
Temperature: 0.900000
Total energy: -1686.689773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.689773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.152790 (E_RNA)
where:
Base-Base interactions energy: -1140.205
where: short stacking energy: -498.312
Base-Backbone interact. energy: -2.746
local terms energy: -544.201708
where:
bonds (distance) C4'-P energy: -101.217
bonds (distance) P-C4' energy: -102.024
flat angles C4'-P-C4' energy: -116.184
flat angles P-C4'-P energy: -74.812
tors. eta vs tors. theta energy: -149.964
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: 2, replica: 8
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1633.734759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.734759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.252502 (E_RNA)
where:
Base-Base interactions energy: -1123.540
where: short stacking energy: -492.865
Base-Backbone interact. energy: -0.426
local terms energy: -511.285796
where:
bonds (distance) C4'-P energy: -87.592
bonds (distance) P-C4' energy: -89.380
flat angles C4'-P-C4' energy: -100.575
flat angles P-C4'-P energy: -75.479
tors. eta vs tors. theta energy: -158.260
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: 3, replica: 3
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1512.714529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.714529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.981126 (E_RNA)
where:
Base-Base interactions energy: -1010.190
where: short stacking energy: -436.640
Base-Backbone interact. energy: 2.810
local terms energy: -506.601476
where:
bonds (distance) C4'-P energy: -93.640
bonds (distance) P-C4' energy: -104.876
flat angles C4'-P-C4' energy: -104.230
flat angles P-C4'-P energy: -62.730
tors. eta vs tors. theta energy: -141.125
Dist. restrs. and SS energy: 1.267 (S_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: 133
Temperature: 1.050000
Total energy: -1455.397666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.397666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.953412 (E_RNA)
where:
Base-Base interactions energy: -978.930
where: short stacking energy: -432.566
Base-Backbone interact. energy: -2.189
local terms energy: -475.834188
where:
bonds (distance) C4'-P energy: -82.542
bonds (distance) P-C4' energy: -84.317
flat angles C4'-P-C4' energy: -106.735
flat angles P-C4'-P energy: -72.104
tors. eta vs tors. theta energy: -130.137
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: 4
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1369.736081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.736081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.329672 (E_RNA)
where:
Base-Base interactions energy: -916.024
where: short stacking energy: -414.543
Base-Backbone interact. energy: -1.436
local terms energy: -453.868902
where:
bonds (distance) C4'-P energy: -84.374
bonds (distance) P-C4' energy: -84.006
flat angles C4'-P-C4' energy: -92.657
flat angles P-C4'-P energy: -63.046
tors. eta vs tors. theta energy: -129.784
Dist. restrs. and SS energy: 1.594 (S_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: 133
Temperature: 1.150000
Total energy: -1296.513379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.513379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.869489 (E_RNA)
where:
Base-Base interactions energy: -872.702
where: short stacking energy: -384.588
Base-Backbone interact. energy: -0.408
local terms energy: -425.759510
where:
bonds (distance) C4'-P energy: -87.729
bonds (distance) P-C4' energy: -67.817
flat angles C4'-P-C4' energy: -98.923
flat angles P-C4'-P energy: -62.118
tors. eta vs tors. theta energy: -109.172
Dist. restrs. and SS energy: 2.356 (S_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: 133
Temperature: 1.200000
Total energy: -1279.440606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.440606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.817794 (E_RNA)
where:
Base-Base interactions energy: -852.321
where: short stacking energy: -363.208
Base-Backbone interact. energy: -1.087
local terms energy: -427.409685
where:
bonds (distance) C4'-P energy: -91.970
bonds (distance) P-C4' energy: -83.860
flat angles C4'-P-C4' energy: -85.994
flat angles P-C4'-P energy: -64.334
tors. eta vs tors. theta energy: -101.252
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: 8, replica: 5
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -1213.346160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.346160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.981744 (E_RNA)
where:
Base-Base interactions energy: -806.714
where: short stacking energy: -346.191
Base-Backbone interact. energy: -2.266
local terms energy: -406.002131
where:
bonds (distance) C4'-P energy: -75.361
bonds (distance) P-C4' energy: -96.170
flat angles C4'-P-C4' energy: -90.753
flat angles P-C4'-P energy: -51.538
tors. eta vs tors. theta energy: -92.180
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: 9, replica: 7
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -1090.284100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.284100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.936078 (E_RNA)
where:
Base-Base interactions energy: -709.878
where: short stacking energy: -295.494
Base-Backbone interact. energy: -1.399
local terms energy: -379.658839
where:
bonds (distance) C4'-P energy: -93.148
bonds (distance) P-C4' energy: -77.467
flat angles C4'-P-C4' energy: -77.711
flat angles P-C4'-P energy: -44.600
tors. eta vs tors. theta energy: -86.732
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: 10, replica: 1
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -1087.784075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.784075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.731252 (E_RNA)
where:
Base-Base interactions energy: -714.818
where: short stacking energy: -305.695
Base-Backbone interact. energy: -1.110
local terms energy: -372.802409
where:
bonds (distance) C4'-P energy: -92.363
bonds (distance) P-C4' energy: -62.229
flat angles C4'-P-C4' energy: -80.306
flat angles P-C4'-P energy: -58.554
tors. eta vs tors. theta energy: -79.350
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: 1, replica: 9
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1701.444237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.444237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.302088 (E_RNA)
where:
Base-Base interactions energy: -1164.170
where: short stacking energy: -511.449
Base-Backbone interact. energy: -1.105
local terms energy: -537.026756
where:
bonds (distance) C4'-P energy: -100.160
bonds (distance) P-C4' energy: -93.645
flat angles C4'-P-C4' energy: -107.922
flat angles P-C4'-P energy: -76.946
tors. eta vs tors. theta energy: -158.354
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: 2, replica: 8
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1645.971236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.971236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.933786 (E_RNA)
where:
Base-Base interactions energy: -1129.839
where: short stacking energy: -473.638
Base-Backbone interact. energy: -2.937
local terms energy: -514.158023
where:
bonds (distance) C4'-P energy: -100.890
bonds (distance) P-C4' energy: -90.375
flat angles C4'-P-C4' energy: -101.530
flat angles P-C4'-P energy: -72.219
tors. eta vs tors. theta energy: -149.144
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: 3
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1517.264129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.264129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.088379 (E_RNA)
where:
Base-Base interactions energy: -1020.283
where: short stacking energy: -449.704
Base-Backbone interact. energy: -1.322
local terms energy: -497.483500
where:
bonds (distance) C4'-P energy: -97.198
bonds (distance) P-C4' energy: -96.753
flat angles C4'-P-C4' energy: -100.430
flat angles P-C4'-P energy: -68.621
tors. eta vs tors. theta energy: -134.483
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: 4, replica: 10
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1470.468795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.468795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.490131 (E_RNA)
where:
Base-Base interactions energy: -993.218
where: short stacking energy: -432.222
Base-Backbone interact. energy: -1.630
local terms energy: -476.642600
where:
bonds (distance) C4'-P energy: -92.990
bonds (distance) P-C4' energy: -81.798
flat angles C4'-P-C4' energy: -101.507
flat angles P-C4'-P energy: -66.711
tors. eta vs tors. theta energy: -133.637
Dist. restrs. and SS energy: 1.021 (S_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: 134
Temperature: 1.100000
Total energy: -1369.458113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.458113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.600835 (E_RNA)
where:
Base-Base interactions energy: -929.765
where: short stacking energy: -399.588
Base-Backbone interact. energy: -1.061
local terms energy: -440.774780
where:
bonds (distance) C4'-P energy: -86.418
bonds (distance) P-C4' energy: -84.805
flat angles C4'-P-C4' energy: -102.985
flat angles P-C4'-P energy: -55.231
tors. eta vs tors. theta energy: -111.336
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: 6, replica: 6
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -1300.325991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.325991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.171590 (E_RNA)
where:
Base-Base interactions energy: -855.057
where: short stacking energy: -381.381
Base-Backbone interact. energy: 1.409
local terms energy: -447.523979
where:
bonds (distance) C4'-P energy: -81.243
bonds (distance) P-C4' energy: -89.201
flat angles C4'-P-C4' energy: -97.282
flat angles P-C4'-P energy: -62.125
tors. eta vs tors. theta energy: -117.673
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: 5
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -1244.949002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.949002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.746798 (E_RNA)
where:
Base-Base interactions energy: -826.318
where: short stacking energy: -359.768
Base-Backbone interact. energy: -0.551
local terms energy: -418.877655
where:
bonds (distance) C4'-P energy: -85.822
bonds (distance) P-C4' energy: -76.640
flat angles C4'-P-C4' energy: -100.310
flat angles P-C4'-P energy: -57.630
tors. eta vs tors. theta energy: -98.476
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: 2
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -1184.461949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.461949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.364627 (E_RNA)
where:
Base-Base interactions energy: -785.921
where: short stacking energy: -331.977
Base-Backbone interact. energy: -1.056
local terms energy: -398.386832
where:
bonds (distance) C4'-P energy: -69.504
bonds (distance) P-C4' energy: -79.748
flat angles C4'-P-C4' energy: -97.766
flat angles P-C4'-P energy: -62.271
tors. eta vs tors. theta energy: -89.099
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: 1
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -1110.001238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.001238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.915123 (E_RNA)
where:
Base-Base interactions energy: -732.792
where: short stacking energy: -299.719
Base-Backbone interact. energy: 3.029
local terms energy: -382.152533
where:
bonds (distance) C4'-P energy: -84.011
bonds (distance) P-C4' energy: -79.395
flat angles C4'-P-C4' energy: -86.717
flat angles P-C4'-P energy: -54.489
tors. eta vs tors. theta energy: -77.540
Dist. restrs. and SS energy: 1.914 (S_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: 134
Temperature: 1.350000
Total energy: -1081.667315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.667315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.797879 (E_RNA)
where:
Base-Base interactions energy: -724.330
where: short stacking energy: -303.891
Base-Backbone interact. energy: -1.588
local terms energy: -357.879837
where:
bonds (distance) C4'-P energy: -59.698
bonds (distance) P-C4' energy: -78.483
flat angles C4'-P-C4' energy: -81.917
flat angles P-C4'-P energy: -49.545
tors. eta vs tors. theta energy: -88.237
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: 1, replica: 9
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1696.661701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.661701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.264006 (E_RNA)
where:
Base-Base interactions energy: -1167.196
where: short stacking energy: -526.970
Base-Backbone interact. energy: -0.719
local terms energy: -530.348673
where:
bonds (distance) C4'-P energy: -100.211
bonds (distance) P-C4' energy: -85.178
flat angles C4'-P-C4' energy: -108.813
flat angles P-C4'-P energy: -76.017
tors. eta vs tors. theta energy: -160.130
Dist. restrs. and SS energy: 1.602 (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: 135
Temperature: 0.950000
Total energy: -1662.823890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.823890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.850786 (E_RNA)
where:
Base-Base interactions energy: -1150.514
where: short stacking energy: -498.559
Base-Backbone interact. energy: -0.284
local terms energy: -513.052437
where:
bonds (distance) C4'-P energy: -97.120
bonds (distance) P-C4' energy: -89.024
flat angles C4'-P-C4' energy: -103.785
flat angles P-C4'-P energy: -69.641
tors. eta vs tors. theta energy: -153.482
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: 3
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1517.775954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.775954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.998623 (E_RNA)
where:
Base-Base interactions energy: -1021.244
where: short stacking energy: -448.910
Base-Backbone interact. energy: 0.263
local terms energy: -498.016980
where:
bonds (distance) C4'-P energy: -98.160
bonds (distance) P-C4' energy: -88.032
flat angles C4'-P-C4' energy: -100.404
flat angles P-C4'-P energy: -83.899
tors. eta vs tors. theta energy: -127.521
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: 4, replica: 10
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1470.602396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.602396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.432263 (E_RNA)
where:
Base-Base interactions energy: -985.397
where: short stacking energy: -413.639
Base-Backbone interact. energy: -1.138
local terms energy: -484.897778
where:
bonds (distance) C4'-P energy: -83.638
bonds (distance) P-C4' energy: -101.831
flat angles C4'-P-C4' energy: -97.430
flat angles P-C4'-P energy: -68.425
tors. eta vs tors. theta energy: -133.574
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: 5, replica: 4
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1425.446218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.446218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.285274 (E_RNA)
where:
Base-Base interactions energy: -961.383
where: short stacking energy: -418.292
Base-Backbone interact. energy: -0.994
local terms energy: -464.908353
where:
bonds (distance) C4'-P energy: -90.976
bonds (distance) P-C4' energy: -81.408
flat angles C4'-P-C4' energy: -86.189
flat angles P-C4'-P energy: -73.853
tors. eta vs tors. theta energy: -132.482
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: 6, replica: 6
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -1311.550746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.550746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.937786 (E_RNA)
where:
Base-Base interactions energy: -857.133
where: short stacking energy: -379.686
Base-Backbone interact. energy: -0.321
local terms energy: -455.484696
where:
bonds (distance) C4'-P energy: -88.012
bonds (distance) P-C4' energy: -88.612
flat angles C4'-P-C4' energy: -108.579
flat angles P-C4'-P energy: -61.179
tors. eta vs tors. theta energy: -109.102
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: 7, replica: 5
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -1249.499700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.499700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.365729 (E_RNA)
where:
Base-Base interactions energy: -808.142
where: short stacking energy: -360.334
Base-Backbone interact. energy: -2.158
local terms energy: -440.065328
where:
bonds (distance) C4'-P energy: -81.958
bonds (distance) P-C4' energy: -84.252
flat angles C4'-P-C4' energy: -102.134
flat angles P-C4'-P energy: -65.868
tors. eta vs tors. theta energy: -105.854
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: 8, replica: 2
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -1203.004254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.004254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.908204 (E_RNA)
where:
Base-Base interactions energy: -816.094
where: short stacking energy: -359.713
Base-Backbone interact. energy: 1.753
local terms energy: -389.566778
where:
bonds (distance) C4'-P energy: -78.089
bonds (distance) P-C4' energy: -75.068
flat angles C4'-P-C4' energy: -95.804
flat angles P-C4'-P energy: -54.628
tors. eta vs tors. theta energy: -85.979
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: 9, replica: 1
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -1099.559705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.559705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.793090 (E_RNA)
where:
Base-Base interactions energy: -726.565
where: short stacking energy: -303.424
Base-Backbone interact. energy: -2.667
local terms energy: -371.560907
where:
bonds (distance) C4'-P energy: -76.606
bonds (distance) P-C4' energy: -81.931
flat angles C4'-P-C4' energy: -94.931
flat angles P-C4'-P energy: -46.394
tors. eta vs tors. theta energy: -71.698
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: 10, replica: 7
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -1039.999280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.999280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.966638 (E_RNA)
where:
Base-Base interactions energy: -700.891
where: short stacking energy: -309.138
Base-Backbone interact. energy: -0.550
local terms energy: -340.526113
where:
bonds (distance) C4'-P energy: -60.080
bonds (distance) P-C4' energy: -79.172
flat angles C4'-P-C4' energy: -87.737
flat angles P-C4'-P energy: -27.571
tors. eta vs tors. theta energy: -85.965
Dist. restrs. and SS energy: 1.967 (S_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: 136
Temperature: 0.900000
Total energy: -1672.733437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.733437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.378245 (E_RNA)
where:
Base-Base interactions energy: -1151.030
where: short stacking energy: -480.546
Base-Backbone interact. energy: 0.817
local terms energy: -523.165482
where:
bonds (distance) C4'-P energy: -97.279
bonds (distance) P-C4' energy: -91.100
flat angles C4'-P-C4' energy: -108.242
flat angles P-C4'-P energy: -80.356
tors. eta vs tors. theta energy: -146.188
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: 9
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1673.030496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.030496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.869647 (E_RNA)
where:
Base-Base interactions energy: -1133.529
where: short stacking energy: -510.704
Base-Backbone interact. energy: -0.017
local terms energy: -541.323574
where:
bonds (distance) C4'-P energy: -99.155
bonds (distance) P-C4' energy: -102.866
flat angles C4'-P-C4' energy: -114.893
flat angles P-C4'-P energy: -69.935
tors. eta vs tors. theta energy: -154.474
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: 3, replica: 10
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1544.281140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.281140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.280898 (E_RNA)
where:
Base-Base interactions energy: -1041.861
where: short stacking energy: -482.482
Base-Backbone interact. energy: -1.836
local terms energy: -501.584718
where:
bonds (distance) C4'-P energy: -95.018
bonds (distance) P-C4' energy: -95.841
flat angles C4'-P-C4' energy: -99.450
flat angles P-C4'-P energy: -68.162
tors. eta vs tors. theta energy: -143.114
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: 4, replica: 3
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1497.283763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.283763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.847830 (E_RNA)
where:
Base-Base interactions energy: -1009.224
where: short stacking energy: -430.592
Base-Backbone interact. energy: -1.139
local terms energy: -487.485278
where:
bonds (distance) C4'-P energy: -76.582
bonds (distance) P-C4' energy: -101.739
flat angles C4'-P-C4' energy: -112.185
flat angles P-C4'-P energy: -59.401
tors. eta vs tors. theta energy: -137.577
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: 5, replica: 4
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1419.618647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.618647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.194354 (E_RNA)
where:
Base-Base interactions energy: -964.756
where: short stacking energy: -435.144
Base-Backbone interact. energy: -1.011
local terms energy: -456.427878
where:
bonds (distance) C4'-P energy: -91.273
bonds (distance) P-C4' energy: -80.708
flat angles C4'-P-C4' energy: -100.158
flat angles P-C4'-P energy: -64.962
tors. eta vs tors. theta energy: -119.327
Dist. restrs. and SS energy: 2.576 (S_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: 136
Temperature: 1.150000
Total energy: -1297.628490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.628490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.428991 (E_RNA)
where:
Base-Base interactions energy: -864.308
where: short stacking energy: -357.636
Base-Backbone interact. energy: 2.115
local terms energy: -437.236385
where:
bonds (distance) C4'-P energy: -76.005
bonds (distance) P-C4' energy: -82.506
flat angles C4'-P-C4' energy: -101.773
flat angles P-C4'-P energy: -70.478
tors. eta vs tors. theta energy: -106.474
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: 7, replica: 5
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -1234.920630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.920630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.318852 (E_RNA)
where:
Base-Base interactions energy: -834.052
where: short stacking energy: -337.972
Base-Backbone interact. energy: -1.027
local terms energy: -401.240245
where:
bonds (distance) C4'-P energy: -75.409
bonds (distance) P-C4' energy: -83.157
flat angles C4'-P-C4' energy: -80.792
flat angles P-C4'-P energy: -65.284
tors. eta vs tors. theta energy: -96.598
Dist. restrs. and SS energy: 1.398 (S_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: 136
Temperature: 1.250000
Total energy: -1204.980578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.980578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.791264 (E_RNA)
where:
Base-Base interactions energy: -798.107
where: short stacking energy: -351.778
Base-Backbone interact. energy: 1.684
local terms energy: -410.367972
where:
bonds (distance) C4'-P energy: -79.817
bonds (distance) P-C4' energy: -82.499
flat angles C4'-P-C4' energy: -92.138
flat angles P-C4'-P energy: -57.005
tors. eta vs tors. theta energy: -98.909
Dist. restrs. and SS energy: 1.811 (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: 1
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -1081.704709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.704709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.010758 (E_RNA)
where:
Base-Base interactions energy: -696.142
where: short stacking energy: -288.142
Base-Backbone interact. energy: -2.418
local terms energy: -385.450740
where:
bonds (distance) C4'-P energy: -72.447
bonds (distance) P-C4' energy: -77.176
flat angles C4'-P-C4' energy: -90.790
flat angles P-C4'-P energy: -63.976
tors. eta vs tors. theta energy: -81.063
Dist. restrs. and SS energy: 2.306 (S_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: 136
Temperature: 1.350000
Total energy: -1045.516145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.516145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.297546 (E_RNA)
where:
Base-Base interactions energy: -678.978
where: short stacking energy: -285.835
Base-Backbone interact. energy: 0.150
local terms energy: -368.469417
where:
bonds (distance) C4'-P energy: -81.236
bonds (distance) P-C4' energy: -86.268
flat angles C4'-P-C4' energy: -81.085
flat angles P-C4'-P energy: -46.041
tors. eta vs tors. theta energy: -73.839
Dist. restrs. and SS energy: 1.781 (S_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: 137
Temperature: 0.900000
Total energy: -1679.168086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.168086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.830344 (E_RNA)
where:
Base-Base interactions energy: -1150.321
where: short stacking energy: -494.607
Base-Backbone interact. energy: -0.982
local terms energy: -528.527091
where:
bonds (distance) C4'-P energy: -94.205
bonds (distance) P-C4' energy: -101.330
flat angles C4'-P-C4' energy: -107.463
flat angles P-C4'-P energy: -73.971
tors. eta vs tors. theta energy: -151.559
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: 2, replica: 9
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1680.941581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.941581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.904859 (E_RNA)
where:
Base-Base interactions energy: -1151.694
where: short stacking energy: -505.531
Base-Backbone interact. energy: -0.397
local terms energy: -529.814186
where:
bonds (distance) C4'-P energy: -95.596
bonds (distance) P-C4' energy: -98.289
flat angles C4'-P-C4' energy: -102.504
flat angles P-C4'-P energy: -80.841
tors. eta vs tors. theta energy: -152.584
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: 10
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1604.152694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.152694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.438036 (E_RNA)
where:
Base-Base interactions energy: -1076.133
where: short stacking energy: -489.746
Base-Backbone interact. energy: -1.152
local terms energy: -528.152860
where:
bonds (distance) C4'-P energy: -101.345
bonds (distance) P-C4' energy: -85.169
flat angles C4'-P-C4' energy: -105.969
flat angles P-C4'-P energy: -84.673
tors. eta vs tors. theta energy: -150.997
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: 4, replica: 3
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1498.886135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.886135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.093722 (E_RNA)
where:
Base-Base interactions energy: -1020.057
where: short stacking energy: -441.609
Base-Backbone interact. energy: -1.347
local terms energy: -477.690190
where:
bonds (distance) C4'-P energy: -99.852
bonds (distance) P-C4' energy: -80.408
flat angles C4'-P-C4' energy: -104.838
flat angles P-C4'-P energy: -61.359
tors. eta vs tors. theta energy: -131.233
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: 5, replica: 4
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1404.227428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.227428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.429445 (E_RNA)
where:
Base-Base interactions energy: -961.743
where: short stacking energy: -409.389
Base-Backbone interact. energy: 0.813
local terms energy: -444.499476
where:
bonds (distance) C4'-P energy: -90.741
bonds (distance) P-C4' energy: -88.621
flat angles C4'-P-C4' energy: -94.857
flat angles P-C4'-P energy: -50.111
tors. eta vs tors. theta energy: -120.169
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: 5
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -1291.001800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.001800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.318453 (E_RNA)
where:
Base-Base interactions energy: -835.074
where: short stacking energy: -371.913
Base-Backbone interact. energy: -2.093
local terms energy: -455.151499
where:
bonds (distance) C4'-P energy: -95.274
bonds (distance) P-C4' energy: -89.335
flat angles C4'-P-C4' energy: -98.695
flat angles P-C4'-P energy: -57.227
tors. eta vs tors. theta energy: -114.620
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: 6
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -1209.765007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.765007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.804764 (E_RNA)
where:
Base-Base interactions energy: -788.354
where: short stacking energy: -342.155
Base-Backbone interact. energy: -0.374
local terms energy: -423.076706
where:
bonds (distance) C4'-P energy: -94.702
bonds (distance) P-C4' energy: -86.582
flat angles C4'-P-C4' energy: -77.194
flat angles P-C4'-P energy: -60.710
tors. eta vs tors. theta energy: -103.889
Dist. restrs. and SS energy: 2.040 (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: 2
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -1188.574955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.574955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.946069 (E_RNA)
where:
Base-Base interactions energy: -779.232
where: short stacking energy: -341.374
Base-Backbone interact. energy: -1.644
local terms energy: -409.069838
where:
bonds (distance) C4'-P energy: -75.074
bonds (distance) P-C4' energy: -80.420
flat angles C4'-P-C4' energy: -86.625
flat angles P-C4'-P energy: -68.007
tors. eta vs tors. theta energy: -98.944
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: 9, replica: 1
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -1095.623597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.623597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.623364 (E_RNA)
where:
Base-Base interactions energy: -722.618
where: short stacking energy: -311.512
Base-Backbone interact. energy: -0.448
local terms energy: -373.558052
where:
bonds (distance) C4'-P energy: -82.434
bonds (distance) P-C4' energy: -86.826
flat angles C4'-P-C4' energy: -79.405
flat angles P-C4'-P energy: -55.504
tors. eta vs tors. theta energy: -69.389
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: 10, replica: 7
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -1052.574223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.661971 (E_RNA)
where:
Base-Base interactions energy: -664.955
where: short stacking energy: -296.398
Base-Backbone interact. energy: -0.936
local terms energy: -387.771289
where:
bonds (distance) C4'-P energy: -91.135
bonds (distance) P-C4' energy: -89.627
flat angles C4'-P-C4' energy: -80.343
flat angles P-C4'-P energy: -48.408
tors. eta vs tors. theta energy: -78.259
Dist. restrs. and SS energy: 1.088 (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: 8
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1698.610487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.610487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.622590 (E_RNA)
where:
Base-Base interactions energy: -1151.300
where: short stacking energy: -513.484
Base-Backbone interact. energy: 0.685
local terms energy: -549.007680
where:
bonds (distance) C4'-P energy: -106.130
bonds (distance) P-C4' energy: -94.459
flat angles C4'-P-C4' energy: -108.648
flat angles P-C4'-P energy: -82.734
tors. eta vs tors. theta energy: -157.035
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: 2, replica: 9
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1670.052250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.052250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.179674 (E_RNA)
where:
Base-Base interactions energy: -1159.730
where: short stacking energy: -529.042
Base-Backbone interact. energy: -0.696
local terms energy: -510.753460
where:
bonds (distance) C4'-P energy: -87.760
bonds (distance) P-C4' energy: -91.923
flat angles C4'-P-C4' energy: -110.762
flat angles P-C4'-P energy: -62.348
tors. eta vs tors. theta energy: -157.960
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: 3, replica: 10
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1605.198695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.198695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.198746 (E_RNA)
where:
Base-Base interactions energy: -1085.009
where: short stacking energy: -474.650
Base-Backbone interact. energy: 0.036
local terms energy: -522.225872
where:
bonds (distance) C4'-P energy: -95.687
bonds (distance) P-C4' energy: -104.618
flat angles C4'-P-C4' energy: -103.551
flat angles P-C4'-P energy: -69.025
tors. eta vs tors. theta energy: -149.346
Dist. restrs. and SS energy: 2.000 (S_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: 138
Temperature: 1.050000
Total energy: -1488.362680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.362680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.084719 (E_RNA)
where:
Base-Base interactions energy: -998.810
where: short stacking energy: -422.356
Base-Backbone interact. energy: -2.765
local terms energy: -487.509535
where:
bonds (distance) C4'-P energy: -98.192
bonds (distance) P-C4' energy: -97.696
flat angles C4'-P-C4' energy: -89.195
flat angles P-C4'-P energy: -65.980
tors. eta vs tors. theta energy: -136.446
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: 5, replica: 4
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1412.535772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.535772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.308012 (E_RNA)
where:
Base-Base interactions energy: -939.088
where: short stacking energy: -404.566
Base-Backbone interact. energy: -2.487
local terms energy: -472.733277
where:
bonds (distance) C4'-P energy: -83.591
bonds (distance) P-C4' energy: -96.791
flat angles C4'-P-C4' energy: -98.157
flat angles P-C4'-P energy: -70.702
tors. eta vs tors. theta energy: -123.493
Dist. restrs. and SS energy: 1.772 (S_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: 138
Temperature: 1.150000
Total energy: -1293.799559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.799559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.885045 (E_RNA)
where:
Base-Base interactions energy: -861.038
where: short stacking energy: -375.037
Base-Backbone interact. energy: -1.559
local terms energy: -433.288110
where:
bonds (distance) C4'-P energy: -85.220
bonds (distance) P-C4' energy: -80.000
flat angles C4'-P-C4' energy: -90.165
flat angles P-C4'-P energy: -66.011
tors. eta vs tors. theta energy: -111.891
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: 7, replica: 2
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -1236.391927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.391927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.295670 (E_RNA)
where:
Base-Base interactions energy: -828.597
where: short stacking energy: -353.332
Base-Backbone interact. energy: -0.616
local terms energy: -408.082942
where:
bonds (distance) C4'-P energy: -79.562
bonds (distance) P-C4' energy: -92.711
flat angles C4'-P-C4' energy: -91.589
flat angles P-C4'-P energy: -54.232
tors. eta vs tors. theta energy: -89.989
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: 8, replica: 6
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -1224.554216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.554216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.769836 (E_RNA)
where:
Base-Base interactions energy: -829.990
where: short stacking energy: -350.115
Base-Backbone interact. energy: 0.971
local terms energy: -397.750175
where:
bonds (distance) C4'-P energy: -89.394
bonds (distance) P-C4' energy: -70.974
flat angles C4'-P-C4' energy: -77.892
flat angles P-C4'-P energy: -59.996
tors. eta vs tors. theta energy: -99.493
Dist. restrs. and SS energy: 2.216 (S_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: 138
Temperature: 1.300000
Total energy: -1076.791951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.791951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.720219 (E_RNA)
where:
Base-Base interactions energy: -713.465
where: short stacking energy: -313.299
Base-Backbone interact. energy: -0.070
local terms energy: -365.185340
where:
bonds (distance) C4'-P energy: -74.635
bonds (distance) P-C4' energy: -79.584
flat angles C4'-P-C4' energy: -86.236
flat angles P-C4'-P energy: -46.059
tors. eta vs tors. theta energy: -78.672
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: 10, replica: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -1078.121743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.121743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.603419 (E_RNA)
where:
Base-Base interactions energy: -706.140
where: short stacking energy: -293.881
Base-Backbone interact. energy: 0.383
local terms energy: -373.845805
where:
bonds (distance) C4'-P energy: -56.171
bonds (distance) P-C4' energy: -82.649
flat angles C4'-P-C4' energy: -93.520
flat angles P-C4'-P energy: -62.301
tors. eta vs tors. theta energy: -79.204
Dist. restrs. and SS energy: 1.482 (S_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: 139
Temperature: 0.900000
Total energy: -1683.571942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.571942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.535803 (E_RNA)
where:
Base-Base interactions energy: -1155.536
where: short stacking energy: -488.504
Base-Backbone interact. energy: -3.652
local terms energy: -525.348123
where:
bonds (distance) C4'-P energy: -105.659
bonds (distance) P-C4' energy: -85.781
flat angles C4'-P-C4' energy: -116.080
flat angles P-C4'-P energy: -72.386
tors. eta vs tors. theta energy: -145.441
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: 2, replica: 9
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1674.416186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.416186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.544174 (E_RNA)
where:
Base-Base interactions energy: -1135.665
where: short stacking energy: -517.186
Base-Backbone interact. energy: -0.403
local terms energy: -540.476151
where:
bonds (distance) C4'-P energy: -104.108
bonds (distance) P-C4' energy: -91.148
flat angles C4'-P-C4' energy: -108.889
flat angles P-C4'-P energy: -74.898
tors. eta vs tors. theta energy: -161.434
Dist. restrs. and SS energy: 2.128 (S_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: 139
Temperature: 1.000000
Total energy: -1597.694154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.694154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.494865 (E_RNA)
where:
Base-Base interactions energy: -1106.243
where: short stacking energy: -488.619
Base-Backbone interact. energy: 0.006
local terms energy: -492.258031
where:
bonds (distance) C4'-P energy: -89.800
bonds (distance) P-C4' energy: -85.544
flat angles C4'-P-C4' energy: -93.649
flat angles P-C4'-P energy: -70.763
tors. eta vs tors. theta energy: -152.503
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: 4, replica: 4
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1462.391616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.391616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.515529 (E_RNA)
where:
Base-Base interactions energy: -1005.663
where: short stacking energy: -449.346
Base-Backbone interact. energy: -0.234
local terms energy: -457.618158
where:
bonds (distance) C4'-P energy: -83.252
bonds (distance) P-C4' energy: -78.569
flat angles C4'-P-C4' energy: -95.314
flat angles P-C4'-P energy: -75.741
tors. eta vs tors. theta energy: -124.742
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: 5, replica: 3
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1412.510747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.510747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.595732 (E_RNA)
where:
Base-Base interactions energy: -982.446
where: short stacking energy: -415.214
Base-Backbone interact. energy: -1.736
local terms energy: -429.413739
where:
bonds (distance) C4'-P energy: -81.619
bonds (distance) P-C4' energy: -90.052
flat angles C4'-P-C4' energy: -94.902
flat angles P-C4'-P energy: -42.416
tors. eta vs tors. theta energy: -120.425
Dist. restrs. and SS energy: 1.085 (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: 5
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -1290.361398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.361398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.370304 (E_RNA)
where:
Base-Base interactions energy: -851.658
where: short stacking energy: -375.163
Base-Backbone interact. energy: -0.046
local terms energy: -439.666127
where:
bonds (distance) C4'-P energy: -71.626
bonds (distance) P-C4' energy: -80.611
flat angles C4'-P-C4' energy: -100.893
flat angles P-C4'-P energy: -68.852
tors. eta vs tors. theta energy: -117.685
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: 2
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -1242.181138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.181138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.145383 (E_RNA)
where:
Base-Base interactions energy: -839.845
where: short stacking energy: -360.730
Base-Backbone interact. energy: -3.211
local terms energy: -400.089617
where:
bonds (distance) C4'-P energy: -71.653
bonds (distance) P-C4' energy: -82.439
flat angles C4'-P-C4' energy: -94.009
flat angles P-C4'-P energy: -47.402
tors. eta vs tors. theta energy: -104.587
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: 8, replica: 6
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -1227.731314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.731314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.414800 (E_RNA)
where:
Base-Base interactions energy: -836.105
where: short stacking energy: -367.709
Base-Backbone interact. energy: 1.632
local terms energy: -393.942357
where:
bonds (distance) C4'-P energy: -74.880
bonds (distance) P-C4' energy: -77.322
flat angles C4'-P-C4' energy: -86.470
flat angles P-C4'-P energy: -53.803
tors. eta vs tors. theta energy: -101.467
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: 9, replica: 1
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -1091.096854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.096854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.242757 (E_RNA)
where:
Base-Base interactions energy: -742.755
where: short stacking energy: -323.020
Base-Backbone interact. energy: 0.650
local terms energy: -350.137855
where:
bonds (distance) C4'-P energy: -67.288
bonds (distance) P-C4' energy: -78.136
flat angles C4'-P-C4' energy: -90.125
flat angles P-C4'-P energy: -38.743
tors. eta vs tors. theta energy: -75.847
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: 10, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -1068.603987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.603987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.818963 (E_RNA)
where:
Base-Base interactions energy: -695.351
where: short stacking energy: -301.647
Base-Backbone interact. energy: -1.253
local terms energy: -373.215068
where:
bonds (distance) C4'-P energy: -57.990
bonds (distance) P-C4' energy: -88.297
flat angles C4'-P-C4' energy: -82.179
flat angles P-C4'-P energy: -62.490
tors. eta vs tors. theta energy: -82.259
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: 1, replica: 9
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1681.597730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.597730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.805179 (E_RNA)
where:
Base-Base interactions energy: -1166.245
where: short stacking energy: -517.934
Base-Backbone interact. energy: -2.092
local terms energy: -514.468001
where:
bonds (distance) C4'-P energy: -86.556
bonds (distance) P-C4' energy: -96.396
flat angles C4'-P-C4' energy: -108.745
flat angles P-C4'-P energy: -70.615
tors. eta vs tors. theta energy: -152.156
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: 140
Temperature: 0.950000
Total energy: -1654.419344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.419344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.308205 (E_RNA)
where:
Base-Base interactions energy: -1140.327
where: short stacking energy: -500.476
Base-Backbone interact. energy: 1.651
local terms energy: -516.631942
where:
bonds (distance) C4'-P energy: -96.168
bonds (distance) P-C4' energy: -89.051
flat angles C4'-P-C4' energy: -103.395
flat angles P-C4'-P energy: -75.758
tors. eta vs tors. theta energy: -152.261
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: 3, replica: 10
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1589.563119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.563119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.395783 (E_RNA)
where:
Base-Base interactions energy: -1076.096
where: short stacking energy: -494.406
Base-Backbone interact. energy: 0.824
local terms energy: -515.122969
where:
bonds (distance) C4'-P energy: -95.800
bonds (distance) P-C4' energy: -84.028
flat angles C4'-P-C4' energy: -106.819
flat angles P-C4'-P energy: -74.399
tors. eta vs tors. theta energy: -154.078
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: 4, replica: 4
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1470.171854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.171854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.729966 (E_RNA)
where:
Base-Base interactions energy: -988.843
where: short stacking energy: -424.981
Base-Backbone interact. energy: -1.643
local terms energy: -481.243886
where:
bonds (distance) C4'-P energy: -84.746
bonds (distance) P-C4' energy: -94.215
flat angles C4'-P-C4' energy: -106.329
flat angles P-C4'-P energy: -68.788
tors. eta vs tors. theta energy: -127.166
Dist. restrs. and SS energy: 1.558 (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: 5
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1319.435422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.435422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.022742 (E_RNA)
where:
Base-Base interactions energy: -889.070
where: short stacking energy: -399.299
Base-Backbone interact. energy: -1.991
local terms energy: -428.962224
where:
bonds (distance) C4'-P energy: -93.441
bonds (distance) P-C4' energy: -80.705
flat angles C4'-P-C4' energy: -96.204
flat angles P-C4'-P energy: -45.761
tors. eta vs tors. theta energy: -112.851
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: 3
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -1346.345158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.345158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.759323 (E_RNA)
where:
Base-Base interactions energy: -898.166
where: short stacking energy: -373.619
Base-Backbone interact. energy: -1.853
local terms energy: -447.740474
where:
bonds (distance) C4'-P energy: -76.999
bonds (distance) P-C4' energy: -93.324
flat angles C4'-P-C4' energy: -99.321
flat angles P-C4'-P energy: -54.805
tors. eta vs tors. theta energy: -123.291
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: 2
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -1273.875350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.875350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.724985 (E_RNA)
where:
Base-Base interactions energy: -847.339
where: short stacking energy: -360.618
Base-Backbone interact. energy: -0.356
local terms energy: -428.030866
where:
bonds (distance) C4'-P energy: -89.616
bonds (distance) P-C4' energy: -87.358
flat angles C4'-P-C4' energy: -96.200
flat angles P-C4'-P energy: -49.712
tors. eta vs tors. theta energy: -105.144
Dist. restrs. and SS energy: 1.850 (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: 6
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -1223.584634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.584634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.894306 (E_RNA)
where:
Base-Base interactions energy: -826.489
where: short stacking energy: -344.690
Base-Backbone interact. energy: -0.380
local terms energy: -398.025436
where:
bonds (distance) C4'-P energy: -76.059
bonds (distance) P-C4' energy: -72.808
flat angles C4'-P-C4' energy: -86.982
flat angles P-C4'-P energy: -58.873
tors. eta vs tors. theta energy: -103.303
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: 9, replica: 1
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -1103.279839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.279839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.753015 (E_RNA)
where:
Base-Base interactions energy: -719.696
where: short stacking energy: -337.292
Base-Backbone interact. energy: -0.836
local terms energy: -384.221670
where:
bonds (distance) C4'-P energy: -73.305
bonds (distance) P-C4' energy: -72.319
flat angles C4'-P-C4' energy: -83.198
flat angles P-C4'-P energy: -64.351
tors. eta vs tors. theta energy: -91.049
Dist. restrs. and SS energy: 1.473 (S_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: 140
Temperature: 1.350000
Total energy: -1055.921146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.921146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.725005 (E_RNA)
where:
Base-Base interactions energy: -654.256
where: short stacking energy: -289.696
Base-Backbone interact. energy: -0.825
local terms energy: -402.643846
where:
bonds (distance) C4'-P energy: -79.434
bonds (distance) P-C4' energy: -85.954
flat angles C4'-P-C4' energy: -94.642
flat angles P-C4'-P energy: -53.375
tors. eta vs tors. theta energy: -89.239
Dist. restrs. and SS energy: 1.804 (S_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: 141
Temperature: 0.900000
Total energy: -1708.350440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.350440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.159271 (E_RNA)
where:
Base-Base interactions energy: -1173.172
where: short stacking energy: -519.390
Base-Backbone interact. energy: 1.202
local terms energy: -537.189655
where:
bonds (distance) C4'-P energy: -99.627
bonds (distance) P-C4' energy: -91.320
flat angles C4'-P-C4' energy: -108.086
flat angles P-C4'-P energy: -71.806
tors. eta vs tors. theta energy: -166.350
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: 2, replica: 8
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1642.770676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.770676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.480902 (E_RNA)
where:
Base-Base interactions energy: -1126.258
where: short stacking energy: -492.650
Base-Backbone interact. energy: -1.692
local terms energy: -516.531362
where:
bonds (distance) C4'-P energy: -103.178
bonds (distance) P-C4' energy: -88.072
flat angles C4'-P-C4' energy: -100.184
flat angles P-C4'-P energy: -71.220
tors. eta vs tors. theta energy: -153.877
Dist. restrs. and SS energy: 1.710 (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: 141
Temperature: 1.000000
Total energy: -1605.324317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.324317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.773275 (E_RNA)
where:
Base-Base interactions energy: -1075.964
where: short stacking energy: -468.135
Base-Backbone interact. energy: -1.420
local terms energy: -529.388971
where:
bonds (distance) C4'-P energy: -94.839
bonds (distance) P-C4' energy: -106.210
flat angles C4'-P-C4' energy: -115.371
flat angles P-C4'-P energy: -73.577
tors. eta vs tors. theta energy: -139.392
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: 4
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1459.238157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.238157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.643559 (E_RNA)
where:
Base-Base interactions energy: -1008.999
where: short stacking energy: -435.219
Base-Backbone interact. energy: -0.090
local terms energy: -450.554968
where:
bonds (distance) C4'-P energy: -81.552
bonds (distance) P-C4' energy: -76.818
flat angles C4'-P-C4' energy: -101.705
flat angles P-C4'-P energy: -61.732
tors. eta vs tors. theta energy: -128.747
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: 5, replica: 5
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1374.249508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.249508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.228205 (E_RNA)
where:
Base-Base interactions energy: -920.824
where: short stacking energy: -399.409
Base-Backbone interact. energy: -0.506
local terms energy: -453.897743
where:
bonds (distance) C4'-P energy: -87.203
bonds (distance) P-C4' energy: -95.382
flat angles C4'-P-C4' energy: -99.435
flat angles P-C4'-P energy: -59.501
tors. eta vs tors. theta energy: -112.377
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: 141
Temperature: 1.150000
Total energy: -1390.637187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.637187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.974551 (E_RNA)
where:
Base-Base interactions energy: -943.115
where: short stacking energy: -407.042
Base-Backbone interact. energy: -1.063
local terms energy: -448.796615
where:
bonds (distance) C4'-P energy: -76.953
bonds (distance) P-C4' energy: -85.910
flat angles C4'-P-C4' energy: -109.347
flat angles P-C4'-P energy: -59.045
tors. eta vs tors. theta energy: -117.542
Dist. restrs. and SS energy: 2.337 (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: 2
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -1190.200526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.200526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.698354 (E_RNA)
where:
Base-Base interactions energy: -809.991
where: short stacking energy: -365.269
Base-Backbone interact. energy: 3.909
local terms energy: -386.616750
where:
bonds (distance) C4'-P energy: -66.518
bonds (distance) P-C4' energy: -73.301
flat angles C4'-P-C4' energy: -80.849
flat angles P-C4'-P energy: -69.566
tors. eta vs tors. theta energy: -96.384
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: 6
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -1194.366250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.366250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.150309 (E_RNA)
where:
Base-Base interactions energy: -792.006
where: short stacking energy: -338.368
Base-Backbone interact. energy: -0.811
local terms energy: -403.332785
where:
bonds (distance) C4'-P energy: -82.808
bonds (distance) P-C4' energy: -81.737
flat angles C4'-P-C4' energy: -83.860
flat angles P-C4'-P energy: -60.159
tors. eta vs tors. theta energy: -94.768
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: 9, replica: 1
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -1096.000395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.000395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.531981 (E_RNA)
where:
Base-Base interactions energy: -698.144
where: short stacking energy: -297.205
Base-Backbone interact. energy: 0.182
local terms energy: -400.569368
where:
bonds (distance) C4'-P energy: -81.730
bonds (distance) P-C4' energy: -81.566
flat angles C4'-P-C4' energy: -89.387
flat angles P-C4'-P energy: -57.579
tors. eta vs tors. theta energy: -90.308
Dist. restrs. and SS energy: 2.532 (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: 7
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -1032.693178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.693178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.116862 (E_RNA)
where:
Base-Base interactions energy: -685.663
where: short stacking energy: -279.651
Base-Backbone interact. energy: -0.638
local terms energy: -347.816536
where:
bonds (distance) C4'-P energy: -75.834
bonds (distance) P-C4' energy: -89.220
flat angles C4'-P-C4' energy: -66.411
flat angles P-C4'-P energy: -41.076
tors. eta vs tors. theta energy: -75.276
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: 1, replica: 9
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1727.142413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1727.142413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1729.098539 (E_RNA)
where:
Base-Base interactions energy: -1168.693
where: short stacking energy: -522.680
Base-Backbone interact. energy: -1.696
local terms energy: -558.709239
where:
bonds (distance) C4'-P energy: -97.134
bonds (distance) P-C4' energy: -98.667
flat angles C4'-P-C4' energy: -110.607
flat angles P-C4'-P energy: -82.153
tors. eta vs tors. theta energy: -170.147
Dist. restrs. and SS energy: 1.956 (S_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: 142
Temperature: 0.950000
Total energy: -1644.606965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.606965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.313088 (E_RNA)
where:
Base-Base interactions energy: -1120.232
where: short stacking energy: -483.141
Base-Backbone interact. energy: -2.916
local terms energy: -523.165017
where:
bonds (distance) C4'-P energy: -92.242
bonds (distance) P-C4' energy: -102.195
flat angles C4'-P-C4' energy: -106.634
flat angles P-C4'-P energy: -71.514
tors. eta vs tors. theta energy: -150.579
Dist. restrs. and SS energy: 1.706 (S_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: 142
Temperature: 1.000000
Total energy: -1627.690638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.690638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.736583 (E_RNA)
where:
Base-Base interactions energy: -1101.742
where: short stacking energy: -496.795
Base-Backbone interact. energy: -1.383
local terms energy: -525.611670
where:
bonds (distance) C4'-P energy: -92.553
bonds (distance) P-C4' energy: -89.850
flat angles C4'-P-C4' energy: -116.362
flat angles P-C4'-P energy: -75.310
tors. eta vs tors. theta energy: -151.537
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: 4, replica: 4
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1435.903088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.903088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.651348 (E_RNA)
where:
Base-Base interactions energy: -970.535
where: short stacking energy: -405.830
Base-Backbone interact. energy: -1.225
local terms energy: -465.891118
where:
bonds (distance) C4'-P energy: -75.072
bonds (distance) P-C4' energy: -88.057
flat angles C4'-P-C4' energy: -111.975
flat angles P-C4'-P energy: -68.753
tors. eta vs tors. theta energy: -122.034
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: 5, replica: 5
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1389.305359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.305359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.097424 (E_RNA)
where:
Base-Base interactions energy: -941.507
where: short stacking energy: -399.421
Base-Backbone interact. energy: -0.496
local terms energy: -448.095034
where:
bonds (distance) C4'-P energy: -76.048
bonds (distance) P-C4' energy: -94.202
flat angles C4'-P-C4' energy: -104.167
flat angles P-C4'-P energy: -62.283
tors. eta vs tors. theta energy: -111.395
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: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -1319.206485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.206485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.954506 (E_RNA)
where:
Base-Base interactions energy: -888.742
where: short stacking energy: -384.657
Base-Backbone interact. energy: -2.300
local terms energy: -428.913301
where:
bonds (distance) C4'-P energy: -84.418
bonds (distance) P-C4' energy: -82.914
flat angles C4'-P-C4' energy: -98.684
flat angles P-C4'-P energy: -58.739
tors. eta vs tors. theta energy: -104.158
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: 7, replica: 6
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -1245.069344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.069344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.947434 (E_RNA)
where:
Base-Base interactions energy: -836.724
where: short stacking energy: -347.461
Base-Backbone interact. energy: -1.035
local terms energy: -408.187830
where:
bonds (distance) C4'-P energy: -76.578
bonds (distance) P-C4' energy: -83.326
flat angles C4'-P-C4' energy: -95.949
flat angles P-C4'-P energy: -58.150
tors. eta vs tors. theta energy: -94.184
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: 8, replica: 2
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -1160.557046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.557046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.715395 (E_RNA)
where:
Base-Base interactions energy: -764.634
where: short stacking energy: -315.564
Base-Backbone interact. energy: -0.762
local terms energy: -396.319065
where:
bonds (distance) C4'-P energy: -75.279
bonds (distance) P-C4' energy: -88.867
flat angles C4'-P-C4' energy: -72.620
flat angles P-C4'-P energy: -70.874
tors. eta vs tors. theta energy: -88.679
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: 1
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -1081.715109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.715109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.301454 (E_RNA)
where:
Base-Base interactions energy: -742.780
where: short stacking energy: -313.520
Base-Backbone interact. energy: -0.800
local terms energy: -339.722211
where:
bonds (distance) C4'-P energy: -64.353
bonds (distance) P-C4' energy: -74.076
flat angles C4'-P-C4' energy: -87.736
flat angles P-C4'-P energy: -32.424
tors. eta vs tors. theta energy: -81.134
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: 7
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -1019.228863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.228863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.638043 (E_RNA)
where:
Base-Base interactions energy: -673.924
where: short stacking energy: -268.810
Base-Backbone interact. energy: -2.011
local terms energy: -344.702706
where:
bonds (distance) C4'-P energy: -72.544
bonds (distance) P-C4' energy: -77.934
flat angles C4'-P-C4' energy: -82.339
flat angles P-C4'-P energy: -43.139
tors. eta vs tors. theta energy: -68.747
Dist. restrs. and SS energy: 1.409 (S_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: 143
Temperature: 0.900000
Total energy: -1738.902496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.902496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.631524 (E_RNA)
where:
Base-Base interactions energy: -1196.355
where: short stacking energy: -520.202
Base-Backbone interact. energy: -2.265
local terms energy: -541.011658
where:
bonds (distance) C4'-P energy: -96.829
bonds (distance) P-C4' energy: -93.963
flat angles C4'-P-C4' energy: -112.659
flat angles P-C4'-P energy: -72.404
tors. eta vs tors. theta energy: -165.157
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: 8
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1669.985876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.985876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.882151 (E_RNA)
where:
Base-Base interactions energy: -1156.935
where: short stacking energy: -505.914
Base-Backbone interact. energy: -1.173
local terms energy: -512.773917
where:
bonds (distance) C4'-P energy: -85.723
bonds (distance) P-C4' energy: -97.035
flat angles C4'-P-C4' energy: -103.394
flat angles P-C4'-P energy: -73.591
tors. eta vs tors. theta energy: -153.032
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: 3, replica: 10
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1619.042112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.042112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.839067 (E_RNA)
where:
Base-Base interactions energy: -1109.317
where: short stacking energy: -475.651
Base-Backbone interact. energy: -0.044
local terms energy: -510.478601
where:
bonds (distance) C4'-P energy: -94.652
bonds (distance) P-C4' energy: -97.719
flat angles C4'-P-C4' energy: -106.543
flat angles P-C4'-P energy: -70.678
tors. eta vs tors. theta energy: -140.886
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: 4, replica: 4
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1422.117187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.117187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.599751 (E_RNA)
where:
Base-Base interactions energy: -954.120
where: short stacking energy: -406.173
Base-Backbone interact. energy: -3.675
local terms energy: -465.805026
where:
bonds (distance) C4'-P energy: -89.919
bonds (distance) P-C4' energy: -102.799
flat angles C4'-P-C4' energy: -94.407
flat angles P-C4'-P energy: -61.704
tors. eta vs tors. theta energy: -116.977
Dist. restrs. and SS energy: 1.483 (S_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: 143
Temperature: 1.100000
Total energy: -1354.980115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.980115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.852500 (E_RNA)
where:
Base-Base interactions energy: -895.514
where: short stacking energy: -387.880
Base-Backbone interact. energy: 2.611
local terms energy: -462.949190
where:
bonds (distance) C4'-P energy: -72.740
bonds (distance) P-C4' energy: -99.850
flat angles C4'-P-C4' energy: -101.472
flat angles P-C4'-P energy: -64.930
tors. eta vs tors. theta energy: -123.957
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: 6, replica: 3
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -1323.117220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.117220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.791456 (E_RNA)
where:
Base-Base interactions energy: -891.919
where: short stacking energy: -374.152
Base-Backbone interact. energy: 1.930
local terms energy: -433.802112
where:
bonds (distance) C4'-P energy: -87.937
bonds (distance) P-C4' energy: -83.060
flat angles C4'-P-C4' energy: -97.646
flat angles P-C4'-P energy: -67.990
tors. eta vs tors. theta energy: -97.169
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: 7, replica: 6
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -1252.375471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.375471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.299226 (E_RNA)
where:
Base-Base interactions energy: -832.299
where: short stacking energy: -332.470
Base-Backbone interact. energy: -3.224
local terms energy: -417.775492
where:
bonds (distance) C4'-P energy: -80.703
bonds (distance) P-C4' energy: -87.593
flat angles C4'-P-C4' energy: -86.701
flat angles P-C4'-P energy: -69.905
tors. eta vs tors. theta energy: -92.872
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: 8, replica: 2
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -1184.918555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.918555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.677932 (E_RNA)
where:
Base-Base interactions energy: -796.377
where: short stacking energy: -331.411
Base-Backbone interact. energy: 2.926
local terms energy: -393.227153
where:
bonds (distance) C4'-P energy: -61.268
bonds (distance) P-C4' energy: -79.670
flat angles C4'-P-C4' energy: -96.383
flat angles P-C4'-P energy: -66.223
tors. eta vs tors. theta energy: -89.683
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: 9, replica: 1
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -1082.969358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.969358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.985222 (E_RNA)
where:
Base-Base interactions energy: -718.778
where: short stacking energy: -298.645
Base-Backbone interact. energy: -2.440
local terms energy: -365.766746
where:
bonds (distance) C4'-P energy: -75.850
bonds (distance) P-C4' energy: -83.075
flat angles C4'-P-C4' energy: -78.261
flat angles P-C4'-P energy: -56.910
tors. eta vs tors. theta energy: -71.670
Dist. restrs. and SS energy: 4.016 (S_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: 143
Temperature: 1.350000
Total energy: -1037.261267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.261267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.216998 (E_RNA)
where:
Base-Base interactions energy: -687.077
where: short stacking energy: -315.814
Base-Backbone interact. energy: -1.161
local terms energy: -349.978948
where:
bonds (distance) C4'-P energy: -71.683
bonds (distance) P-C4' energy: -71.123
flat angles C4'-P-C4' energy: -87.550
flat angles P-C4'-P energy: -57.803
tors. eta vs tors. theta energy: -61.819
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: 9
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1734.215336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.215336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.263096 (E_RNA)
where:
Base-Base interactions energy: -1188.432
where: short stacking energy: -528.795
Base-Backbone interact. energy: 0.085
local terms energy: -546.915399
where:
bonds (distance) C4'-P energy: -98.862
bonds (distance) P-C4' energy: -88.050
flat angles C4'-P-C4' energy: -110.431
flat angles P-C4'-P energy: -80.071
tors. eta vs tors. theta energy: -169.502
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: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1684.052172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.052172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.830504 (E_RNA)
where:
Base-Base interactions energy: -1181.158
where: short stacking energy: -484.327
Base-Backbone interact. energy: -0.727
local terms energy: -502.945606
where:
bonds (distance) C4'-P energy: -91.948
bonds (distance) P-C4' energy: -86.905
flat angles C4'-P-C4' energy: -103.116
flat angles P-C4'-P energy: -73.384
tors. eta vs tors. theta energy: -147.593
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: 3, replica: 10
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1607.208099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.208099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.907080 (E_RNA)
where:
Base-Base interactions energy: -1106.829
where: short stacking energy: -486.398
Base-Backbone interact. energy: -0.509
local terms energy: -500.569390
where:
bonds (distance) C4'-P energy: -88.700
bonds (distance) P-C4' energy: -96.617
flat angles C4'-P-C4' energy: -105.060
flat angles P-C4'-P energy: -64.346
tors. eta vs tors. theta energy: -145.846
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: 4
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1458.299235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.299235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.436419 (E_RNA)
where:
Base-Base interactions energy: -985.886
where: short stacking energy: -427.738
Base-Backbone interact. energy: -0.305
local terms energy: -474.244718
where:
bonds (distance) C4'-P energy: -95.438
bonds (distance) P-C4' energy: -94.179
flat angles C4'-P-C4' energy: -97.731
flat angles P-C4'-P energy: -62.752
tors. eta vs tors. theta energy: -124.145
Dist. restrs. and SS energy: 2.137 (S_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: 144
Temperature: 1.100000
Total energy: -1354.009999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.009999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.522135 (E_RNA)
where:
Base-Base interactions energy: -924.040
where: short stacking energy: -405.822
Base-Backbone interact. energy: -0.772
local terms energy: -430.709864
where:
bonds (distance) C4'-P energy: -69.040
bonds (distance) P-C4' energy: -82.185
flat angles C4'-P-C4' energy: -95.147
flat angles P-C4'-P energy: -75.738
tors. eta vs tors. theta energy: -108.600
Dist. restrs. and SS energy: 1.512 (S_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: 144
Temperature: 1.150000
Total energy: -1324.004796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.004796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.630971 (E_RNA)
where:
Base-Base interactions energy: -888.521
where: short stacking energy: -368.059
Base-Backbone interact. energy: 0.570
local terms energy: -436.680157
where:
bonds (distance) C4'-P energy: -88.840
bonds (distance) P-C4' energy: -89.123
flat angles C4'-P-C4' energy: -94.431
flat angles P-C4'-P energy: -58.675
tors. eta vs tors. theta energy: -105.611
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: 6
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -1251.943509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.943509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.621249 (E_RNA)
where:
Base-Base interactions energy: -807.405
where: short stacking energy: -349.520
Base-Backbone interact. energy: -1.187
local terms energy: -445.028836
where:
bonds (distance) C4'-P energy: -92.345
bonds (distance) P-C4' energy: -91.113
flat angles C4'-P-C4' energy: -92.409
flat angles P-C4'-P energy: -64.595
tors. eta vs tors. theta energy: -104.567
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: 8, replica: 2
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -1225.749361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.749361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.155365 (E_RNA)
where:
Base-Base interactions energy: -828.185
where: short stacking energy: -364.746
Base-Backbone interact. energy: -1.118
local terms energy: -397.851852
where:
bonds (distance) C4'-P energy: -68.711
bonds (distance) P-C4' energy: -83.185
flat angles C4'-P-C4' energy: -95.339
flat angles P-C4'-P energy: -46.055
tors. eta vs tors. theta energy: -104.561
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: 9, replica: 1
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -1090.227324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.227324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.213372 (E_RNA)
where:
Base-Base interactions energy: -710.564
where: short stacking energy: -315.072
Base-Backbone interact. energy: -1.220
local terms energy: -379.428949
where:
bonds (distance) C4'-P energy: -86.879
bonds (distance) P-C4' energy: -73.715
flat angles C4'-P-C4' energy: -78.719
flat angles P-C4'-P energy: -56.240
tors. eta vs tors. theta energy: -83.876
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: 7
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -1049.723209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.723209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.859082 (E_RNA)
where:
Base-Base interactions energy: -705.003
where: short stacking energy: -298.949
Base-Backbone interact. energy: -1.816
local terms energy: -344.040857
where:
bonds (distance) C4'-P energy: -73.090
bonds (distance) P-C4' energy: -82.761
flat angles C4'-P-C4' energy: -72.331
flat angles P-C4'-P energy: -44.581
tors. eta vs tors. theta energy: -71.278
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: 1, replica: 9
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1730.768008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1730.768008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1732.043172 (E_RNA)
where:
Base-Base interactions energy: -1178.684
where: short stacking energy: -512.505
Base-Backbone interact. energy: 0.517
local terms energy: -553.876784
where:
bonds (distance) C4'-P energy: -99.795
bonds (distance) P-C4' energy: -89.891
flat angles C4'-P-C4' energy: -117.183
flat angles P-C4'-P energy: -83.015
tors. eta vs tors. theta energy: -163.993
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: 2, replica: 10
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1622.444115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.444115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.989093 (E_RNA)
where:
Base-Base interactions energy: -1108.576
where: short stacking energy: -480.015
Base-Backbone interact. energy: -0.700
local terms energy: -513.712493
where:
bonds (distance) C4'-P energy: -90.715
bonds (distance) P-C4' energy: -102.498
flat angles C4'-P-C4' energy: -104.687
flat angles P-C4'-P energy: -72.092
tors. eta vs tors. theta energy: -143.721
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: 8
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1636.825641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.825641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.367647 (E_RNA)
where:
Base-Base interactions energy: -1108.783
where: short stacking energy: -477.807
Base-Backbone interact. energy: -2.969
local terms energy: -526.615537
where:
bonds (distance) C4'-P energy: -92.649
bonds (distance) P-C4' energy: -101.919
flat angles C4'-P-C4' energy: -113.348
flat angles P-C4'-P energy: -66.989
tors. eta vs tors. theta energy: -151.711
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: 4, replica: 4
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1417.617013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.617013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.149572 (E_RNA)
where:
Base-Base interactions energy: -965.238
where: short stacking energy: -407.476
Base-Backbone interact. energy: 0.353
local terms energy: -454.265307
where:
bonds (distance) C4'-P energy: -93.881
bonds (distance) P-C4' energy: -87.145
flat angles C4'-P-C4' energy: -92.998
flat angles P-C4'-P energy: -57.156
tors. eta vs tors. theta energy: -123.086
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: 5, replica: 5
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1332.317218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.317218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.896450 (E_RNA)
where:
Base-Base interactions energy: -914.193
where: short stacking energy: -400.549
Base-Backbone interact. energy: -0.572
local terms energy: -418.131427
where:
bonds (distance) C4'-P energy: -75.599
bonds (distance) P-C4' energy: -85.628
flat angles C4'-P-C4' energy: -86.839
flat angles P-C4'-P energy: -63.680
tors. eta vs tors. theta energy: -106.385
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: 3
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -1322.843278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.843278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.938008 (E_RNA)
where:
Base-Base interactions energy: -875.141
where: short stacking energy: -365.989
Base-Backbone interact. energy: -0.727
local terms energy: -449.069390
where:
bonds (distance) C4'-P energy: -90.973
bonds (distance) P-C4' energy: -82.374
flat angles C4'-P-C4' energy: -92.981
flat angles P-C4'-P energy: -70.039
tors. eta vs tors. theta energy: -112.703
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: 7, replica: 6
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -1254.686220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.686220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.632194 (E_RNA)
where:
Base-Base interactions energy: -870.485
where: short stacking energy: -367.939
Base-Backbone interact. energy: 1.086
local terms energy: -386.233055
where:
bonds (distance) C4'-P energy: -86.401
bonds (distance) P-C4' energy: -66.278
flat angles C4'-P-C4' energy: -86.703
flat angles P-C4'-P energy: -51.959
tors. eta vs tors. theta energy: -94.892
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: 8, replica: 2
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -1187.838657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.838657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.936556 (E_RNA)
where:
Base-Base interactions energy: -814.070
where: short stacking energy: -340.876
Base-Backbone interact. energy: -0.480
local terms energy: -374.386587
where:
bonds (distance) C4'-P energy: -70.769
bonds (distance) P-C4' energy: -83.313
flat angles C4'-P-C4' energy: -81.652
flat angles P-C4'-P energy: -53.853
tors. eta vs tors. theta energy: -84.799
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: 9, replica: 1
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -1078.964413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.964413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.943851 (E_RNA)
where:
Base-Base interactions energy: -708.796
where: short stacking energy: -312.768
Base-Backbone interact. energy: -1.969
local terms energy: -370.178877
where:
bonds (distance) C4'-P energy: -71.750
bonds (distance) P-C4' energy: -85.573
flat angles C4'-P-C4' energy: -80.290
flat angles P-C4'-P energy: -51.706
tors. eta vs tors. theta energy: -80.861
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: 10, replica: 7
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -1044.596566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.596566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.441824 (E_RNA)
where:
Base-Base interactions energy: -685.878
where: short stacking energy: -286.884
Base-Backbone interact. energy: 0.085
local terms energy: -359.648909
where:
bonds (distance) C4'-P energy: -76.675
bonds (distance) P-C4' energy: -102.919
flat angles C4'-P-C4' energy: -70.957
flat angles P-C4'-P energy: -34.400
tors. eta vs tors. theta energy: -74.698
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: 1, replica: 9
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1712.015537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.015537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.075135 (E_RNA)
where:
Base-Base interactions energy: -1172.214
where: short stacking energy: -525.333
Base-Backbone interact. energy: -1.141
local terms energy: -539.720694
where:
bonds (distance) C4'-P energy: -98.098
bonds (distance) P-C4' energy: -87.951
flat angles C4'-P-C4' energy: -107.240
flat angles P-C4'-P energy: -77.388
tors. eta vs tors. theta energy: -169.043
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: 10
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1596.941030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.941030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.331991 (E_RNA)
where:
Base-Base interactions energy: -1076.238
where: short stacking energy: -459.652
Base-Backbone interact. energy: -1.457
local terms energy: -519.636999
where:
bonds (distance) C4'-P energy: -89.944
bonds (distance) P-C4' energy: -84.033
flat angles C4'-P-C4' energy: -118.496
flat angles P-C4'-P energy: -77.985
tors. eta vs tors. theta energy: -149.179
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: 3, replica: 8
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1639.488655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.488655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.350522 (E_RNA)
where:
Base-Base interactions energy: -1116.115
where: short stacking energy: -495.640
Base-Backbone interact. energy: -1.205
local terms energy: -523.030322
where:
bonds (distance) C4'-P energy: -92.652
bonds (distance) P-C4' energy: -89.041
flat angles C4'-P-C4' energy: -107.320
flat angles P-C4'-P energy: -75.850
tors. eta vs tors. theta energy: -158.167
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: 4, replica: 4
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1445.048884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.048884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.176581 (E_RNA)
where:
Base-Base interactions energy: -967.287
where: short stacking energy: -410.719
Base-Backbone interact. energy: 0.076
local terms energy: -479.965477
where:
bonds (distance) C4'-P energy: -89.797
bonds (distance) P-C4' energy: -92.596
flat angles C4'-P-C4' energy: -97.707
flat angles P-C4'-P energy: -73.556
tors. eta vs tors. theta energy: -126.309
Dist. restrs. and SS energy: 2.128 (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: 5
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1335.997777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.997777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.636089 (E_RNA)
where:
Base-Base interactions energy: -877.434
where: short stacking energy: -377.928
Base-Backbone interact. energy: -1.049
local terms energy: -458.153114
where:
bonds (distance) C4'-P energy: -81.086
bonds (distance) P-C4' energy: -93.982
flat angles C4'-P-C4' energy: -103.541
flat angles P-C4'-P energy: -69.737
tors. eta vs tors. theta energy: -109.807
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: 3
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1316.238423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.238423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.652806 (E_RNA)
where:
Base-Base interactions energy: -875.787
where: short stacking energy: -376.347
Base-Backbone interact. energy: -2.921
local terms energy: -438.944253
where:
bonds (distance) C4'-P energy: -78.513
bonds (distance) P-C4' energy: -87.017
flat angles C4'-P-C4' energy: -87.352
flat angles P-C4'-P energy: -73.175
tors. eta vs tors. theta energy: -112.889
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: 2
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -1254.162787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.162787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.260891 (E_RNA)
where:
Base-Base interactions energy: -841.494
where: short stacking energy: -367.246
Base-Backbone interact. energy: -1.490
local terms energy: -412.277093
where:
bonds (distance) C4'-P energy: -80.233
bonds (distance) P-C4' energy: -87.680
flat angles C4'-P-C4' energy: -91.376
flat angles P-C4'-P energy: -61.968
tors. eta vs tors. theta energy: -91.020
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: 8, replica: 6
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -1215.911502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.911502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.523222 (E_RNA)
where:
Base-Base interactions energy: -811.459
where: short stacking energy: -336.818
Base-Backbone interact. energy: 0.549
local terms energy: -406.613134
where:
bonds (distance) C4'-P energy: -76.647
bonds (distance) P-C4' energy: -80.857
flat angles C4'-P-C4' energy: -90.022
flat angles P-C4'-P energy: -63.910
tors. eta vs tors. theta energy: -95.178
Dist. restrs. and SS energy: 1.612 (S_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: -1078.407524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.407524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.014006 (E_RNA)
where:
Base-Base interactions energy: -696.448
where: short stacking energy: -312.870
Base-Backbone interact. energy: 1.408
local terms energy: -385.974517
where:
bonds (distance) C4'-P energy: -86.174
bonds (distance) P-C4' energy: -85.126
flat angles C4'-P-C4' energy: -89.624
flat angles P-C4'-P energy: -42.763
tors. eta vs tors. theta energy: -82.286
Dist. restrs. and SS energy: 2.606 (S_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: 146
Temperature: 1.350000
Total energy: -1042.305991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.305991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.975369 (E_RNA)
where:
Base-Base interactions energy: -651.482
where: short stacking energy: -287.329
Base-Backbone interact. energy: -1.286
local terms energy: -391.208171
where:
bonds (distance) C4'-P energy: -71.623
bonds (distance) P-C4' energy: -96.300
flat angles C4'-P-C4' energy: -83.953
flat angles P-C4'-P energy: -55.522
tors. eta vs tors. theta energy: -83.810
Dist. restrs. and SS energy: 1.669 (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: 9
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1726.524959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.524959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.095279 (E_RNA)
where:
Base-Base interactions energy: -1178.850
where: short stacking energy: -518.792
Base-Backbone interact. energy: -0.106
local terms energy: -549.139198
where:
bonds (distance) C4'-P energy: -104.283
bonds (distance) P-C4' energy: -103.919
flat angles C4'-P-C4' energy: -110.429
flat angles P-C4'-P energy: -69.258
tors. eta vs tors. theta energy: -161.251
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: 2, replica: 10
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1635.967083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.967083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.420361 (E_RNA)
where:
Base-Base interactions energy: -1114.128
where: short stacking energy: -470.616
Base-Backbone interact. energy: -2.005
local terms energy: -521.287251
where:
bonds (distance) C4'-P energy: -93.714
bonds (distance) P-C4' energy: -109.115
flat angles C4'-P-C4' energy: -111.383
flat angles P-C4'-P energy: -64.831
tors. eta vs tors. theta energy: -142.244
Dist. restrs. and SS energy: 1.453 (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: 8
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1620.817142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.817142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.335466 (E_RNA)
where:
Base-Base interactions energy: -1123.969
where: short stacking energy: -468.724
Base-Backbone interact. energy: -3.376
local terms energy: -494.991080
where:
bonds (distance) C4'-P energy: -89.061
bonds (distance) P-C4' energy: -97.983
flat angles C4'-P-C4' energy: -106.171
flat angles P-C4'-P energy: -55.946
tors. eta vs tors. theta energy: -145.830
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: 4, replica: 4
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1420.550437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.550437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.033342 (E_RNA)
where:
Base-Base interactions energy: -950.065
where: short stacking energy: -412.257
Base-Backbone interact. energy: -1.703
local terms energy: -469.265514
where:
bonds (distance) C4'-P energy: -97.018
bonds (distance) P-C4' energy: -82.880
flat angles C4'-P-C4' energy: -89.966
flat angles P-C4'-P energy: -79.389
tors. eta vs tors. theta energy: -120.012
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: 5, replica: 5
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -1350.430632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.430632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.455505 (E_RNA)
where:
Base-Base interactions energy: -900.492
where: short stacking energy: -402.510
Base-Backbone interact. energy: -0.897
local terms energy: -450.066336
where:
bonds (distance) C4'-P energy: -82.619
bonds (distance) P-C4' energy: -102.686
flat angles C4'-P-C4' energy: -94.621
flat angles P-C4'-P energy: -59.740
tors. eta vs tors. theta energy: -110.400
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: 6, replica: 2
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -1286.042159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.042159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.929183 (E_RNA)
where:
Base-Base interactions energy: -869.981
where: short stacking energy: -389.496
Base-Backbone interact. energy: -1.160
local terms energy: -415.788925
where:
bonds (distance) C4'-P energy: -83.021
bonds (distance) P-C4' energy: -70.584
flat angles C4'-P-C4' energy: -91.406
flat angles P-C4'-P energy: -63.277
tors. eta vs tors. theta energy: -107.501
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: 7, replica: 3
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -1230.331318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.331318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.932798 (E_RNA)
where:
Base-Base interactions energy: -816.084
where: short stacking energy: -364.697
Base-Backbone interact. energy: -1.228
local terms energy: -413.619953
where:
bonds (distance) C4'-P energy: -75.197
bonds (distance) P-C4' energy: -77.015
flat angles C4'-P-C4' energy: -100.085
flat angles P-C4'-P energy: -66.983
tors. eta vs tors. theta energy: -94.340
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: 8, replica: 6
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -1224.300225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.300225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.407698 (E_RNA)
where:
Base-Base interactions energy: -836.602
where: short stacking energy: -349.433
Base-Backbone interact. energy: -1.430
local terms energy: -387.376334
where:
bonds (distance) C4'-P energy: -78.660
bonds (distance) P-C4' energy: -78.428
flat angles C4'-P-C4' energy: -85.778
flat angles P-C4'-P energy: -47.024
tors. eta vs tors. theta energy: -97.486
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: 1
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -1132.214816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.214816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.465153 (E_RNA)
where:
Base-Base interactions energy: -756.271
where: short stacking energy: -324.509
Base-Backbone interact. energy: -0.284
local terms energy: -375.909575
where:
bonds (distance) C4'-P energy: -72.456
bonds (distance) P-C4' energy: -81.851
flat angles C4'-P-C4' energy: -87.601
flat angles P-C4'-P energy: -42.058
tors. eta vs tors. theta energy: -91.943
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: 10, replica: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -1023.206424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.206424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.960277 (E_RNA)
where:
Base-Base interactions energy: -671.586
where: short stacking energy: -290.290
Base-Backbone interact. energy: 5.008
local terms energy: -358.381909
where:
bonds (distance) C4'-P energy: -85.276
bonds (distance) P-C4' energy: -53.793
flat angles C4'-P-C4' energy: -77.678
flat angles P-C4'-P energy: -65.883
tors. eta vs tors. theta energy: -75.753
Dist. restrs. and SS energy: 1.754 (S_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: 148
Temperature: 0.900000
Total energy: -1738.954953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.954953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.017424 (E_RNA)
where:
Base-Base interactions energy: -1186.391
where: short stacking energy: -534.207
Base-Backbone interact. energy: -3.079
local terms energy: -551.546877
where:
bonds (distance) C4'-P energy: -90.348
bonds (distance) P-C4' energy: -100.025
flat angles C4'-P-C4' energy: -115.424
flat angles P-C4'-P energy: -82.555
tors. eta vs tors. theta energy: -163.194
Dist. restrs. and SS energy: 2.062 (S_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: 148
Temperature: 0.950000
Total energy: -1640.825632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.825632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.056617 (E_RNA)
where:
Base-Base interactions energy: -1123.358
where: short stacking energy: -488.562
Base-Backbone interact. energy: -2.390
local terms energy: -516.309320
where:
bonds (distance) C4'-P energy: -95.166
bonds (distance) P-C4' energy: -88.082
flat angles C4'-P-C4' energy: -107.496
flat angles P-C4'-P energy: -74.163
tors. eta vs tors. theta energy: -151.402
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: 3, replica: 8
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1622.486977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.486977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.919034 (E_RNA)
where:
Base-Base interactions energy: -1109.593
where: short stacking energy: -475.382
Base-Backbone interact. energy: 1.125
local terms energy: -514.450676
where:
bonds (distance) C4'-P energy: -102.338
bonds (distance) P-C4' energy: -94.304
flat angles C4'-P-C4' energy: -107.001
flat angles P-C4'-P energy: -62.647
tors. eta vs tors. theta energy: -148.161
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: 148
Temperature: 1.050000
Total energy: -1399.279722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.279722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.075093 (E_RNA)
where:
Base-Base interactions energy: -957.152
where: short stacking energy: -397.264
Base-Backbone interact. energy: -3.143
local terms energy: -439.780175
where:
bonds (distance) C4'-P energy: -90.286
bonds (distance) P-C4' energy: -92.095
flat angles C4'-P-C4' energy: -94.396
flat angles P-C4'-P energy: -64.759
tors. eta vs tors. theta energy: -98.245
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: 5, replica: 5
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1322.774875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.774875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.298436 (E_RNA)
where:
Base-Base interactions energy: -879.020
where: short stacking energy: -401.487
Base-Backbone interact. energy: -0.554
local terms energy: -443.724229
where:
bonds (distance) C4'-P energy: -81.477
bonds (distance) P-C4' energy: -85.395
flat angles C4'-P-C4' energy: -100.230
flat angles P-C4'-P energy: -61.421
tors. eta vs tors. theta energy: -115.202
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: 6, replica: 2
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -1225.738168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.738168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.818504 (E_RNA)
where:
Base-Base interactions energy: -817.974
where: short stacking energy: -343.092
Base-Backbone interact. energy: -0.710
local terms energy: -408.135300
where:
bonds (distance) C4'-P energy: -82.139
bonds (distance) P-C4' energy: -87.110
flat angles C4'-P-C4' energy: -89.265
flat angles P-C4'-P energy: -55.252
tors. eta vs tors. theta energy: -94.369
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: 7, replica: 3
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -1261.994679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.994679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.670756 (E_RNA)
where:
Base-Base interactions energy: -845.390
where: short stacking energy: -364.354
Base-Backbone interact. energy: -2.190
local terms energy: -415.090278
where:
bonds (distance) C4'-P energy: -70.091
bonds (distance) P-C4' energy: -94.882
flat angles C4'-P-C4' energy: -90.855
flat angles P-C4'-P energy: -70.305
tors. eta vs tors. theta energy: -88.958
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: 6
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -1155.356485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.356485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.568349 (E_RNA)
where:
Base-Base interactions energy: -782.301
where: short stacking energy: -331.628
Base-Backbone interact. energy: -1.217
local terms energy: -373.050113
where:
bonds (distance) C4'-P energy: -74.884
bonds (distance) P-C4' energy: -76.737
flat angles C4'-P-C4' energy: -88.006
flat angles P-C4'-P energy: -63.684
tors. eta vs tors. theta energy: -69.740
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: 9, replica: 1
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -1152.582728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.582728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.670205 (E_RNA)
where:
Base-Base interactions energy: -775.797
where: short stacking energy: -339.894
Base-Backbone interact. energy: 5.952
local terms energy: -383.826113
where:
bonds (distance) C4'-P energy: -69.767
bonds (distance) P-C4' energy: -89.889
flat angles C4'-P-C4' energy: -78.735
flat angles P-C4'-P energy: -55.355
tors. eta vs tors. theta energy: -90.080
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: 7
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -1043.439430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.439430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.412418 (E_RNA)
where:
Base-Base interactions energy: -695.297
where: short stacking energy: -302.538
Base-Backbone interact. energy: 1.205
local terms energy: -356.321040
where:
bonds (distance) C4'-P energy: -66.100
bonds (distance) P-C4' energy: -74.336
flat angles C4'-P-C4' energy: -85.581
flat angles P-C4'-P energy: -46.565
tors. eta vs tors. theta energy: -83.738
Dist. restrs. and SS energy: 6.973 (S_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: 149
Temperature: 0.900000
Total energy: -1747.119427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.119427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.934572 (E_RNA)
where:
Base-Base interactions energy: -1205.927
where: short stacking energy: -532.934
Base-Backbone interact. energy: -1.906
local terms energy: -542.102215
where:
bonds (distance) C4'-P energy: -87.309
bonds (distance) P-C4' energy: -100.847
flat angles C4'-P-C4' energy: -115.483
flat angles P-C4'-P energy: -78.033
tors. eta vs tors. theta energy: -160.430
Dist. restrs. and SS energy: 2.815 (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: 10
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1627.065877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.065877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.291305 (E_RNA)
where:
Base-Base interactions energy: -1121.809
where: short stacking energy: -481.528
Base-Backbone interact. energy: -1.440
local terms energy: -505.041858
where:
bonds (distance) C4'-P energy: -82.440
bonds (distance) P-C4' energy: -89.986
flat angles C4'-P-C4' energy: -101.378
flat angles P-C4'-P energy: -77.059
tors. eta vs tors. theta energy: -154.179
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: 3, replica: 8
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1609.627148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.627148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.056891 (E_RNA)
where:
Base-Base interactions energy: -1103.315
where: short stacking energy: -512.102
Base-Backbone interact. energy: -0.017
local terms energy: -507.724186
where:
bonds (distance) C4'-P energy: -89.403
bonds (distance) P-C4' energy: -92.543
flat angles C4'-P-C4' energy: -101.428
flat angles P-C4'-P energy: -70.288
tors. eta vs tors. theta energy: -154.061
Dist. restrs. and SS energy: 1.430 (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: 149
Temperature: 1.050000
Total energy: -1393.791796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.791796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.835406 (E_RNA)
where:
Base-Base interactions energy: -940.294
where: short stacking energy: -395.543
Base-Backbone interact. energy: 0.965
local terms energy: -455.506335
where:
bonds (distance) C4'-P energy: -74.574
bonds (distance) P-C4' energy: -97.020
flat angles C4'-P-C4' energy: -95.934
flat angles P-C4'-P energy: -75.062
tors. eta vs tors. theta energy: -112.916
Dist. restrs. and SS energy: 1.044 (S_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: 149
Temperature: 1.100000
Total energy: -1337.894807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.894807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.852121 (E_RNA)
where:
Base-Base interactions energy: -887.699
where: short stacking energy: -353.569
Base-Backbone interact. energy: -1.065
local terms energy: -450.088345
where:
bonds (distance) C4'-P energy: -84.037
bonds (distance) P-C4' energy: -89.813
flat angles C4'-P-C4' energy: -102.957
flat angles P-C4'-P energy: -74.075
tors. eta vs tors. theta energy: -99.207
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: 6, replica: 3
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -1280.618828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.618828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.781150 (E_RNA)
where:
Base-Base interactions energy: -859.760
where: short stacking energy: -376.324
Base-Backbone interact. energy: -1.632
local terms energy: -420.389100
where:
bonds (distance) C4'-P energy: -85.766
bonds (distance) P-C4' energy: -85.416
flat angles C4'-P-C4' energy: -83.453
flat angles P-C4'-P energy: -77.471
tors. eta vs tors. theta energy: -88.283
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: 149
Temperature: 1.200000
Total energy: -1218.892136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.892136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.173241 (E_RNA)
where:
Base-Base interactions energy: -823.548
where: short stacking energy: -345.021
Base-Backbone interact. energy: -1.428
local terms energy: -396.196582
where:
bonds (distance) C4'-P energy: -72.956
bonds (distance) P-C4' energy: -79.253
flat angles C4'-P-C4' energy: -83.717
flat angles P-C4'-P energy: -58.940
tors. eta vs tors. theta energy: -101.329
Dist. restrs. and SS energy: 2.281 (S_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: 149
Temperature: 1.250000
Total energy: -1193.107133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.107133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.755183 (E_RNA)
where:
Base-Base interactions energy: -778.373
where: short stacking energy: -336.204
Base-Backbone interact. energy: 2.445
local terms energy: -418.827602
where:
bonds (distance) C4'-P energy: -103.772
bonds (distance) P-C4' energy: -88.084
flat angles C4'-P-C4' energy: -81.008
flat angles P-C4'-P energy: -56.740
tors. eta vs tors. theta energy: -89.224
Dist. restrs. and SS energy: 1.648 (S_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: 149
Temperature: 1.300000
Total energy: -1086.306028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.306028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.138732 (E_RNA)
where:
Base-Base interactions energy: -711.713
where: short stacking energy: -288.864
Base-Backbone interact. energy: -1.844
local terms energy: -373.581788
where:
bonds (distance) C4'-P energy: -64.328
bonds (distance) P-C4' energy: -91.248
flat angles C4'-P-C4' energy: -81.119
flat angles P-C4'-P energy: -53.753
tors. eta vs tors. theta energy: -83.134
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: 10, replica: 7
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -1029.292100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.292100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.461005 (E_RNA)
where:
Base-Base interactions energy: -669.095
where: short stacking energy: -279.772
Base-Backbone interact. energy: 5.966
local terms energy: -367.331398
where:
bonds (distance) C4'-P energy: -76.759
bonds (distance) P-C4' energy: -76.308
flat angles C4'-P-C4' energy: -88.226
flat angles P-C4'-P energy: -47.217
tors. eta vs tors. theta energy: -78.821
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: 1, replica: 9
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1751.218112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.218112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1751.652482 (E_RNA)
where:
Base-Base interactions energy: -1197.969
where: short stacking energy: -535.959
Base-Backbone interact. energy: -2.171
local terms energy: -551.513158
where:
bonds (distance) C4'-P energy: -91.314
bonds (distance) P-C4' energy: -102.301
flat angles C4'-P-C4' energy: -111.509
flat angles P-C4'-P energy: -84.435
tors. eta vs tors. theta energy: -161.954
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: 2, replica: 10
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1598.361697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.361697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.007763 (E_RNA)
where:
Base-Base interactions energy: -1106.409
where: short stacking energy: -472.457
Base-Backbone interact. energy: -1.763
local terms energy: -491.835759
where:
bonds (distance) C4'-P energy: -89.658
bonds (distance) P-C4' energy: -86.828
flat angles C4'-P-C4' energy: -110.209
flat angles P-C4'-P energy: -59.082
tors. eta vs tors. theta energy: -146.059
Dist. restrs. and SS energy: 1.646 (S_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: 150
Temperature: 1.000000
Total energy: -1572.245099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.245099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.185423 (E_RNA)
where:
Base-Base interactions energy: -1054.343
where: short stacking energy: -449.636
Base-Backbone interact. energy: -1.082
local terms energy: -517.759797
where:
bonds (distance) C4'-P energy: -93.013
bonds (distance) P-C4' energy: -95.676
flat angles C4'-P-C4' energy: -104.302
flat angles P-C4'-P energy: -69.811
tors. eta vs tors. theta energy: -154.957
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: 4
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1427.092381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.092381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.318991 (E_RNA)
where:
Base-Base interactions energy: -956.753
where: short stacking energy: -404.775
Base-Backbone interact. energy: 0.049
local terms energy: -473.615629
where:
bonds (distance) C4'-P energy: -79.310
bonds (distance) P-C4' energy: -92.431
flat angles C4'-P-C4' energy: -108.076
flat angles P-C4'-P energy: -72.060
tors. eta vs tors. theta energy: -121.739
Dist. restrs. and SS energy: 3.227 (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: 5
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1309.420587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.420587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.272974 (E_RNA)
where:
Base-Base interactions energy: -873.425
where: short stacking energy: -387.547
Base-Backbone interact. energy: -1.700
local terms energy: -436.147290
where:
bonds (distance) C4'-P energy: -77.244
bonds (distance) P-C4' energy: -81.934
flat angles C4'-P-C4' energy: -96.975
flat angles P-C4'-P energy: -68.182
tors. eta vs tors. theta energy: -111.812
Dist. restrs. and SS energy: 1.852 (S_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: 150
Temperature: 1.150000
Total energy: -1309.730324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.730324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.680659 (E_RNA)
where:
Base-Base interactions energy: -879.715
where: short stacking energy: -388.415
Base-Backbone interact. energy: -0.024
local terms energy: -431.940961
where:
bonds (distance) C4'-P energy: -89.635
bonds (distance) P-C4' energy: -82.853
flat angles C4'-P-C4' energy: -80.862
flat angles P-C4'-P energy: -70.429
tors. eta vs tors. theta energy: -108.162
Dist. restrs. and SS energy: 1.950 (S_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: 150
Temperature: 1.200000
Total energy: -1252.338330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.338330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.880753 (E_RNA)
where:
Base-Base interactions energy: -827.130
where: short stacking energy: -363.880
Base-Backbone interact. energy: 2.224
local terms energy: -427.974560
where:
bonds (distance) C4'-P energy: -77.877
bonds (distance) P-C4' energy: -89.609
flat angles C4'-P-C4' energy: -90.778
flat angles P-C4'-P energy: -58.611
tors. eta vs tors. theta energy: -111.100
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: 8, replica: 6
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -1169.231090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.231090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.180865 (E_RNA)
where:
Base-Base interactions energy: -773.862
where: short stacking energy: -315.124
Base-Backbone interact. energy: -1.396
local terms energy: -394.922166
where:
bonds (distance) C4'-P energy: -80.426
bonds (distance) P-C4' energy: -80.566
flat angles C4'-P-C4' energy: -95.688
flat angles P-C4'-P energy: -55.021
tors. eta vs tors. theta energy: -83.222
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: 1
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -1118.665506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.665506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.235031 (E_RNA)
where:
Base-Base interactions energy: -745.010
where: short stacking energy: -302.376
Base-Backbone interact. energy: 1.163
local terms energy: -376.388599
where:
bonds (distance) C4'-P energy: -85.346
bonds (distance) P-C4' energy: -79.452
flat angles C4'-P-C4' energy: -96.243
flat angles P-C4'-P energy: -43.060
tors. eta vs tors. theta energy: -72.287
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: 10, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -1043.756457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.756457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.824641 (E_RNA)
where:
Base-Base interactions energy: -692.341
where: short stacking energy: -321.684
Base-Backbone interact. energy: 0.158
local terms energy: -352.641318
where:
bonds (distance) C4'-P energy: -74.794
bonds (distance) P-C4' energy: -67.599
flat angles C4'-P-C4' energy: -77.217
flat angles P-C4'-P energy: -54.610
tors. eta vs tors. theta energy: -78.422
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: 1, replica: 9
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1743.139044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.139044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1745.028669 (E_RNA)
where:
Base-Base interactions energy: -1167.503
where: short stacking energy: -516.909
Base-Backbone interact. energy: -2.337
local terms energy: -575.188462
where:
bonds (distance) C4'-P energy: -96.655
bonds (distance) P-C4' energy: -108.238
flat angles C4'-P-C4' energy: -111.510
flat angles P-C4'-P energy: -89.459
tors. eta vs tors. theta energy: -169.327
Dist. restrs. and SS energy: 1.890 (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: 151
Temperature: 0.950000
Total energy: -1643.307912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.307912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.855354 (E_RNA)
where:
Base-Base interactions energy: -1137.230
where: short stacking energy: -489.298
Base-Backbone interact. energy: 0.512
local terms energy: -507.138208
where:
bonds (distance) C4'-P energy: -87.397
bonds (distance) P-C4' energy: -91.078
flat angles C4'-P-C4' energy: -106.635
flat angles P-C4'-P energy: -66.444
tors. eta vs tors. theta energy: -155.583
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: 3, replica: 10
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1577.981786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.981786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.432684 (E_RNA)
where:
Base-Base interactions energy: -1072.616
where: short stacking energy: -454.355
Base-Backbone interact. energy: -1.522
local terms energy: -505.294897
where:
bonds (distance) C4'-P energy: -98.986
bonds (distance) P-C4' energy: -91.382
flat angles C4'-P-C4' energy: -106.599
flat angles P-C4'-P energy: -72.382
tors. eta vs tors. theta energy: -135.946
Dist. restrs. and SS energy: 1.451 (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: 151
Temperature: 1.050000
Total energy: -1455.536269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.536269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.925542 (E_RNA)
where:
Base-Base interactions energy: -956.598
where: short stacking energy: -411.148
Base-Backbone interact. energy: 3.047
local terms energy: -502.375003
where:
bonds (distance) C4'-P energy: -104.229
bonds (distance) P-C4' energy: -93.470
flat angles C4'-P-C4' energy: -107.938
flat angles P-C4'-P energy: -67.706
tors. eta vs tors. theta energy: -129.031
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: 5, replica: 5
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1314.768027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.768027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.197819 (E_RNA)
where:
Base-Base interactions energy: -860.539
where: short stacking energy: -377.440
Base-Backbone interact. energy: 2.033
local terms energy: -457.692276
where:
bonds (distance) C4'-P energy: -80.979
bonds (distance) P-C4' energy: -92.151
flat angles C4'-P-C4' energy: -102.554
flat angles P-C4'-P energy: -72.087
tors. eta vs tors. theta energy: -109.921
Dist. restrs. and SS energy: 1.430 (S_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: 151
Temperature: 1.150000
Total energy: -1311.521998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.521998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.712130 (E_RNA)
where:
Base-Base interactions energy: -881.291
where: short stacking energy: -394.933
Base-Backbone interact. energy: -3.943
local terms energy: -427.478654
where:
bonds (distance) C4'-P energy: -89.154
bonds (distance) P-C4' energy: -82.745
flat angles C4'-P-C4' energy: -88.572
flat angles P-C4'-P energy: -53.872
tors. eta vs tors. theta energy: -113.136
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: 2
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -1238.350555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.350555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.570304 (E_RNA)
where:
Base-Base interactions energy: -842.383
where: short stacking energy: -375.884
Base-Backbone interact. energy: -1.251
local terms energy: -395.935789
where:
bonds (distance) C4'-P energy: -71.968
bonds (distance) P-C4' energy: -80.752
flat angles C4'-P-C4' energy: -96.098
flat angles P-C4'-P energy: -50.210
tors. eta vs tors. theta energy: -96.908
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: 8, replica: 6
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -1175.545892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.545892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.701420 (E_RNA)
where:
Base-Base interactions energy: -796.121
where: short stacking energy: -312.973
Base-Backbone interact. energy: 3.342
local terms energy: -383.922430
where:
bonds (distance) C4'-P energy: -87.573
bonds (distance) P-C4' energy: -82.637
flat angles C4'-P-C4' energy: -81.746
flat angles P-C4'-P energy: -59.383
tors. eta vs tors. theta energy: -72.583
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: 9, replica: 1
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -1074.395085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.084003 (E_RNA)
where:
Base-Base interactions energy: -701.372
where: short stacking energy: -300.304
Base-Backbone interact. energy: -1.369
local terms energy: -372.342623
where:
bonds (distance) C4'-P energy: -67.640
bonds (distance) P-C4' energy: -92.448
flat angles C4'-P-C4' energy: -78.311
flat angles P-C4'-P energy: -50.996
tors. eta vs tors. theta energy: -82.949
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: 10, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -995.194807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.194807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.809491 (E_RNA)
where:
Base-Base interactions energy: -660.347
where: short stacking energy: -292.230
Base-Backbone interact. energy: 1.792
local terms energy: -338.255085
where:
bonds (distance) C4'-P energy: -70.945
bonds (distance) P-C4' energy: -72.539
flat angles C4'-P-C4' energy: -64.460
flat angles P-C4'-P energy: -49.851
tors. eta vs tors. theta energy: -80.460
Dist. restrs. and SS energy: 1.615 (S_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: 152
Temperature: 0.900000
Total energy: -1727.774126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1727.774126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1729.424371 (E_RNA)
where:
Base-Base interactions energy: -1193.764
where: short stacking energy: -523.944
Base-Backbone interact. energy: -1.130
local terms energy: -534.530513
where:
bonds (distance) C4'-P energy: -97.938
bonds (distance) P-C4' energy: -96.445
flat angles C4'-P-C4' energy: -101.541
flat angles P-C4'-P energy: -74.040
tors. eta vs tors. theta energy: -164.568
Dist. restrs. and SS energy: 1.650 (S_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: 152
Temperature: 0.950000
Total energy: -1665.185171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.185171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.450454 (E_RNA)
where:
Base-Base interactions energy: -1145.098
where: short stacking energy: -502.912
Base-Backbone interact. energy: -2.253
local terms energy: -519.098989
where:
bonds (distance) C4'-P energy: -92.135
bonds (distance) P-C4' energy: -87.658
flat angles C4'-P-C4' energy: -104.814
flat angles P-C4'-P energy: -74.525
tors. eta vs tors. theta energy: -159.967
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: 10
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1543.855757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.855757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.688494 (E_RNA)
where:
Base-Base interactions energy: -1048.003
where: short stacking energy: -448.684
Base-Backbone interact. energy: 0.269
local terms energy: -496.954544
where:
bonds (distance) C4'-P energy: -87.411
bonds (distance) P-C4' energy: -100.070
flat angles C4'-P-C4' energy: -101.110
flat angles P-C4'-P energy: -67.056
tors. eta vs tors. theta energy: -141.308
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: 4, replica: 4
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1449.389777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.389777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.645292 (E_RNA)
where:
Base-Base interactions energy: -997.482
where: short stacking energy: -452.500
Base-Backbone interact. energy: -1.262
local terms energy: -452.901477
where:
bonds (distance) C4'-P energy: -69.131
bonds (distance) P-C4' energy: -91.755
flat angles C4'-P-C4' energy: -99.919
flat angles P-C4'-P energy: -54.450
tors. eta vs tors. theta energy: -137.647
Dist. restrs. and SS energy: 2.256 (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: 5
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1353.202888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.202888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.261939 (E_RNA)
where:
Base-Base interactions energy: -892.912
where: short stacking energy: -403.016
Base-Backbone interact. energy: -0.503
local terms energy: -460.847279
where:
bonds (distance) C4'-P energy: -89.989
bonds (distance) P-C4' energy: -77.754
flat angles C4'-P-C4' energy: -107.520
flat angles P-C4'-P energy: -66.994
tors. eta vs tors. theta energy: -118.590
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: 152
Temperature: 1.150000
Total energy: -1291.894134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.894134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.820388 (E_RNA)
where:
Base-Base interactions energy: -841.184
where: short stacking energy: -361.876
Base-Backbone interact. energy: -1.743
local terms energy: -449.893815
where:
bonds (distance) C4'-P energy: -80.376
bonds (distance) P-C4' energy: -95.602
flat angles C4'-P-C4' energy: -111.071
flat angles P-C4'-P energy: -54.588
tors. eta vs tors. theta energy: -108.256
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: 6
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -1215.160320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.160320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.760556 (E_RNA)
where:
Base-Base interactions energy: -802.368
where: short stacking energy: -348.491
Base-Backbone interact. energy: -2.273
local terms energy: -411.119805
where:
bonds (distance) C4'-P energy: -88.507
bonds (distance) P-C4' energy: -88.033
flat angles C4'-P-C4' energy: -89.077
flat angles P-C4'-P energy: -56.391
tors. eta vs tors. theta energy: -89.110
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: 8, replica: 2
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -1194.807991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.807991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.231817 (E_RNA)
where:
Base-Base interactions energy: -790.948
where: short stacking energy: -343.819
Base-Backbone interact. energy: -0.271
local terms energy: -405.012479
where:
bonds (distance) C4'-P energy: -87.521
bonds (distance) P-C4' energy: -77.885
flat angles C4'-P-C4' energy: -86.373
flat angles P-C4'-P energy: -59.926
tors. eta vs tors. theta energy: -93.308
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: 9, replica: 1
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -1101.081602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.081602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.754054 (E_RNA)
where:
Base-Base interactions energy: -744.838
where: short stacking energy: -348.351
Base-Backbone interact. energy: -3.424
local terms energy: -356.491707
where:
bonds (distance) C4'-P energy: -76.494
bonds (distance) P-C4' energy: -73.750
flat angles C4'-P-C4' energy: -84.245
flat angles P-C4'-P energy: -35.870
tors. eta vs tors. theta energy: -86.133
Dist. restrs. and SS energy: 3.672 (S_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: 152
Temperature: 1.350000
Total energy: -1015.869503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.869503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.287923 (E_RNA)
where:
Base-Base interactions energy: -678.180
where: short stacking energy: -294.544
Base-Backbone interact. energy: -2.115
local terms energy: -337.993059
where:
bonds (distance) C4'-P energy: -72.989
bonds (distance) P-C4' energy: -84.421
flat angles C4'-P-C4' energy: -77.320
flat angles P-C4'-P energy: -33.402
tors. eta vs tors. theta energy: -69.861
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: 1, replica: 9
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1719.838527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.838527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.365406 (E_RNA)
where:
Base-Base interactions energy: -1180.238
where: short stacking energy: -507.936
Base-Backbone interact. energy: -1.290
local terms energy: -539.837763
where:
bonds (distance) C4'-P energy: -106.155
bonds (distance) P-C4' energy: -86.607
flat angles C4'-P-C4' energy: -111.365
flat angles P-C4'-P energy: -76.016
tors. eta vs tors. theta energy: -159.695
Dist. restrs. and SS energy: 1.527 (S_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: 153
Temperature: 0.950000
Total energy: -1654.203925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.203925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.802663 (E_RNA)
where:
Base-Base interactions energy: -1133.984
where: short stacking energy: -499.296
Base-Backbone interact. energy: -0.978
local terms energy: -520.841149
where:
bonds (distance) C4'-P energy: -92.009
bonds (distance) P-C4' energy: -90.470
flat angles C4'-P-C4' energy: -102.064
flat angles P-C4'-P energy: -86.613
tors. eta vs tors. theta energy: -149.686
Dist. restrs. and SS energy: 1.599 (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: 10
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1586.565798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.565798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.715641 (E_RNA)
where:
Base-Base interactions energy: -1055.596
where: short stacking energy: -460.441
Base-Backbone interact. energy: -1.942
local terms energy: -530.177312
where:
bonds (distance) C4'-P energy: -90.864
bonds (distance) P-C4' energy: -87.305
flat angles C4'-P-C4' energy: -117.320
flat angles P-C4'-P energy: -84.078
tors. eta vs tors. theta energy: -150.610
Dist. restrs. and SS energy: 1.150 (S_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: 153
Temperature: 1.050000
Total energy: -1460.640907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.640907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.436047 (E_RNA)
where:
Base-Base interactions energy: -979.630
where: short stacking energy: -428.639
Base-Backbone interact. energy: -2.183
local terms energy: -479.623469
where:
bonds (distance) C4'-P energy: -79.749
bonds (distance) P-C4' energy: -98.152
flat angles C4'-P-C4' energy: -99.889
flat angles P-C4'-P energy: -68.317
tors. eta vs tors. theta energy: -133.516
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: 5, replica: 5
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -1297.375843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.375843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.646289 (E_RNA)
where:
Base-Base interactions energy: -843.070
where: short stacking energy: -340.817
Base-Backbone interact. energy: 0.530
local terms energy: -456.105999
where:
bonds (distance) C4'-P energy: -97.895
bonds (distance) P-C4' energy: -80.281
flat angles C4'-P-C4' energy: -98.031
flat angles P-C4'-P energy: -68.281
tors. eta vs tors. theta energy: -111.617
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: 6, replica: 3
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -1300.331758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.331758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.527789 (E_RNA)
where:
Base-Base interactions energy: -845.213
where: short stacking energy: -385.551
Base-Backbone interact. energy: -0.713
local terms energy: -456.601689
where:
bonds (distance) C4'-P energy: -98.668
bonds (distance) P-C4' energy: -78.651
flat angles C4'-P-C4' energy: -97.863
flat angles P-C4'-P energy: -64.996
tors. eta vs tors. theta energy: -116.424
Dist. restrs. and SS energy: 2.196 (S_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: 153
Temperature: 1.200000
Total energy: -1206.840131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.840131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.857011 (E_RNA)
where:
Base-Base interactions energy: -791.498
where: short stacking energy: -345.672
Base-Backbone interact. energy: -0.079
local terms energy: -418.279651
where:
bonds (distance) C4'-P energy: -90.738
bonds (distance) P-C4' energy: -86.138
flat angles C4'-P-C4' energy: -94.593
flat angles P-C4'-P energy: -48.807
tors. eta vs tors. theta energy: -98.004
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: 8, replica: 2
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -1179.983855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.983855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.989767 (E_RNA)
where:
Base-Base interactions energy: -786.387
where: short stacking energy: -353.444
Base-Backbone interact. energy: 0.013
local terms energy: -394.616541
where:
bonds (distance) C4'-P energy: -77.384
bonds (distance) P-C4' energy: -86.439
flat angles C4'-P-C4' energy: -96.311
flat angles P-C4'-P energy: -49.358
tors. eta vs tors. theta energy: -85.125
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: 9, replica: 1
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -1098.292950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.292950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.389700 (E_RNA)
where:
Base-Base interactions energy: -740.977
where: short stacking energy: -319.043
Base-Backbone interact. energy: -1.455
local terms energy: -356.957807
where:
bonds (distance) C4'-P energy: -59.767
bonds (distance) P-C4' energy: -72.180
flat angles C4'-P-C4' energy: -93.716
flat angles P-C4'-P energy: -50.938
tors. eta vs tors. theta energy: -80.356
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: 10, replica: 7
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -1001.997677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.997677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.875616 (E_RNA)
where:
Base-Base interactions energy: -646.892
where: short stacking energy: -267.385
Base-Backbone interact. energy: -2.086
local terms energy: -354.897791
where:
bonds (distance) C4'-P energy: -86.656
bonds (distance) P-C4' energy: -69.344
flat angles C4'-P-C4' energy: -81.291
flat angles P-C4'-P energy: -59.240
tors. eta vs tors. theta energy: -58.366
Dist. restrs. and SS energy: 1.878 (S_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: 154
Temperature: 0.900000
Total energy: -1738.316388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.316388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.739526 (E_RNA)
where:
Base-Base interactions energy: -1182.532
where: short stacking energy: -535.720
Base-Backbone interact. energy: -1.902
local terms energy: -555.304948
where:
bonds (distance) C4'-P energy: -102.025
bonds (distance) P-C4' energy: -95.367
flat angles C4'-P-C4' energy: -113.414
flat angles P-C4'-P energy: -77.498
tors. eta vs tors. theta energy: -167.000
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: 2, replica: 8
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1654.148991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.148991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.304017 (E_RNA)
where:
Base-Base interactions energy: -1139.302
where: short stacking energy: -499.893
Base-Backbone interact. energy: 0.507
local terms energy: -516.508567
where:
bonds (distance) C4'-P energy: -89.119
bonds (distance) P-C4' energy: -91.167
flat angles C4'-P-C4' energy: -113.631
flat angles P-C4'-P energy: -77.940
tors. eta vs tors. theta energy: -144.650
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: 3, replica: 10
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1587.472578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.472578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.096502 (E_RNA)
where:
Base-Base interactions energy: -1077.547
where: short stacking energy: -480.228
Base-Backbone interact. energy: -0.669
local terms energy: -510.880682
where:
bonds (distance) C4'-P energy: -98.529
bonds (distance) P-C4' energy: -98.352
flat angles C4'-P-C4' energy: -97.335
flat angles P-C4'-P energy: -68.639
tors. eta vs tors. theta energy: -148.025
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: 4, replica: 4
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1464.842659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.842659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.176854 (E_RNA)
where:
Base-Base interactions energy: -993.495
where: short stacking energy: -432.880
Base-Backbone interact. energy: 0.722
local terms energy: -472.403622
where:
bonds (distance) C4'-P energy: -84.058
bonds (distance) P-C4' energy: -90.722
flat angles C4'-P-C4' energy: -104.831
flat angles P-C4'-P energy: -68.041
tors. eta vs tors. theta energy: -124.752
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: 5, replica: 5
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1278.340581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.340581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.069678 (E_RNA)
where:
Base-Base interactions energy: -845.400
where: short stacking energy: -361.909
Base-Backbone interact. energy: -0.537
local terms energy: -434.132912
where:
bonds (distance) C4'-P energy: -91.074
bonds (distance) P-C4' energy: -85.716
flat angles C4'-P-C4' energy: -86.549
flat angles P-C4'-P energy: -61.823
tors. eta vs tors. theta energy: -108.971
Dist. restrs. and SS energy: 1.729 (S_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: 154
Temperature: 1.150000
Total energy: -1279.771901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.771901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.959311 (E_RNA)
where:
Base-Base interactions energy: -847.363
where: short stacking energy: -372.104
Base-Backbone interact. energy: -0.667
local terms energy: -432.929724
where:
bonds (distance) C4'-P energy: -90.063
bonds (distance) P-C4' energy: -79.360
flat angles C4'-P-C4' energy: -93.785
flat angles P-C4'-P energy: -66.335
tors. eta vs tors. theta energy: -103.386
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: 7, replica: 2
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -1168.128165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.128165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.424566 (E_RNA)
where:
Base-Base interactions energy: -786.593
where: short stacking energy: -358.101
Base-Backbone interact. energy: -0.985
local terms energy: -381.845992
where:
bonds (distance) C4'-P energy: -65.368
bonds (distance) P-C4' energy: -85.239
flat angles C4'-P-C4' energy: -85.317
flat angles P-C4'-P energy: -54.221
tors. eta vs tors. theta energy: -91.700
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: 8, replica: 6
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -1193.384257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.384257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.617885 (E_RNA)
where:
Base-Base interactions energy: -821.041
where: short stacking energy: -344.301
Base-Backbone interact. energy: -2.387
local terms energy: -371.189919
where:
bonds (distance) C4'-P energy: -70.720
bonds (distance) P-C4' energy: -70.213
flat angles C4'-P-C4' energy: -100.662
flat angles P-C4'-P energy: -50.084
tors. eta vs tors. theta energy: -79.512
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: 1
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -1111.353456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.353456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.643560 (E_RNA)
where:
Base-Base interactions energy: -726.236
where: short stacking energy: -330.022
Base-Backbone interact. energy: -1.916
local terms energy: -384.491176
where:
bonds (distance) C4'-P energy: -76.385
bonds (distance) P-C4' energy: -88.364
flat angles C4'-P-C4' energy: -86.105
flat angles P-C4'-P energy: -48.664
tors. eta vs tors. theta energy: -84.973
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: 154
Temperature: 1.350000
Total energy: -1021.375457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.375457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.731891 (E_RNA)
where:
Base-Base interactions energy: -662.238
where: short stacking energy: -308.346
Base-Backbone interact. energy: -1.030
local terms energy: -359.463097
where:
bonds (distance) C4'-P energy: -72.350
bonds (distance) P-C4' energy: -82.498
flat angles C4'-P-C4' energy: -77.491
flat angles P-C4'-P energy: -48.753
tors. eta vs tors. theta energy: -78.371
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: 1, replica: 9
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1731.276236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1731.276236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.730003 (E_RNA)
where:
Base-Base interactions energy: -1193.133
where: short stacking energy: -524.952
Base-Backbone interact. energy: 0.332
local terms energy: -538.928687
where:
bonds (distance) C4'-P energy: -90.517
bonds (distance) P-C4' energy: -92.126
flat angles C4'-P-C4' energy: -115.722
flat angles P-C4'-P energy: -79.532
tors. eta vs tors. theta energy: -161.032
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: 8
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1644.413816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.413816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.551822 (E_RNA)
where:
Base-Base interactions energy: -1107.549
where: short stacking energy: -478.581
Base-Backbone interact. energy: -1.892
local terms energy: -536.111672
where:
bonds (distance) C4'-P energy: -98.985
bonds (distance) P-C4' energy: -99.533
flat angles C4'-P-C4' energy: -110.385
flat angles P-C4'-P energy: -77.630
tors. eta vs tors. theta energy: -149.579
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: 3, replica: 10
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1595.863638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.863638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.140484 (E_RNA)
where:
Base-Base interactions energy: -1093.558
where: short stacking energy: -469.464
Base-Backbone interact. energy: -1.814
local terms energy: -501.768059
where:
bonds (distance) C4'-P energy: -100.038
bonds (distance) P-C4' energy: -81.002
flat angles C4'-P-C4' energy: -103.904
flat angles P-C4'-P energy: -67.849
tors. eta vs tors. theta energy: -148.976
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: 4, replica: 4
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1439.488561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.488561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.754540 (E_RNA)
where:
Base-Base interactions energy: -956.444
where: short stacking energy: -428.496
Base-Backbone interact. energy: -0.832
local terms energy: -483.478401
where:
bonds (distance) C4'-P energy: -100.682
bonds (distance) P-C4' energy: -81.882
flat angles C4'-P-C4' energy: -106.323
flat angles P-C4'-P energy: -71.344
tors. eta vs tors. theta energy: -123.246
Dist. restrs. and SS energy: 1.266 (S_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: 155
Temperature: 1.100000
Total energy: -1311.578661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.578661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.858780 (E_RNA)
where:
Base-Base interactions energy: -874.673
where: short stacking energy: -392.972
Base-Backbone interact. energy: -1.300
local terms energy: -437.885605
where:
bonds (distance) C4'-P energy: -73.393
bonds (distance) P-C4' energy: -89.962
flat angles C4'-P-C4' energy: -101.795
flat angles P-C4'-P energy: -64.294
tors. eta vs tors. theta energy: -108.442
Dist. restrs. and SS energy: 2.280 (S_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: 155
Temperature: 1.150000
Total energy: -1326.168681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.168681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.740099 (E_RNA)
where:
Base-Base interactions energy: -868.245
where: short stacking energy: -396.970
Base-Backbone interact. energy: 1.227
local terms energy: -460.721505
where:
bonds (distance) C4'-P energy: -91.838
bonds (distance) P-C4' energy: -73.420
flat angles C4'-P-C4' energy: -106.305
flat angles P-C4'-P energy: -66.493
tors. eta vs tors. theta energy: -122.665
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: 7, replica: 2
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -1175.999912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.999912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.238870 (E_RNA)
where:
Base-Base interactions energy: -774.697
where: short stacking energy: -347.442
Base-Backbone interact. energy: -1.081
local terms energy: -401.460445
where:
bonds (distance) C4'-P energy: -80.338
bonds (distance) P-C4' energy: -81.650
flat angles C4'-P-C4' energy: -88.850
flat angles P-C4'-P energy: -64.630
tors. eta vs tors. theta energy: -85.993
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: 8, replica: 6
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -1177.567417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.567417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.150724 (E_RNA)
where:
Base-Base interactions energy: -757.950
where: short stacking energy: -322.247
Base-Backbone interact. energy: -1.461
local terms energy: -418.738879
where:
bonds (distance) C4'-P energy: -94.991
bonds (distance) P-C4' energy: -84.031
flat angles C4'-P-C4' energy: -85.954
flat angles P-C4'-P energy: -54.186
tors. eta vs tors. theta energy: -99.576
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: 9, replica: 1
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -1120.668146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.668146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.978144 (E_RNA)
where:
Base-Base interactions energy: -741.695
where: short stacking energy: -318.247
Base-Backbone interact. energy: -1.002
local terms energy: -379.281431
where:
bonds (distance) C4'-P energy: -80.393
bonds (distance) P-C4' energy: -86.396
flat angles C4'-P-C4' energy: -88.349
flat angles P-C4'-P energy: -49.276
tors. eta vs tors. theta energy: -74.867
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: 10, replica: 7
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -1033.206960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.206960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.136911 (E_RNA)
where:
Base-Base interactions energy: -659.369
where: short stacking energy: -277.389
Base-Backbone interact. energy: -0.131
local terms energy: -375.636678
where:
bonds (distance) C4'-P energy: -83.068
bonds (distance) P-C4' energy: -75.652
flat angles C4'-P-C4' energy: -78.270
flat angles P-C4'-P energy: -64.003
tors. eta vs tors. theta energy: -74.643
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: 1, replica: 9
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1708.308083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.308083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.366555 (E_RNA)
where:
Base-Base interactions energy: -1175.428
where: short stacking energy: -517.650
Base-Backbone interact. energy: -2.171
local terms energy: -531.767639
where:
bonds (distance) C4'-P energy: -100.011
bonds (distance) P-C4' energy: -92.313
flat angles C4'-P-C4' energy: -109.437
flat angles P-C4'-P energy: -72.746
tors. eta vs tors. theta energy: -157.261
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: 2, replica: 8
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1639.091734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.091734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.618820 (E_RNA)
where:
Base-Base interactions energy: -1138.101
where: short stacking energy: -504.268
Base-Backbone interact. energy: -0.268
local terms energy: -501.250296
where:
bonds (distance) C4'-P energy: -84.395
bonds (distance) P-C4' energy: -79.024
flat angles C4'-P-C4' energy: -109.192
flat angles P-C4'-P energy: -75.379
tors. eta vs tors. theta energy: -153.259
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: 10
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1603.179683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.179683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.875439 (E_RNA)
where:
Base-Base interactions energy: -1086.122
where: short stacking energy: -438.470
Base-Backbone interact. energy: -1.152
local terms energy: -516.601354
where:
bonds (distance) C4'-P energy: -100.522
bonds (distance) P-C4' energy: -95.490
flat angles C4'-P-C4' energy: -103.645
flat angles P-C4'-P energy: -71.733
tors. eta vs tors. theta energy: -145.211
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: -1471.455541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.455541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.752154 (E_RNA)
where:
Base-Base interactions energy: -1011.373
where: short stacking energy: -447.189
Base-Backbone interact. energy: 3.210
local terms energy: -464.589563
where:
bonds (distance) C4'-P energy: -74.505
bonds (distance) P-C4' energy: -92.817
flat angles C4'-P-C4' energy: -101.100
flat angles P-C4'-P energy: -63.374
tors. eta vs tors. theta energy: -132.794
Dist. restrs. and SS energy: 1.297 (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: 5
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1312.285442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.285442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.794608 (E_RNA)
where:
Base-Base interactions energy: -875.669
where: short stacking energy: -407.268
Base-Backbone interact. energy: 4.181
local terms energy: -443.306482
where:
bonds (distance) C4'-P energy: -85.328
bonds (distance) P-C4' energy: -81.784
flat angles C4'-P-C4' energy: -101.922
flat angles P-C4'-P energy: -64.940
tors. eta vs tors. theta energy: -109.332
Dist. restrs. and SS energy: 2.509 (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: 3
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -1274.611363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.611363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.227393 (E_RNA)
where:
Base-Base interactions energy: -833.168
where: short stacking energy: -373.613
Base-Backbone interact. energy: -3.205
local terms energy: -438.854499
where:
bonds (distance) C4'-P energy: -79.009
bonds (distance) P-C4' energy: -92.485
flat angles C4'-P-C4' energy: -97.368
flat angles P-C4'-P energy: -63.316
tors. eta vs tors. theta energy: -106.677
Dist. restrs. and SS energy: 0.616 (S_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: 156
Temperature: 1.200000
Total energy: -1266.383366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.383366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.249700 (E_RNA)
where:
Base-Base interactions energy: -848.748
where: short stacking energy: -384.024
Base-Backbone interact. energy: -1.249
local terms energy: -417.253317
where:
bonds (distance) C4'-P energy: -73.832
bonds (distance) P-C4' energy: -67.267
flat angles C4'-P-C4' energy: -96.751
flat angles P-C4'-P energy: -72.159
tors. eta vs tors. theta energy: -107.244
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: 8, replica: 2
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -1130.118332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.118332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.705928 (E_RNA)
where:
Base-Base interactions energy: -735.958
where: short stacking energy: -308.288
Base-Backbone interact. energy: 0.397
local terms energy: -396.144806
where:
bonds (distance) C4'-P energy: -74.144
bonds (distance) P-C4' energy: -96.159
flat angles C4'-P-C4' energy: -89.451
flat angles P-C4'-P energy: -46.314
tors. eta vs tors. theta energy: -90.077
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: 9, replica: 1
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -1086.008668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.008668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.442406 (E_RNA)
where:
Base-Base interactions energy: -715.323
where: short stacking energy: -325.009
Base-Backbone interact. energy: 0.362
local terms energy: -372.481339
where:
bonds (distance) C4'-P energy: -73.700
bonds (distance) P-C4' energy: -68.455
flat angles C4'-P-C4' energy: -85.062
flat angles P-C4'-P energy: -50.630
tors. eta vs tors. theta energy: -94.634
Dist. restrs. and SS energy: 1.434 (S_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: 156
Temperature: 1.350000
Total energy: -996.218177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.218177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.265057 (E_RNA)
where:
Base-Base interactions energy: -655.446
where: short stacking energy: -276.884
Base-Backbone interact. energy: -0.060
local terms energy: -342.759330
where:
bonds (distance) C4'-P energy: -83.013
bonds (distance) P-C4' energy: -70.370
flat angles C4'-P-C4' energy: -74.866
flat angles P-C4'-P energy: -53.200
tors. eta vs tors. theta energy: -61.311
Dist. restrs. and SS energy: 2.047 (S_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: 157
Temperature: 0.900000
Total energy: -1711.739952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.739952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.381145 (E_RNA)
where:
Base-Base interactions energy: -1187.362
where: short stacking energy: -514.074
Base-Backbone interact. energy: -0.732
local terms energy: -524.286952
where:
bonds (distance) C4'-P energy: -98.939
bonds (distance) P-C4' energy: -89.391
flat angles C4'-P-C4' energy: -107.824
flat angles P-C4'-P energy: -71.273
tors. eta vs tors. theta energy: -156.860
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: 2, replica: 10
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1641.476427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.476427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.595858 (E_RNA)
where:
Base-Base interactions energy: -1120.923
where: short stacking energy: -498.030
Base-Backbone interact. energy: -0.451
local terms energy: -521.221379
where:
bonds (distance) C4'-P energy: -93.245
bonds (distance) P-C4' energy: -86.449
flat angles C4'-P-C4' energy: -116.030
flat angles P-C4'-P energy: -78.647
tors. eta vs tors. theta energy: -146.850
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: 3, replica: 8
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1585.195214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.195214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.427702 (E_RNA)
where:
Base-Base interactions energy: -1072.486
where: short stacking energy: -476.371
Base-Backbone interact. energy: 0.533
local terms energy: -514.474317
where:
bonds (distance) C4'-P energy: -94.651
bonds (distance) P-C4' energy: -91.814
flat angles C4'-P-C4' energy: -112.331
flat angles P-C4'-P energy: -62.888
tors. eta vs tors. theta energy: -152.790
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: 4
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1489.134263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.134263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.798648 (E_RNA)
where:
Base-Base interactions energy: -999.742
where: short stacking energy: -431.594
Base-Backbone interact. energy: -2.363
local terms energy: -487.693001
where:
bonds (distance) C4'-P energy: -85.688
bonds (distance) P-C4' energy: -91.612
flat angles C4'-P-C4' energy: -108.455
flat angles P-C4'-P energy: -71.057
tors. eta vs tors. theta energy: -130.881
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: 5, replica: 5
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1286.547282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.547282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.423603 (E_RNA)
where:
Base-Base interactions energy: -859.420
where: short stacking energy: -387.047
Base-Backbone interact. energy: -2.252
local terms energy: -425.751559
where:
bonds (distance) C4'-P energy: -77.609
bonds (distance) P-C4' energy: -89.899
flat angles C4'-P-C4' energy: -96.305
flat angles P-C4'-P energy: -61.060
tors. eta vs tors. theta energy: -100.878
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: 6, replica: 6
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -1329.845564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.845564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.349697 (E_RNA)
where:
Base-Base interactions energy: -888.170
where: short stacking energy: -381.537
Base-Backbone interact. energy: -0.597
local terms energy: -442.582353
where:
bonds (distance) C4'-P energy: -82.272
bonds (distance) P-C4' energy: -92.135
flat angles C4'-P-C4' energy: -93.275
flat angles P-C4'-P energy: -66.393
tors. eta vs tors. theta energy: -108.507
Dist. restrs. and SS energy: 1.504 (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: 3
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -1267.004469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.004469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.091319 (E_RNA)
where:
Base-Base interactions energy: -851.834
where: short stacking energy: -384.226
Base-Backbone interact. energy: -1.483
local terms energy: -414.773451
where:
bonds (distance) C4'-P energy: -89.040
bonds (distance) P-C4' energy: -73.736
flat angles C4'-P-C4' energy: -84.544
flat angles P-C4'-P energy: -60.015
tors. eta vs tors. theta energy: -107.438
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: 8, replica: 2
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -1135.395787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.395787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.938963 (E_RNA)
where:
Base-Base interactions energy: -745.021
where: short stacking energy: -331.638
Base-Backbone interact. energy: -1.464
local terms energy: -390.453541
where:
bonds (distance) C4'-P energy: -65.609
bonds (distance) P-C4' energy: -85.771
flat angles C4'-P-C4' energy: -85.253
flat angles P-C4'-P energy: -60.896
tors. eta vs tors. theta energy: -92.925
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: 1
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -1096.613406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.613406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.934285 (E_RNA)
where:
Base-Base interactions energy: -696.121
where: short stacking energy: -296.350
Base-Backbone interact. energy: 3.172
local terms energy: -404.985597
where:
bonds (distance) C4'-P energy: -71.779
bonds (distance) P-C4' energy: -97.182
flat angles C4'-P-C4' energy: -85.148
flat angles P-C4'-P energy: -57.612
tors. eta vs tors. theta energy: -93.265
Dist. restrs. and SS energy: 1.321 (S_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: 157
Temperature: 1.350000
Total energy: -1014.480391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.480391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.144664 (E_RNA)
where:
Base-Base interactions energy: -674.550
where: short stacking energy: -292.462
Base-Backbone interact. energy: 0.126
local terms energy: -341.720966
where:
bonds (distance) C4'-P energy: -75.088
bonds (distance) P-C4' energy: -73.023
flat angles C4'-P-C4' energy: -73.270
flat angles P-C4'-P energy: -45.112
tors. eta vs tors. theta energy: -75.227
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: 1, replica: 9
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1729.401241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.401241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.882432 (E_RNA)
where:
Base-Base interactions energy: -1195.345
where: short stacking energy: -516.514
Base-Backbone interact. energy: -1.059
local terms energy: -534.478416
where:
bonds (distance) C4'-P energy: -86.386
bonds (distance) P-C4' energy: -101.199
flat angles C4'-P-C4' energy: -118.538
flat angles P-C4'-P energy: -70.196
tors. eta vs tors. theta energy: -158.160
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: 2, replica: 10
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1595.766052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.766052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.677978 (E_RNA)
where:
Base-Base interactions energy: -1083.678
where: short stacking energy: -479.295
Base-Backbone interact. energy: 0.181
local terms energy: -513.180938
where:
bonds (distance) C4'-P energy: -92.701
bonds (distance) P-C4' energy: -89.899
flat angles C4'-P-C4' energy: -111.514
flat angles P-C4'-P energy: -71.557
tors. eta vs tors. theta energy: -147.510
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: 8
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1614.463937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.463937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.248621 (E_RNA)
where:
Base-Base interactions energy: -1100.772
where: short stacking energy: -457.453
Base-Backbone interact. energy: -0.213
local terms energy: -514.263344
where:
bonds (distance) C4'-P energy: -88.734
bonds (distance) P-C4' energy: -90.976
flat angles C4'-P-C4' energy: -110.745
flat angles P-C4'-P energy: -71.436
tors. eta vs tors. theta energy: -152.371
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: 4, replica: 4
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1471.439941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.439941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.287491 (E_RNA)
where:
Base-Base interactions energy: -1004.425
where: short stacking energy: -448.822
Base-Backbone interact. energy: -2.525
local terms energy: -465.337011
where:
bonds (distance) C4'-P energy: -80.884
bonds (distance) P-C4' energy: -95.233
flat angles C4'-P-C4' energy: -97.751
flat angles P-C4'-P energy: -54.903
tors. eta vs tors. theta energy: -136.565
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: 6
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1343.265248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.265248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.755077 (E_RNA)
where:
Base-Base interactions energy: -899.303
where: short stacking energy: -379.280
Base-Backbone interact. energy: 0.093
local terms energy: -445.545356
where:
bonds (distance) C4'-P energy: -83.628
bonds (distance) P-C4' energy: -87.521
flat angles C4'-P-C4' energy: -92.650
flat angles P-C4'-P energy: -66.039
tors. eta vs tors. theta energy: -115.707
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: 6, replica: 5
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -1269.171435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.171435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.573966 (E_RNA)
where:
Base-Base interactions energy: -841.478
where: short stacking energy: -386.312
Base-Backbone interact. energy: -0.441
local terms energy: -428.655259
where:
bonds (distance) C4'-P energy: -79.853
bonds (distance) P-C4' energy: -89.678
flat angles C4'-P-C4' energy: -95.034
flat angles P-C4'-P energy: -58.415
tors. eta vs tors. theta energy: -105.676
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: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -1252.683805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.683805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.132655 (E_RNA)
where:
Base-Base interactions energy: -805.456
where: short stacking energy: -339.256
Base-Backbone interact. energy: -2.532
local terms energy: -445.144077
where:
bonds (distance) C4'-P energy: -91.569
bonds (distance) P-C4' energy: -88.460
flat angles C4'-P-C4' energy: -94.006
flat angles P-C4'-P energy: -64.578
tors. eta vs tors. theta energy: -106.530
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: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -1133.988737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.988737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.643070 (E_RNA)
where:
Base-Base interactions energy: -743.768
where: short stacking energy: -332.308
Base-Backbone interact. energy: -2.481
local terms energy: -388.393952
where:
bonds (distance) C4'-P energy: -82.581
bonds (distance) P-C4' energy: -78.311
flat angles C4'-P-C4' energy: -90.297
flat angles P-C4'-P energy: -50.686
tors. eta vs tors. theta energy: -86.519
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: 9, replica: 1
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -1102.964941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.964941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.082070 (E_RNA)
where:
Base-Base interactions energy: -725.835
where: short stacking energy: -295.018
Base-Backbone interact. energy: 0.870
local terms energy: -379.116833
where:
bonds (distance) C4'-P energy: -76.884
bonds (distance) P-C4' energy: -79.704
flat angles C4'-P-C4' energy: -81.364
flat angles P-C4'-P energy: -51.885
tors. eta vs tors. theta energy: -89.280
Dist. restrs. and SS energy: 1.117 (S_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: 158
Temperature: 1.350000
Total energy: -993.631631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.631631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.092616 (E_RNA)
where:
Base-Base interactions energy: -637.273
where: short stacking energy: -275.851
Base-Backbone interact. energy: 0.762
local terms energy: -359.580684
where:
bonds (distance) C4'-P energy: -78.795
bonds (distance) P-C4' energy: -83.641
flat angles C4'-P-C4' energy: -71.202
flat angles P-C4'-P energy: -62.738
tors. eta vs tors. theta energy: -63.204
Dist. restrs. and SS energy: 2.461 (S_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: 159
Temperature: 0.900000
Total energy: -1746.459216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.459216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.630866 (E_RNA)
where:
Base-Base interactions energy: -1197.638
where: short stacking energy: -534.647
Base-Backbone interact. energy: -0.588
local terms energy: -549.404263
where:
bonds (distance) C4'-P energy: -95.321
bonds (distance) P-C4' energy: -100.811
flat angles C4'-P-C4' energy: -109.550
flat angles P-C4'-P energy: -80.537
tors. eta vs tors. theta energy: -163.186
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: 2, replica: 8
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1675.403217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.403217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.807015 (E_RNA)
where:
Base-Base interactions energy: -1149.217
where: short stacking energy: -507.142
Base-Backbone interact. energy: -1.028
local terms energy: -526.562012
where:
bonds (distance) C4'-P energy: -94.866
bonds (distance) P-C4' energy: -97.226
flat angles C4'-P-C4' energy: -101.279
flat angles P-C4'-P energy: -84.954
tors. eta vs tors. theta energy: -148.237
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: 10
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1575.086529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.086529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.552209 (E_RNA)
where:
Base-Base interactions energy: -1056.193
where: short stacking energy: -463.020
Base-Backbone interact. energy: -1.243
local terms energy: -518.116824
where:
bonds (distance) C4'-P energy: -92.974
bonds (distance) P-C4' energy: -90.722
flat angles C4'-P-C4' energy: -109.798
flat angles P-C4'-P energy: -71.610
tors. eta vs tors. theta energy: -153.012
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: 4, replica: 4
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1459.792017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.792017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.298044 (E_RNA)
where:
Base-Base interactions energy: -984.724
where: short stacking energy: -411.855
Base-Backbone interact. energy: -1.143
local terms energy: -475.430873
where:
bonds (distance) C4'-P energy: -80.221
bonds (distance) P-C4' energy: -100.824
flat angles C4'-P-C4' energy: -106.189
flat angles P-C4'-P energy: -60.262
tors. eta vs tors. theta energy: -127.934
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: 5, replica: 6
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1356.026982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.026982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.965545 (E_RNA)
where:
Base-Base interactions energy: -926.967
where: short stacking energy: -402.463
Base-Backbone interact. energy: -2.041
local terms energy: -427.958478
where:
bonds (distance) C4'-P energy: -72.349
bonds (distance) P-C4' energy: -85.653
flat angles C4'-P-C4' energy: -92.921
flat angles P-C4'-P energy: -57.738
tors. eta vs tors. theta energy: -119.298
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: 6, replica: 5
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -1265.360958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.360958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.398945 (E_RNA)
where:
Base-Base interactions energy: -823.236
where: short stacking energy: -370.590
Base-Backbone interact. energy: -0.723
local terms energy: -444.440243
where:
bonds (distance) C4'-P energy: -87.601
bonds (distance) P-C4' energy: -83.366
flat angles C4'-P-C4' energy: -99.437
flat angles P-C4'-P energy: -69.736
tors. eta vs tors. theta energy: -104.299
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: 7, replica: 3
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -1235.160690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.160690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.588816 (E_RNA)
where:
Base-Base interactions energy: -831.634
where: short stacking energy: -341.132
Base-Backbone interact. energy: 3.156
local terms energy: -408.110845
where:
bonds (distance) C4'-P energy: -80.742
bonds (distance) P-C4' energy: -73.987
flat angles C4'-P-C4' energy: -90.444
flat angles P-C4'-P energy: -54.325
tors. eta vs tors. theta energy: -108.613
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: 159
Temperature: 1.250000
Total energy: -1153.061233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.061233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.771535 (E_RNA)
where:
Base-Base interactions energy: -750.120
where: short stacking energy: -337.549
Base-Backbone interact. energy: -1.157
local terms energy: -403.494764
where:
bonds (distance) C4'-P energy: -79.114
bonds (distance) P-C4' energy: -79.441
flat angles C4'-P-C4' energy: -83.825
flat angles P-C4'-P energy: -66.918
tors. eta vs tors. theta energy: -94.197
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -1097.480664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.480664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.619197 (E_RNA)
where:
Base-Base interactions energy: -710.000
where: short stacking energy: -311.742
Base-Backbone interact. energy: -1.342
local terms energy: -388.276758
where:
bonds (distance) C4'-P energy: -87.793
bonds (distance) P-C4' energy: -83.119
flat angles C4'-P-C4' energy: -85.010
flat angles P-C4'-P energy: -53.284
tors. eta vs tors. theta energy: -79.071
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: 7
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -1035.786793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.786793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.107609 (E_RNA)
where:
Base-Base interactions energy: -724.383
where: short stacking energy: -290.801
Base-Backbone interact. energy: -0.131
local terms energy: -312.593632
where:
bonds (distance) C4'-P energy: -67.268
bonds (distance) P-C4' energy: -79.855
flat angles C4'-P-C4' energy: -75.120
flat angles P-C4'-P energy: -36.448
tors. eta vs tors. theta energy: -53.904
Dist. restrs. and SS energy: 1.321 (S_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: 160
Temperature: 0.900000
Total energy: -1727.118564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1727.118564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.975271 (E_RNA)
where:
Base-Base interactions energy: -1174.183
where: short stacking energy: -528.896
Base-Backbone interact. energy: -1.140
local terms energy: -552.651566
where:
bonds (distance) C4'-P energy: -93.309
bonds (distance) P-C4' energy: -103.039
flat angles C4'-P-C4' energy: -112.008
flat angles P-C4'-P energy: -79.160
tors. eta vs tors. theta energy: -165.135
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: 2, replica: 8
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1658.496508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.496508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.622302 (E_RNA)
where:
Base-Base interactions energy: -1132.607
where: short stacking energy: -505.895
Base-Backbone interact. energy: -0.917
local terms energy: -526.098481
where:
bonds (distance) C4'-P energy: -98.668
bonds (distance) P-C4' energy: -92.372
flat angles C4'-P-C4' energy: -108.324
flat angles P-C4'-P energy: -68.747
tors. eta vs tors. theta energy: -157.988
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: 10
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1559.029647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.029647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.490627 (E_RNA)
where:
Base-Base interactions energy: -1052.199
where: short stacking energy: -463.981
Base-Backbone interact. energy: -0.241
local terms energy: -508.050482
where:
bonds (distance) C4'-P energy: -87.080
bonds (distance) P-C4' energy: -104.803
flat angles C4'-P-C4' energy: -103.310
flat angles P-C4'-P energy: -72.303
tors. eta vs tors. theta energy: -140.555
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: 4
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1453.380696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.380696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.441317 (E_RNA)
where:
Base-Base interactions energy: -981.374
where: short stacking energy: -442.173
Base-Backbone interact. energy: -1.930
local terms energy: -471.137569
where:
bonds (distance) C4'-P energy: -93.012
bonds (distance) P-C4' energy: -82.769
flat angles C4'-P-C4' energy: -104.148
flat angles P-C4'-P energy: -61.176
tors. eta vs tors. theta energy: -130.033
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: 5
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1324.734509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.734509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.861160 (E_RNA)
where:
Base-Base interactions energy: -864.295
where: short stacking energy: -401.286
Base-Backbone interact. energy: -0.321
local terms energy: -461.245336
where:
bonds (distance) C4'-P energy: -94.817
bonds (distance) P-C4' energy: -84.182
flat angles C4'-P-C4' energy: -90.090
flat angles P-C4'-P energy: -72.439
tors. eta vs tors. theta energy: -119.717
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: 6, replica: 6
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -1283.266801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.266801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.587920 (E_RNA)
where:
Base-Base interactions energy: -837.247
where: short stacking energy: -358.012
Base-Backbone interact. energy: -1.629
local terms energy: -445.711578
where:
bonds (distance) C4'-P energy: -98.681
bonds (distance) P-C4' energy: -79.736
flat angles C4'-P-C4' energy: -96.022
flat angles P-C4'-P energy: -69.635
tors. eta vs tors. theta energy: -101.637
Dist. restrs. and SS energy: 1.321 (S_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: 160
Temperature: 1.200000
Total energy: -1237.894955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.894955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.051536 (E_RNA)
where:
Base-Base interactions energy: -829.031
where: short stacking energy: -351.651
Base-Backbone interact. energy: -0.121
local terms energy: -410.899164
where:
bonds (distance) C4'-P energy: -85.400
bonds (distance) P-C4' energy: -72.661
flat angles C4'-P-C4' energy: -88.558
flat angles P-C4'-P energy: -58.549
tors. eta vs tors. theta energy: -105.731
Dist. restrs. and SS energy: 2.157 (S_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: 160
Temperature: 1.250000
Total energy: -1142.099991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.099991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.752184 (E_RNA)
where:
Base-Base interactions energy: -761.936
where: short stacking energy: -328.284
Base-Backbone interact. energy: -0.664
local terms energy: -381.151935
where:
bonds (distance) C4'-P energy: -82.577
bonds (distance) P-C4' energy: -78.923
flat angles C4'-P-C4' energy: -93.356
flat angles P-C4'-P energy: -44.812
tors. eta vs tors. theta energy: -81.484
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: 9, replica: 2
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -1115.837555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.837555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.474943 (E_RNA)
where:
Base-Base interactions energy: -742.120
where: short stacking energy: -317.214
Base-Backbone interact. energy: -1.641
local terms energy: -373.713851
where:
bonds (distance) C4'-P energy: -71.943
bonds (distance) P-C4' energy: -78.098
flat angles C4'-P-C4' energy: -87.313
flat angles P-C4'-P energy: -48.198
tors. eta vs tors. theta energy: -88.161
Dist. restrs. and SS energy: 1.637 (S_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: 160
Temperature: 1.350000
Total energy: -1052.852175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.852175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.885493 (E_RNA)
where:
Base-Base interactions energy: -697.559
where: short stacking energy: -312.426
Base-Backbone interact. energy: 0.222
local terms energy: -358.547869
where:
bonds (distance) C4'-P energy: -80.204
bonds (distance) P-C4' energy: -81.037
flat angles C4'-P-C4' energy: -73.266
flat angles P-C4'-P energy: -46.560
tors. eta vs tors. theta energy: -77.481
Dist. restrs. and SS energy: 3.033 (S_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: 161
Temperature: 0.900000
Total energy: -1710.244907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.244907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.646386 (E_RNA)
where:
Base-Base interactions energy: -1165.205
where: short stacking energy: -517.428
Base-Backbone interact. energy: -0.659
local terms energy: -544.782249
where:
bonds (distance) C4'-P energy: -107.072
bonds (distance) P-C4' energy: -90.927
flat angles C4'-P-C4' energy: -111.393
flat angles P-C4'-P energy: -81.801
tors. eta vs tors. theta energy: -153.590
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: 2, replica: 8
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1672.332052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.332052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.834081 (E_RNA)
where:
Base-Base interactions energy: -1157.245
where: short stacking energy: -496.668
Base-Backbone interact. energy: 0.174
local terms energy: -515.763199
where:
bonds (distance) C4'-P energy: -100.982
bonds (distance) P-C4' energy: -95.251
flat angles C4'-P-C4' energy: -107.920
flat angles P-C4'-P energy: -59.444
tors. eta vs tors. theta energy: -152.167
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: 3, replica: 10
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1567.686201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.686201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.917636 (E_RNA)
where:
Base-Base interactions energy: -1057.279
where: short stacking energy: -449.047
Base-Backbone interact. energy: -2.187
local terms energy: -509.451175
where:
bonds (distance) C4'-P energy: -100.308
bonds (distance) P-C4' energy: -90.628
flat angles C4'-P-C4' energy: -109.346
flat angles P-C4'-P energy: -75.828
tors. eta vs tors. theta energy: -133.341
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: 4, replica: 4
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1476.612419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.612419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.969688 (E_RNA)
where:
Base-Base interactions energy: -983.435
where: short stacking energy: -414.452
Base-Backbone interact. energy: -1.453
local terms energy: -492.081621
where:
bonds (distance) C4'-P energy: -94.644
bonds (distance) P-C4' energy: -81.479
flat angles C4'-P-C4' energy: -110.949
flat angles P-C4'-P energy: -74.445
tors. eta vs tors. theta energy: -130.564
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: 5, replica: 5
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1307.462600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.462600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.904333 (E_RNA)
where:
Base-Base interactions energy: -857.413
where: short stacking energy: -381.231
Base-Backbone interact. energy: -0.481
local terms energy: -451.011147
where:
bonds (distance) C4'-P energy: -86.422
bonds (distance) P-C4' energy: -82.065
flat angles C4'-P-C4' energy: -102.745
flat angles P-C4'-P energy: -63.989
tors. eta vs tors. theta energy: -115.790
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: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -1317.011617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.011617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.260650 (E_RNA)
where:
Base-Base interactions energy: -888.622
where: short stacking energy: -387.925
Base-Backbone interact. energy: 0.924
local terms energy: -432.562730
where:
bonds (distance) C4'-P energy: -89.435
bonds (distance) P-C4' energy: -80.528
flat angles C4'-P-C4' energy: -87.260
flat angles P-C4'-P energy: -68.858
tors. eta vs tors. theta energy: -106.481
Dist. restrs. and SS energy: 3.249 (S_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: 161
Temperature: 1.200000
Total energy: -1245.595844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.595844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.269247 (E_RNA)
where:
Base-Base interactions energy: -823.531
where: short stacking energy: -359.522
Base-Backbone interact. energy: -1.973
local terms energy: -421.765052
where:
bonds (distance) C4'-P energy: -81.846
bonds (distance) P-C4' energy: -83.686
flat angles C4'-P-C4' energy: -87.325
flat angles P-C4'-P energy: -73.779
tors. eta vs tors. theta energy: -95.129
Dist. restrs. and SS energy: 1.673 (S_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: 161
Temperature: 1.250000
Total energy: -1135.297013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.297013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.760727 (E_RNA)
where:
Base-Base interactions energy: -748.082
where: short stacking energy: -313.396
Base-Backbone interact. energy: -0.628
local terms energy: -389.050895
where:
bonds (distance) C4'-P energy: -79.126
bonds (distance) P-C4' energy: -78.772
flat angles C4'-P-C4' energy: -95.417
flat angles P-C4'-P energy: -50.097
tors. eta vs tors. theta energy: -85.638
Dist. restrs. and SS energy: 2.464 (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: 2
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -1072.731502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.731502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.424824 (E_RNA)
where:
Base-Base interactions energy: -704.885
where: short stacking energy: -307.745
Base-Backbone interact. energy: 0.183
local terms energy: -369.723038
where:
bonds (distance) C4'-P energy: -79.168
bonds (distance) P-C4' energy: -68.602
flat angles C4'-P-C4' energy: -82.995
flat angles P-C4'-P energy: -58.479
tors. eta vs tors. theta energy: -80.478
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: 10, replica: 7
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -1039.988059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.988059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.433822 (E_RNA)
where:
Base-Base interactions energy: -688.656
where: short stacking energy: -275.365
Base-Backbone interact. energy: -0.379
local terms energy: -352.399510
where:
bonds (distance) C4'-P energy: -92.733
bonds (distance) P-C4' energy: -89.898
flat angles C4'-P-C4' energy: -68.318
flat angles P-C4'-P energy: -43.430
tors. eta vs tors. theta energy: -58.020
Dist. restrs. and SS energy: 1.446 (S_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: 162
Temperature: 0.900000
Total energy: -1739.476125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1739.476125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.919675 (E_RNA)
where:
Base-Base interactions energy: -1186.077
where: short stacking energy: -521.597
Base-Backbone interact. energy: -0.056
local terms energy: -554.786455
where:
bonds (distance) C4'-P energy: -98.612
bonds (distance) P-C4' energy: -104.726
flat angles C4'-P-C4' energy: -114.938
flat angles P-C4'-P energy: -75.348
tors. eta vs tors. theta energy: -161.162
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: 2, replica: 8
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1691.516911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.516911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.875814 (E_RNA)
where:
Base-Base interactions energy: -1164.904
where: short stacking energy: -505.267
Base-Backbone interact. energy: -4.080
local terms energy: -523.891590
where:
bonds (distance) C4'-P energy: -95.356
bonds (distance) P-C4' energy: -93.288
flat angles C4'-P-C4' energy: -121.866
flat angles P-C4'-P energy: -61.002
tors. eta vs tors. theta energy: -152.381
Dist. restrs. and SS energy: 1.359 (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: 10
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1612.185837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.185837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.314331 (E_RNA)
where:
Base-Base interactions energy: -1103.898
where: short stacking energy: -485.232
Base-Backbone interact. energy: -0.653
local terms energy: -509.763437
where:
bonds (distance) C4'-P energy: -84.459
bonds (distance) P-C4' energy: -90.220
flat angles C4'-P-C4' energy: -108.161
flat angles P-C4'-P energy: -76.280
tors. eta vs tors. theta energy: -150.643
Dist. restrs. and SS energy: 2.128 (S_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: -1485.217271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.217271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.269341 (E_RNA)
where:
Base-Base interactions energy: -995.710
where: short stacking energy: -431.178
Base-Backbone interact. energy: 0.131
local terms energy: -491.690109
where:
bonds (distance) C4'-P energy: -93.819
bonds (distance) P-C4' energy: -79.091
flat angles C4'-P-C4' energy: -110.401
flat angles P-C4'-P energy: -68.767
tors. eta vs tors. theta energy: -139.612
Dist. restrs. and SS energy: 2.052 (S_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: 162
Temperature: 1.100000
Total energy: -1300.243678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.243678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.892391 (E_RNA)
where:
Base-Base interactions energy: -868.967
where: short stacking energy: -369.007
Base-Backbone interact. energy: -0.519
local terms energy: -433.406021
where:
bonds (distance) C4'-P energy: -80.468
bonds (distance) P-C4' energy: -83.866
flat angles C4'-P-C4' energy: -102.312
flat angles P-C4'-P energy: -58.260
tors. eta vs tors. theta energy: -108.500
Dist. restrs. and SS energy: 2.649 (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: 3
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -1298.239829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.239829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.731565 (E_RNA)
where:
Base-Base interactions energy: -852.017
where: short stacking energy: -381.485
Base-Backbone interact. energy: -1.535
local terms energy: -446.179034
where:
bonds (distance) C4'-P energy: -83.215
bonds (distance) P-C4' energy: -81.564
flat angles C4'-P-C4' energy: -103.059
flat angles P-C4'-P energy: -68.141
tors. eta vs tors. theta energy: -110.201
Dist. restrs. and SS energy: 1.492 (S_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: 162
Temperature: 1.200000
Total energy: -1248.079789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.079789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.934665 (E_RNA)
where:
Base-Base interactions energy: -829.676
where: short stacking energy: -335.917
Base-Backbone interact. energy: 1.663
local terms energy: -420.921353
where:
bonds (distance) C4'-P energy: -80.044
bonds (distance) P-C4' energy: -86.191
flat angles C4'-P-C4' energy: -90.555
flat angles P-C4'-P energy: -62.076
tors. eta vs tors. theta energy: -102.056
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: 8, replica: 1
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -1181.768335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.768335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.821887 (E_RNA)
where:
Base-Base interactions energy: -776.778
where: short stacking energy: -343.767
Base-Backbone interact. energy: -0.825
local terms energy: -406.219093
where:
bonds (distance) C4'-P energy: -73.900
bonds (distance) P-C4' energy: -84.600
flat angles C4'-P-C4' energy: -102.332
flat angles P-C4'-P energy: -58.970
tors. eta vs tors. theta energy: -86.417
Dist. restrs. and SS energy: 2.054 (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: 2
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -1106.523493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.523493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.901743 (E_RNA)
where:
Base-Base interactions energy: -728.662
where: short stacking energy: -315.232
Base-Backbone interact. energy: 2.406
local terms energy: -381.645651
where:
bonds (distance) C4'-P energy: -83.886
bonds (distance) P-C4' energy: -79.531
flat angles C4'-P-C4' energy: -90.994
flat angles P-C4'-P energy: -53.637
tors. eta vs tors. theta energy: -73.597
Dist. restrs. and SS energy: 1.378 (S_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: 162
Temperature: 1.350000
Total energy: -1088.268907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.268907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.029181 (E_RNA)
where:
Base-Base interactions energy: -730.318
where: short stacking energy: -317.045
Base-Backbone interact. energy: -0.772
local terms energy: -357.939513
where:
bonds (distance) C4'-P energy: -74.479
bonds (distance) P-C4' energy: -70.631
flat angles C4'-P-C4' energy: -77.323
flat angles P-C4'-P energy: -49.074
tors. eta vs tors. theta energy: -86.433
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: 1, replica: 9
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1724.896326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1724.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1726.251658 (E_RNA)
where:
Base-Base interactions energy: -1152.678
where: short stacking energy: -516.744
Base-Backbone interact. energy: -1.808
local terms energy: -571.765783
where:
bonds (distance) C4'-P energy: -102.324
bonds (distance) P-C4' energy: -105.324
flat angles C4'-P-C4' energy: -113.634
flat angles P-C4'-P energy: -81.884
tors. eta vs tors. theta energy: -168.600
Dist. restrs. and SS energy: 1.355 (S_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: 163
Temperature: 0.950000
Total energy: -1688.466179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.466179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.011704 (E_RNA)
where:
Base-Base interactions energy: -1161.759
where: short stacking energy: -508.838
Base-Backbone interact. energy: -1.644
local terms energy: -526.609397
where:
bonds (distance) C4'-P energy: -85.276
bonds (distance) P-C4' energy: -106.713
flat angles C4'-P-C4' energy: -105.605
flat angles P-C4'-P energy: -78.087
tors. eta vs tors. theta energy: -150.928
Dist. restrs. and SS energy: 1.546 (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: 10
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1571.461314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.461314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.369378 (E_RNA)
where:
Base-Base interactions energy: -1074.881
where: short stacking energy: -463.868
Base-Backbone interact. energy: 0.263
local terms energy: -497.751872
where:
bonds (distance) C4'-P energy: -97.788
bonds (distance) P-C4' energy: -95.177
flat angles C4'-P-C4' energy: -103.430
flat angles P-C4'-P energy: -61.237
tors. eta vs tors. theta energy: -140.120
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: 4, replica: 4
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1461.649132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.649132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.237309 (E_RNA)
where:
Base-Base interactions energy: -991.583
where: short stacking energy: -420.635
Base-Backbone interact. energy: -1.027
local terms energy: -469.626910
where:
bonds (distance) C4'-P energy: -95.034
bonds (distance) P-C4' energy: -86.294
flat angles C4'-P-C4' energy: -103.763
flat angles P-C4'-P energy: -59.246
tors. eta vs tors. theta energy: -125.289
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: 5, replica: 5
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1318.820333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.820333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.377644 (E_RNA)
where:
Base-Base interactions energy: -875.475
where: short stacking energy: -386.234
Base-Backbone interact. energy: -2.371
local terms energy: -442.531242
where:
bonds (distance) C4'-P energy: -76.249
bonds (distance) P-C4' energy: -85.738
flat angles C4'-P-C4' energy: -108.183
flat angles P-C4'-P energy: -48.072
tors. eta vs tors. theta energy: -124.289
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: 6, replica: 6
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -1296.919023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.919023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.714371 (E_RNA)
where:
Base-Base interactions energy: -858.709
where: short stacking energy: -359.931
Base-Backbone interact. energy: -1.814
local terms energy: -437.191130
where:
bonds (distance) C4'-P energy: -85.555
bonds (distance) P-C4' energy: -95.547
flat angles C4'-P-C4' energy: -92.280
flat angles P-C4'-P energy: -66.204
tors. eta vs tors. theta energy: -97.605
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: 3
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -1256.230947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.230947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.706703 (E_RNA)
where:
Base-Base interactions energy: -848.468
where: short stacking energy: -360.859
Base-Backbone interact. energy: 1.331
local terms energy: -409.569923
where:
bonds (distance) C4'-P energy: -71.688
bonds (distance) P-C4' energy: -85.160
flat angles C4'-P-C4' energy: -97.718
flat angles P-C4'-P energy: -54.052
tors. eta vs tors. theta energy: -100.953
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: 1
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -1111.491205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.491205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.423595 (E_RNA)
where:
Base-Base interactions energy: -720.063
where: short stacking energy: -323.836
Base-Backbone interact. energy: 2.789
local terms energy: -397.149474
where:
bonds (distance) C4'-P energy: -86.905
bonds (distance) P-C4' energy: -88.250
flat angles C4'-P-C4' energy: -93.226
flat angles P-C4'-P energy: -50.735
tors. eta vs tors. theta energy: -78.033
Dist. restrs. and SS energy: 2.932 (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: 2
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -1093.226864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.226864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.261161 (E_RNA)
where:
Base-Base interactions energy: -706.338
where: short stacking energy: -308.825
Base-Backbone interact. energy: 2.379
local terms energy: -391.302782
where:
bonds (distance) C4'-P energy: -81.147
bonds (distance) P-C4' energy: -89.041
flat angles C4'-P-C4' energy: -79.404
flat angles P-C4'-P energy: -63.105
tors. eta vs tors. theta energy: -78.605
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: 10, replica: 7
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -1037.428602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.428602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.816948 (E_RNA)
where:
Base-Base interactions energy: -678.804
where: short stacking energy: -280.998
Base-Backbone interact. energy: -0.677
local terms energy: -360.335912
where:
bonds (distance) C4'-P energy: -78.591
bonds (distance) P-C4' energy: -84.751
flat angles C4'-P-C4' energy: -89.089
flat angles P-C4'-P energy: -39.620
tors. eta vs tors. theta energy: -68.284
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: 9
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1689.095018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.095018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.022903 (E_RNA)
where:
Base-Base interactions energy: -1128.891
where: short stacking energy: -496.938
Base-Backbone interact. energy: -0.962
local terms energy: -561.169855
where:
bonds (distance) C4'-P energy: -107.633
bonds (distance) P-C4' energy: -89.609
flat angles C4'-P-C4' energy: -117.771
flat angles P-C4'-P energy: -87.996
tors. eta vs tors. theta energy: -158.161
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: 2, replica: 8
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1646.147902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.147902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.246052 (E_RNA)
where:
Base-Base interactions energy: -1113.659
where: short stacking energy: -506.455
Base-Backbone interact. energy: -0.050
local terms energy: -533.536417
where:
bonds (distance) C4'-P energy: -85.514
bonds (distance) P-C4' energy: -103.155
flat angles C4'-P-C4' energy: -109.641
flat angles P-C4'-P energy: -80.874
tors. eta vs tors. theta energy: -154.352
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: 10
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1566.891605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.891605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.593749 (E_RNA)
where:
Base-Base interactions energy: -1037.068
where: short stacking energy: -446.568
Base-Backbone interact. energy: -0.793
local terms energy: -529.732283
where:
bonds (distance) C4'-P energy: -96.921
bonds (distance) P-C4' energy: -97.126
flat angles C4'-P-C4' energy: -114.895
flat angles P-C4'-P energy: -79.795
tors. eta vs tors. theta energy: -140.995
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: 4, replica: 4
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1466.895390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.895390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.719116 (E_RNA)
where:
Base-Base interactions energy: -984.733
where: short stacking energy: -427.112
Base-Backbone interact. energy: -2.094
local terms energy: -480.891638
where:
bonds (distance) C4'-P energy: -96.258
bonds (distance) P-C4' energy: -94.157
flat angles C4'-P-C4' energy: -91.462
flat angles P-C4'-P energy: -69.640
tors. eta vs tors. theta energy: -129.375
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: 5, replica: 5
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1299.368819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.368819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.229382 (E_RNA)
where:
Base-Base interactions energy: -827.804
where: short stacking energy: -360.475
Base-Backbone interact. energy: -1.201
local terms energy: -471.224599
where:
bonds (distance) C4'-P energy: -96.338
bonds (distance) P-C4' energy: -98.373
flat angles C4'-P-C4' energy: -94.397
flat angles P-C4'-P energy: -79.018
tors. eta vs tors. theta energy: -103.100
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: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -1301.934196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.934196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.260049 (E_RNA)
where:
Base-Base interactions energy: -847.474
where: short stacking energy: -367.438
Base-Backbone interact. energy: -0.777
local terms energy: -455.009601
where:
bonds (distance) C4'-P energy: -84.570
bonds (distance) P-C4' energy: -80.720
flat angles C4'-P-C4' energy: -96.603
flat angles P-C4'-P energy: -68.877
tors. eta vs tors. theta energy: -124.241
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: 3
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -1259.810235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.810235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.739376 (E_RNA)
where:
Base-Base interactions energy: -855.603
where: short stacking energy: -387.430
Base-Backbone interact. energy: -0.949
local terms energy: -404.187499
where:
bonds (distance) C4'-P energy: -68.139
bonds (distance) P-C4' energy: -92.094
flat angles C4'-P-C4' energy: -83.252
flat angles P-C4'-P energy: -64.610
tors. eta vs tors. theta energy: -96.093
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: 8, replica: 1
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -1134.247299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.247299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.429015 (E_RNA)
where:
Base-Base interactions energy: -745.162
where: short stacking energy: -315.207
Base-Backbone interact. energy: -1.275
local terms energy: -388.991832
where:
bonds (distance) C4'-P energy: -81.012
bonds (distance) P-C4' energy: -85.313
flat angles C4'-P-C4' energy: -86.629
flat angles P-C4'-P energy: -56.255
tors. eta vs tors. theta energy: -79.782
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: 2
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -1090.567451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.567451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.035264 (E_RNA)
where:
Base-Base interactions energy: -709.214
where: short stacking energy: -309.531
Base-Backbone interact. energy: -0.168
local terms energy: -382.652932
where:
bonds (distance) C4'-P energy: -88.343
bonds (distance) P-C4' energy: -76.201
flat angles C4'-P-C4' energy: -87.048
flat angles P-C4'-P energy: -55.342
tors. eta vs tors. theta energy: -75.719
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: 7
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -983.252379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.252379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.563007 (E_RNA)
where:
Base-Base interactions energy: -633.266
where: short stacking energy: -270.315
Base-Backbone interact. energy: -1.248
local terms energy: -355.049232
where:
bonds (distance) C4'-P energy: -62.344
bonds (distance) P-C4' energy: -88.882
flat angles C4'-P-C4' energy: -90.783
flat angles P-C4'-P energy: -53.455
tors. eta vs tors. theta energy: -59.586
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: 1, replica: 9
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1699.837846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.837846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.564450 (E_RNA)
where:
Base-Base interactions energy: -1164.469
where: short stacking energy: -492.665
Base-Backbone interact. energy: -1.379
local terms energy: -534.716331
where:
bonds (distance) C4'-P energy: -92.816
bonds (distance) P-C4' energy: -108.951
flat angles C4'-P-C4' energy: -103.986
flat angles P-C4'-P energy: -77.389
tors. eta vs tors. theta energy: -151.573
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: 8
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1632.534263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.534263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.464668 (E_RNA)
where:
Base-Base interactions energy: -1104.117
where: short stacking energy: -497.976
Base-Backbone interact. energy: -0.278
local terms energy: -529.070592
where:
bonds (distance) C4'-P energy: -95.030
bonds (distance) P-C4' energy: -90.741
flat angles C4'-P-C4' energy: -106.259
flat angles P-C4'-P energy: -80.901
tors. eta vs tors. theta energy: -156.138
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: 3, replica: 10
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1569.873180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.873180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.401782 (E_RNA)
where:
Base-Base interactions energy: -1082.714
where: short stacking energy: -478.570
Base-Backbone interact. energy: -0.247
local terms energy: -487.440645
where:
bonds (distance) C4'-P energy: -79.699
bonds (distance) P-C4' energy: -84.585
flat angles C4'-P-C4' energy: -112.483
flat angles P-C4'-P energy: -67.961
tors. eta vs tors. theta energy: -142.713
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: 4, replica: 4
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1489.802507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.802507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.076067 (E_RNA)
where:
Base-Base interactions energy: -1010.726
where: short stacking energy: -446.255
Base-Backbone interact. energy: -2.554
local terms energy: -477.796552
where:
bonds (distance) C4'-P energy: -78.124
bonds (distance) P-C4' energy: -95.165
flat angles C4'-P-C4' energy: -100.510
flat angles P-C4'-P energy: -69.081
tors. eta vs tors. theta energy: -134.917
Dist. restrs. and SS energy: 1.274 (S_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: 165
Temperature: 1.100000
Total energy: -1298.687210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.687210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.862010 (E_RNA)
where:
Base-Base interactions energy: -880.941
where: short stacking energy: -387.272
Base-Backbone interact. energy: -1.114
local terms energy: -417.806836
where:
bonds (distance) C4'-P energy: -75.383
bonds (distance) P-C4' energy: -86.620
flat angles C4'-P-C4' energy: -96.189
flat angles P-C4'-P energy: -54.062
tors. eta vs tors. theta energy: -105.552
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: 6, replica: 3
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -1277.020018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.020018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.359872 (E_RNA)
where:
Base-Base interactions energy: -865.199
where: short stacking energy: -379.700
Base-Backbone interact. energy: -0.349
local terms energy: -411.812168
where:
bonds (distance) C4'-P energy: -89.796
bonds (distance) P-C4' energy: -83.048
flat angles C4'-P-C4' energy: -81.558
flat angles P-C4'-P energy: -55.514
tors. eta vs tors. theta energy: -101.896
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: 7, replica: 6
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -1260.517486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.517486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.093276 (E_RNA)
where:
Base-Base interactions energy: -834.652
where: short stacking energy: -375.613
Base-Backbone interact. energy: -0.829
local terms energy: -426.611807
where:
bonds (distance) C4'-P energy: -71.486
bonds (distance) P-C4' energy: -91.068
flat angles C4'-P-C4' energy: -92.228
flat angles P-C4'-P energy: -72.372
tors. eta vs tors. theta energy: -99.458
Dist. restrs. and SS energy: 1.576 (S_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: 165
Temperature: 1.250000
Total energy: -1136.615218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.615218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.916442 (E_RNA)
where:
Base-Base interactions energy: -734.874
where: short stacking energy: -320.355
Base-Backbone interact. energy: 2.299
local terms energy: -405.341192
where:
bonds (distance) C4'-P energy: -83.197
bonds (distance) P-C4' energy: -78.867
flat angles C4'-P-C4' energy: -105.440
flat angles P-C4'-P energy: -45.191
tors. eta vs tors. theta energy: -92.647
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: 9, replica: 2
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -1105.116414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.116414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.000989 (E_RNA)
where:
Base-Base interactions energy: -714.902
where: short stacking energy: -311.666
Base-Backbone interact. energy: -1.136
local terms energy: -389.963198
where:
bonds (distance) C4'-P energy: -87.949
bonds (distance) P-C4' energy: -84.447
flat angles C4'-P-C4' energy: -82.737
flat angles P-C4'-P energy: -56.622
tors. eta vs tors. theta energy: -78.208
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: 10, replica: 7
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -1004.055731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.055731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.919035 (E_RNA)
where:
Base-Base interactions energy: -685.349
where: short stacking energy: -289.742
Base-Backbone interact. energy: 4.122
local terms energy: -323.691640
where:
bonds (distance) C4'-P energy: -73.063
bonds (distance) P-C4' energy: -73.446
flat angles C4'-P-C4' energy: -71.851
flat angles P-C4'-P energy: -38.484
tors. eta vs tors. theta energy: -66.848
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: 1, replica: 8
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1674.181699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.181699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.469376 (E_RNA)
where:
Base-Base interactions energy: -1147.519
where: short stacking energy: -493.416
Base-Backbone interact. energy: -0.130
local terms energy: -526.819849
where:
bonds (distance) C4'-P energy: -91.899
bonds (distance) P-C4' energy: -105.471
flat angles C4'-P-C4' energy: -109.263
flat angles P-C4'-P energy: -68.369
tors. eta vs tors. theta energy: -151.818
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: 9
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1655.794917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.794917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.208412 (E_RNA)
where:
Base-Base interactions energy: -1124.914
where: short stacking energy: -474.680
Base-Backbone interact. energy: -1.963
local terms energy: -529.331423
where:
bonds (distance) C4'-P energy: -92.441
bonds (distance) P-C4' energy: -99.090
flat angles C4'-P-C4' energy: -111.652
flat angles P-C4'-P energy: -73.782
tors. eta vs tors. theta energy: -152.365
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: 3, replica: 10
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1601.887995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.887995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.457209 (E_RNA)
where:
Base-Base interactions energy: -1099.674
where: short stacking energy: -465.931
Base-Backbone interact. energy: -1.744
local terms energy: -503.039721
where:
bonds (distance) C4'-P energy: -92.029
bonds (distance) P-C4' energy: -95.768
flat angles C4'-P-C4' energy: -106.902
flat angles P-C4'-P energy: -74.231
tors. eta vs tors. theta energy: -134.110
Dist. restrs. and SS energy: 2.569 (S_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: 166
Temperature: 1.050000
Total energy: -1482.548357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.548357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.287095 (E_RNA)
where:
Base-Base interactions energy: -993.955
where: short stacking energy: -427.181
Base-Backbone interact. energy: -0.640
local terms energy: -488.692188
where:
bonds (distance) C4'-P energy: -90.418
bonds (distance) P-C4' energy: -102.627
flat angles C4'-P-C4' energy: -99.445
flat angles P-C4'-P energy: -69.548
tors. eta vs tors. theta energy: -126.655
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: 5, replica: 5
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1288.166352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.166352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.710739 (E_RNA)
where:
Base-Base interactions energy: -860.559
where: short stacking energy: -374.951
Base-Backbone interact. energy: -2.255
local terms energy: -426.897179
where:
bonds (distance) C4'-P energy: -74.090
bonds (distance) P-C4' energy: -89.445
flat angles C4'-P-C4' energy: -91.893
flat angles P-C4'-P energy: -69.835
tors. eta vs tors. theta energy: -101.635
Dist. restrs. and SS energy: 1.544 (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: 3
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -1292.180494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.180494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.236727 (E_RNA)
where:
Base-Base interactions energy: -865.523
where: short stacking energy: -391.031
Base-Backbone interact. energy: 6.724
local terms energy: -434.437216
where:
bonds (distance) C4'-P energy: -76.292
bonds (distance) P-C4' energy: -95.297
flat angles C4'-P-C4' energy: -85.461
flat angles P-C4'-P energy: -64.210
tors. eta vs tors. theta energy: -113.177
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: 7, replica: 6
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -1279.843053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.843053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.938176 (E_RNA)
where:
Base-Base interactions energy: -838.692
where: short stacking energy: -363.384
Base-Backbone interact. energy: -0.924
local terms energy: -442.322421
where:
bonds (distance) C4'-P energy: -79.907
bonds (distance) P-C4' energy: -94.061
flat angles C4'-P-C4' energy: -96.966
flat angles P-C4'-P energy: -60.956
tors. eta vs tors. theta energy: -110.431
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: 8, replica: 1
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -1135.285475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.285475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.624509 (E_RNA)
where:
Base-Base interactions energy: -753.761
where: short stacking energy: -349.335
Base-Backbone interact. energy: 0.616
local terms energy: -384.478811
where:
bonds (distance) C4'-P energy: -70.746
bonds (distance) P-C4' energy: -80.238
flat angles C4'-P-C4' energy: -83.638
flat angles P-C4'-P energy: -62.853
tors. eta vs tors. theta energy: -87.003
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -1107.511704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.511704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.833063 (E_RNA)
where:
Base-Base interactions energy: -726.130
where: short stacking energy: -323.415
Base-Backbone interact. energy: -0.068
local terms energy: -381.634646
where:
bonds (distance) C4'-P energy: -85.814
bonds (distance) P-C4' energy: -76.748
flat angles C4'-P-C4' energy: -78.127
flat angles P-C4'-P energy: -48.091
tors. eta vs tors. theta energy: -92.856
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: 10, replica: 7
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -997.915797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.915797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.848861 (E_RNA)
where:
Base-Base interactions energy: -654.130
where: short stacking energy: -286.435
Base-Backbone interact. energy: -2.493
local terms energy: -349.225659
where:
bonds (distance) C4'-P energy: -80.560
bonds (distance) P-C4' energy: -78.483
flat angles C4'-P-C4' energy: -76.191
flat angles P-C4'-P energy: -43.049
tors. eta vs tors. theta energy: -70.942
Dist. restrs. and SS energy: 7.933 (S_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: 167
Temperature: 0.900000
Total energy: -1687.768474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.768474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.743694 (E_RNA)
where:
Base-Base interactions energy: -1175.806
where: short stacking energy: -514.255
Base-Backbone interact. energy: -1.137
local terms energy: -511.800485
where:
bonds (distance) C4'-P energy: -89.442
bonds (distance) P-C4' energy: -77.225
flat angles C4'-P-C4' energy: -110.634
flat angles P-C4'-P energy: -74.893
tors. eta vs tors. theta energy: -159.607
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: 9
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1664.734224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.734224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.400753 (E_RNA)
where:
Base-Base interactions energy: -1151.974
where: short stacking energy: -474.166
Base-Backbone interact. energy: -2.131
local terms energy: -512.296005
where:
bonds (distance) C4'-P energy: -96.891
bonds (distance) P-C4' energy: -99.072
flat angles C4'-P-C4' energy: -102.432
flat angles P-C4'-P energy: -71.447
tors. eta vs tors. theta energy: -142.454
Dist. restrs. and SS energy: 1.667 (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: 10
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1599.773289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.773289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.498849 (E_RNA)
where:
Base-Base interactions energy: -1091.545
where: short stacking energy: -475.406
Base-Backbone interact. energy: -0.964
local terms energy: -507.989952
where:
bonds (distance) C4'-P energy: -82.163
bonds (distance) P-C4' energy: -99.157
flat angles C4'-P-C4' energy: -96.119
flat angles P-C4'-P energy: -76.229
tors. eta vs tors. theta energy: -154.322
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: 4, replica: 4
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1494.839744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.839744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.137457 (E_RNA)
where:
Base-Base interactions energy: -993.250
where: short stacking energy: -436.976
Base-Backbone interact. energy: -2.041
local terms energy: -500.846854
where:
bonds (distance) C4'-P energy: -84.214
bonds (distance) P-C4' energy: -93.928
flat angles C4'-P-C4' energy: -113.434
flat angles P-C4'-P energy: -70.184
tors. eta vs tors. theta energy: -139.085
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: 5, replica: 5
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1310.907463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.907463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.120331 (E_RNA)
where:
Base-Base interactions energy: -881.537
where: short stacking energy: -385.719
Base-Backbone interact. energy: 0.687
local terms energy: -431.269522
where:
bonds (distance) C4'-P energy: -84.699
bonds (distance) P-C4' energy: -88.243
flat angles C4'-P-C4' energy: -102.198
flat angles P-C4'-P energy: -47.647
tors. eta vs tors. theta energy: -108.483
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: 6, replica: 3
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -1309.528713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.528713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.112738 (E_RNA)
where:
Base-Base interactions energy: -884.643
where: short stacking energy: -386.121
Base-Backbone interact. energy: -1.239
local terms energy: -425.230141
where:
bonds (distance) C4'-P energy: -82.597
bonds (distance) P-C4' energy: -81.331
flat angles C4'-P-C4' energy: -93.863
flat angles P-C4'-P energy: -64.283
tors. eta vs tors. theta energy: -103.157
Dist. restrs. and SS energy: 1.584 (S_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: 167
Temperature: 1.200000
Total energy: -1278.888901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.888901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.732127 (E_RNA)
where:
Base-Base interactions energy: -856.510
where: short stacking energy: -370.070
Base-Backbone interact. energy: -0.602
local terms energy: -422.619824
where:
bonds (distance) C4'-P energy: -83.496
bonds (distance) P-C4' energy: -78.740
flat angles C4'-P-C4' energy: -94.037
flat angles P-C4'-P energy: -65.499
tors. eta vs tors. theta energy: -100.848
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: 2
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -1124.471429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.471429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.057432 (E_RNA)
where:
Base-Base interactions energy: -735.122
where: short stacking energy: -331.850
Base-Backbone interact. energy: 2.081
local terms energy: -392.016545
where:
bonds (distance) C4'-P energy: -70.170
bonds (distance) P-C4' energy: -84.042
flat angles C4'-P-C4' energy: -92.431
flat angles P-C4'-P energy: -50.805
tors. eta vs tors. theta energy: -94.568
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: 9, replica: 1
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -1105.704775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.704775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.369648 (E_RNA)
where:
Base-Base interactions energy: -738.409
where: short stacking energy: -305.700
Base-Backbone interact. energy: -0.916
local terms energy: -369.045322
where:
bonds (distance) C4'-P energy: -82.425
bonds (distance) P-C4' energy: -87.532
flat angles C4'-P-C4' energy: -84.336
flat angles P-C4'-P energy: -49.109
tors. eta vs tors. theta energy: -65.643
Dist. restrs. and SS energy: 2.665 (S_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: 167
Temperature: 1.350000
Total energy: -1048.294758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.294758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.664323 (E_RNA)
where:
Base-Base interactions energy: -698.467
where: short stacking energy: -298.195
Base-Backbone interact. energy: -0.564
local terms energy: -351.633677
where:
bonds (distance) C4'-P energy: -67.490
bonds (distance) P-C4' energy: -83.676
flat angles C4'-P-C4' energy: -78.819
flat angles P-C4'-P energy: -44.863
tors. eta vs tors. theta energy: -76.787
Dist. restrs. and SS energy: 2.370 (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: 9
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1707.191056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.191056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.645560 (E_RNA)
where:
Base-Base interactions energy: -1169.229
where: short stacking energy: -498.754
Base-Backbone interact. energy: -2.939
local terms energy: -535.477542
where:
bonds (distance) C4'-P energy: -95.772
bonds (distance) P-C4' energy: -97.136
flat angles C4'-P-C4' energy: -115.069
flat angles P-C4'-P energy: -71.625
tors. eta vs tors. theta energy: -155.876
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: 2, replica: 8
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1670.793882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.793882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.511089 (E_RNA)
where:
Base-Base interactions energy: -1150.316
where: short stacking energy: -508.783
Base-Backbone interact. energy: -0.805
local terms energy: -520.389880
where:
bonds (distance) C4'-P energy: -86.101
bonds (distance) P-C4' energy: -85.652
flat angles C4'-P-C4' energy: -108.786
flat angles P-C4'-P energy: -81.995
tors. eta vs tors. theta energy: -157.856
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: 10
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1571.857259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.857259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.053404 (E_RNA)
where:
Base-Base interactions energy: -1063.559
where: short stacking energy: -464.090
Base-Backbone interact. energy: -1.303
local terms energy: -508.191773
where:
bonds (distance) C4'-P energy: -85.569
bonds (distance) P-C4' energy: -103.261
flat angles C4'-P-C4' energy: -106.588
flat angles P-C4'-P energy: -67.293
tors. eta vs tors. theta energy: -145.481
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: 4, replica: 4
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1446.097715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.097715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.149275 (E_RNA)
where:
Base-Base interactions energy: -967.875
where: short stacking energy: -426.738
Base-Backbone interact. energy: -1.944
local terms energy: -479.330772
where:
bonds (distance) C4'-P energy: -92.704
bonds (distance) P-C4' energy: -91.227
flat angles C4'-P-C4' energy: -107.278
flat angles P-C4'-P energy: -63.405
tors. eta vs tors. theta energy: -124.716
Dist. restrs. and SS energy: 3.052 (S_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: 168
Temperature: 1.100000
Total energy: -1340.699262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.699262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.870322 (E_RNA)
where:
Base-Base interactions energy: -909.938
where: short stacking energy: -385.447
Base-Backbone interact. energy: -2.552
local terms energy: -429.380375
where:
bonds (distance) C4'-P energy: -69.204
bonds (distance) P-C4' energy: -85.224
flat angles C4'-P-C4' energy: -109.199
flat angles P-C4'-P energy: -59.510
tors. eta vs tors. theta energy: -106.244
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: 6, replica: 3
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -1264.730687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.730687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.243643 (E_RNA)
where:
Base-Base interactions energy: -811.408
where: short stacking energy: -367.038
Base-Backbone interact. energy: -1.563
local terms energy: -453.272346
where:
bonds (distance) C4'-P energy: -89.258
bonds (distance) P-C4' energy: -85.238
flat angles C4'-P-C4' energy: -105.108
flat angles P-C4'-P energy: -72.848
tors. eta vs tors. theta energy: -100.821
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: 7, replica: 6
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -1255.886054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.886054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.493465 (E_RNA)
where:
Base-Base interactions energy: -805.215
where: short stacking energy: -342.244
Base-Backbone interact. energy: 1.680
local terms energy: -453.958012
where:
bonds (distance) C4'-P energy: -83.235
bonds (distance) P-C4' energy: -97.764
flat angles C4'-P-C4' energy: -99.218
flat angles P-C4'-P energy: -63.295
tors. eta vs tors. theta energy: -110.446
Dist. restrs. and SS energy: 1.607 (S_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: 168
Temperature: 1.250000
Total energy: -1118.519650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.519650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.305023 (E_RNA)
where:
Base-Base interactions energy: -739.336
where: short stacking energy: -322.628
Base-Backbone interact. energy: -2.392
local terms energy: -378.576368
where:
bonds (distance) C4'-P energy: -76.949
bonds (distance) P-C4' energy: -72.775
flat angles C4'-P-C4' energy: -85.762
flat angles P-C4'-P energy: -55.642
tors. eta vs tors. theta energy: -87.448
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: 7
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -1091.259055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.259055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.316333 (E_RNA)
where:
Base-Base interactions energy: -710.979
where: short stacking energy: -300.495
Base-Backbone interact. energy: -1.209
local terms energy: -380.128142
where:
bonds (distance) C4'-P energy: -91.095
bonds (distance) P-C4' energy: -75.820
flat angles C4'-P-C4' energy: -92.221
flat angles P-C4'-P energy: -41.139
tors. eta vs tors. theta energy: -79.853
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: 10, replica: 1
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -1040.005917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.005917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.583551 (E_RNA)
where:
Base-Base interactions energy: -685.235
where: short stacking energy: -277.325
Base-Backbone interact. energy: 3.473
local terms energy: -358.821590
where:
bonds (distance) C4'-P energy: -74.630
bonds (distance) P-C4' energy: -82.913
flat angles C4'-P-C4' energy: -81.409
flat angles P-C4'-P energy: -38.695
tors. eta vs tors. theta energy: -81.175
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: 1, replica: 9
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1704.542029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.542029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.702595 (E_RNA)
where:
Base-Base interactions energy: -1187.881
where: short stacking energy: -493.673
Base-Backbone interact. energy: -4.812
local terms energy: -513.010008
where:
bonds (distance) C4'-P energy: -88.221
bonds (distance) P-C4' energy: -90.760
flat angles C4'-P-C4' energy: -114.368
flat angles P-C4'-P energy: -69.114
tors. eta vs tors. theta energy: -150.547
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: 2, replica: 8
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1666.001098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.001098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.482044 (E_RNA)
where:
Base-Base interactions energy: -1142.610
where: short stacking energy: -508.517
Base-Backbone interact. energy: -2.335
local terms energy: -522.537417
where:
bonds (distance) C4'-P energy: -90.939
bonds (distance) P-C4' energy: -88.832
flat angles C4'-P-C4' energy: -108.505
flat angles P-C4'-P energy: -77.085
tors. eta vs tors. theta energy: -157.177
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: 3, replica: 10
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1583.521612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.521612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.193751 (E_RNA)
where:
Base-Base interactions energy: -1076.714
where: short stacking energy: -486.097
Base-Backbone interact. energy: -0.358
local terms energy: -507.121701
where:
bonds (distance) C4'-P energy: -82.953
bonds (distance) P-C4' energy: -92.861
flat angles C4'-P-C4' energy: -108.668
flat angles P-C4'-P energy: -70.745
tors. eta vs tors. theta energy: -151.894
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: 4
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1434.800662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.800662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.143779 (E_RNA)
where:
Base-Base interactions energy: -969.743
where: short stacking energy: -424.593
Base-Backbone interact. energy: -2.006
local terms energy: -463.395000
where:
bonds (distance) C4'-P energy: -95.790
bonds (distance) P-C4' energy: -73.764
flat angles C4'-P-C4' energy: -109.878
flat angles P-C4'-P energy: -61.119
tors. eta vs tors. theta energy: -122.843
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: 5
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1339.980695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.980695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.266113 (E_RNA)
where:
Base-Base interactions energy: -877.272
where: short stacking energy: -377.425
Base-Backbone interact. energy: -2.531
local terms energy: -461.463359
where:
bonds (distance) C4'-P energy: -92.247
bonds (distance) P-C4' energy: -94.801
flat angles C4'-P-C4' energy: -102.901
flat angles P-C4'-P energy: -62.591
tors. eta vs tors. theta energy: -108.923
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: 6, replica: 3
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1273.111684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.111684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.322301 (E_RNA)
where:
Base-Base interactions energy: -832.463
where: short stacking energy: -354.906
Base-Backbone interact. energy: -0.759
local terms energy: -441.099852
where:
bonds (distance) C4'-P energy: -88.068
bonds (distance) P-C4' energy: -97.493
flat angles C4'-P-C4' energy: -86.266
flat angles P-C4'-P energy: -69.420
tors. eta vs tors. theta energy: -99.853
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: 7, replica: 6
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -1232.844701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.844701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.441561 (E_RNA)
where:
Base-Base interactions energy: -830.678
where: short stacking energy: -351.634
Base-Backbone interact. energy: -2.045
local terms energy: -401.718278
where:
bonds (distance) C4'-P energy: -73.629
bonds (distance) P-C4' energy: -73.799
flat angles C4'-P-C4' energy: -98.818
flat angles P-C4'-P energy: -60.800
tors. eta vs tors. theta energy: -94.672
Dist. restrs. and SS energy: 1.597 (S_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: 169
Temperature: 1.250000
Total energy: -1147.352537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.352537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.464545 (E_RNA)
where:
Base-Base interactions energy: -761.015
where: short stacking energy: -302.897
Base-Backbone interact. energy: 2.347
local terms energy: -389.797106
where:
bonds (distance) C4'-P energy: -90.170
bonds (distance) P-C4' energy: -77.108
flat angles C4'-P-C4' energy: -92.311
flat angles P-C4'-P energy: -42.758
tors. eta vs tors. theta energy: -87.450
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: 9, replica: 7
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -1087.392225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.392225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.086894 (E_RNA)
where:
Base-Base interactions energy: -685.409
where: short stacking energy: -303.244
Base-Backbone interact. energy: -1.519
local terms energy: -402.158486
where:
bonds (distance) C4'-P energy: -83.470
bonds (distance) P-C4' energy: -96.161
flat angles C4'-P-C4' energy: -96.224
flat angles P-C4'-P energy: -58.968
tors. eta vs tors. theta energy: -67.335
Dist. restrs. and SS energy: 1.695 (S_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: -1053.376398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.376398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.017172 (E_RNA)
where:
Base-Base interactions energy: -695.692
where: short stacking energy: -299.750
Base-Backbone interact. energy: 4.472
local terms energy: -363.797428
where:
bonds (distance) C4'-P energy: -90.708
bonds (distance) P-C4' energy: -69.951
flat angles C4'-P-C4' energy: -76.099
flat angles P-C4'-P energy: -47.363
tors. eta vs tors. theta energy: -79.675
Dist. restrs. and SS energy: 1.641 (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: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1682.366711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.366711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.522581 (E_RNA)
where:
Base-Base interactions energy: -1158.142
where: short stacking energy: -509.448
Base-Backbone interact. energy: -3.516
local terms energy: -521.864993
where:
bonds (distance) C4'-P energy: -94.120
bonds (distance) P-C4' energy: -84.545
flat angles C4'-P-C4' energy: -108.718
flat angles P-C4'-P energy: -79.665
tors. eta vs tors. theta energy: -154.816
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: 9
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1672.120348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.120348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.542630 (E_RNA)
where:
Base-Base interactions energy: -1134.675
where: short stacking energy: -486.322
Base-Backbone interact. energy: -1.004
local terms energy: -537.863791
where:
bonds (distance) C4'-P energy: -99.616
bonds (distance) P-C4' energy: -100.253
flat angles C4'-P-C4' energy: -109.182
flat angles P-C4'-P energy: -75.005
tors. eta vs tors. theta energy: -153.808
Dist. restrs. and SS energy: 1.422 (S_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: 170
Temperature: 1.000000
Total energy: -1554.519493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.519493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.593947 (E_RNA)
where:
Base-Base interactions energy: -1056.473
where: short stacking energy: -474.488
Base-Backbone interact. energy: -0.706
local terms energy: -498.414949
where:
bonds (distance) C4'-P energy: -88.059
bonds (distance) P-C4' energy: -97.497
flat angles C4'-P-C4' energy: -103.488
flat angles P-C4'-P energy: -62.921
tors. eta vs tors. theta energy: -146.450
Dist. restrs. and SS energy: 1.074 (S_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: 170
Temperature: 1.050000
Total energy: -1439.184312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.184312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.512115 (E_RNA)
where:
Base-Base interactions energy: -957.211
where: short stacking energy: -423.990
Base-Backbone interact. energy: -2.068
local terms energy: -481.232122
where:
bonds (distance) C4'-P energy: -94.366
bonds (distance) P-C4' energy: -92.754
flat angles C4'-P-C4' energy: -99.754
flat angles P-C4'-P energy: -69.803
tors. eta vs tors. theta energy: -124.554
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: 5, replica: 5
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1327.497667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.497667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.648924 (E_RNA)
where:
Base-Base interactions energy: -883.499
where: short stacking energy: -402.627
Base-Backbone interact. energy: -0.218
local terms energy: -444.932587
where:
bonds (distance) C4'-P energy: -85.331
bonds (distance) P-C4' energy: -85.433
flat angles C4'-P-C4' energy: -99.073
flat angles P-C4'-P energy: -56.588
tors. eta vs tors. theta energy: -118.509
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: 6, replica: 3
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -1278.947901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.947901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.753921 (E_RNA)
where:
Base-Base interactions energy: -860.039
where: short stacking energy: -374.995
Base-Backbone interact. energy: -2.685
local terms energy: -418.030832
where:
bonds (distance) C4'-P energy: -83.064
bonds (distance) P-C4' energy: -79.011
flat angles C4'-P-C4' energy: -98.404
flat angles P-C4'-P energy: -45.874
tors. eta vs tors. theta energy: -111.678
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: 7, replica: 6
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -1232.163245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.163245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.603907 (E_RNA)
where:
Base-Base interactions energy: -822.525
where: short stacking energy: -366.410
Base-Backbone interact. energy: -1.113
local terms energy: -409.966151
where:
bonds (distance) C4'-P energy: -73.392
bonds (distance) P-C4' energy: -82.667
flat angles C4'-P-C4' energy: -96.605
flat angles P-C4'-P energy: -63.180
tors. eta vs tors. theta energy: -94.123
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: 2
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -1097.497987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.497987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.628910 (E_RNA)
where:
Base-Base interactions energy: -742.059
where: short stacking energy: -315.244
Base-Backbone interact. energy: 2.790
local terms energy: -359.359281
where:
bonds (distance) C4'-P energy: -75.060
bonds (distance) P-C4' energy: -82.904
flat angles C4'-P-C4' energy: -75.192
flat angles P-C4'-P energy: -45.969
tors. eta vs tors. theta energy: -80.235
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: 9, replica: 7
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -1096.933672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.933672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.059215 (E_RNA)
where:
Base-Base interactions energy: -725.412
where: short stacking energy: -315.010
Base-Backbone interact. energy: 2.124
local terms energy: -376.770818
where:
bonds (distance) C4'-P energy: -73.311
bonds (distance) P-C4' energy: -75.644
flat angles C4'-P-C4' energy: -87.277
flat angles P-C4'-P energy: -50.856
tors. eta vs tors. theta energy: -89.683
Dist. restrs. and SS energy: 3.126 (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: 170
Temperature: 1.350000
Total energy: -1080.137030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.137030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.388401 (E_RNA)
where:
Base-Base interactions energy: -741.909
where: short stacking energy: -325.316
Base-Backbone interact. energy: -1.039
local terms energy: -338.440596
where:
bonds (distance) C4'-P energy: -70.968
bonds (distance) P-C4' energy: -52.357
flat angles C4'-P-C4' energy: -84.625
flat angles P-C4'-P energy: -54.848
tors. eta vs tors. theta energy: -75.642
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: 1, replica: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1716.309849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1716.309849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1717.198638 (E_RNA)
where:
Base-Base interactions energy: -1159.260
where: short stacking energy: -513.505
Base-Backbone interact. energy: -0.947
local terms energy: -556.991809
where:
bonds (distance) C4'-P energy: -102.148
bonds (distance) P-C4' energy: -97.642
flat angles C4'-P-C4' energy: -107.268
flat angles P-C4'-P energy: -83.425
tors. eta vs tors. theta energy: -166.509
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: 2, replica: 9
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1673.586889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.586889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.682032 (E_RNA)
where:
Base-Base interactions energy: -1157.840
where: short stacking energy: -500.973
Base-Backbone interact. energy: 0.412
local terms energy: -517.253839
where:
bonds (distance) C4'-P energy: -100.215
bonds (distance) P-C4' energy: -102.223
flat angles C4'-P-C4' energy: -97.072
flat angles P-C4'-P energy: -69.151
tors. eta vs tors. theta energy: -148.593
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: 10
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1541.313940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.313940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.206105 (E_RNA)
where:
Base-Base interactions energy: -1024.204
where: short stacking energy: -430.564
Base-Backbone interact. energy: -1.709
local terms energy: -517.293376
where:
bonds (distance) C4'-P energy: -105.709
bonds (distance) P-C4' energy: -109.124
flat angles C4'-P-C4' energy: -102.326
flat angles P-C4'-P energy: -69.421
tors. eta vs tors. theta energy: -130.714
Dist. restrs. and SS energy: 1.892 (S_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: 171
Temperature: 1.050000
Total energy: -1493.294678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.294678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.910870 (E_RNA)
where:
Base-Base interactions energy: -1005.766
where: short stacking energy: -414.960
Base-Backbone interact. energy: -3.585
local terms energy: -484.559464
where:
bonds (distance) C4'-P energy: -87.533
bonds (distance) P-C4' energy: -91.288
flat angles C4'-P-C4' energy: -114.818
flat angles P-C4'-P energy: -73.955
tors. eta vs tors. theta energy: -116.966
Dist. restrs. and SS energy: 0.616 (S_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: 171
Temperature: 1.100000
Total energy: -1307.935039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.935039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.250468 (E_RNA)
where:
Base-Base interactions energy: -868.435
where: short stacking energy: -396.694
Base-Backbone interact. energy: 0.873
local terms energy: -441.689050
where:
bonds (distance) C4'-P energy: -78.676
bonds (distance) P-C4' energy: -82.568
flat angles C4'-P-C4' energy: -99.378
flat angles P-C4'-P energy: -70.893
tors. eta vs tors. theta energy: -110.174
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: 6, replica: 3
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1269.137322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.137322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.438809 (E_RNA)
where:
Base-Base interactions energy: -841.382
where: short stacking energy: -365.468
Base-Backbone interact. energy: -1.062
local terms energy: -427.994537
where:
bonds (distance) C4'-P energy: -86.985
bonds (distance) P-C4' energy: -93.465
flat angles C4'-P-C4' energy: -88.131
flat angles P-C4'-P energy: -59.295
tors. eta vs tors. theta energy: -100.119
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: 7, replica: 6
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -1209.530519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.530519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.227818 (E_RNA)
where:
Base-Base interactions energy: -801.976
where: short stacking energy: -354.005
Base-Backbone interact. energy: -0.740
local terms energy: -407.511940
where:
bonds (distance) C4'-P energy: -71.033
bonds (distance) P-C4' energy: -80.547
flat angles C4'-P-C4' energy: -91.748
flat angles P-C4'-P energy: -60.317
tors. eta vs tors. theta energy: -103.866
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: 8, replica: 7
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -1137.510933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.510933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.736112 (E_RNA)
where:
Base-Base interactions energy: -747.033
where: short stacking energy: -325.384
Base-Backbone interact. energy: 1.926
local terms energy: -393.629221
where:
bonds (distance) C4'-P energy: -75.300
bonds (distance) P-C4' energy: -86.672
flat angles C4'-P-C4' energy: -78.544
flat angles P-C4'-P energy: -65.616
tors. eta vs tors. theta energy: -87.497
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: 9, replica: 2
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -1118.476343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.476343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.637220 (E_RNA)
where:
Base-Base interactions energy: -733.353
where: short stacking energy: -331.635
Base-Backbone interact. energy: -1.288
local terms energy: -384.996467
where:
bonds (distance) C4'-P energy: -71.113
bonds (distance) P-C4' energy: -74.804
flat angles C4'-P-C4' energy: -95.420
flat angles P-C4'-P energy: -53.382
tors. eta vs tors. theta energy: -90.278
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: 10, replica: 1
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -1042.423824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.423824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.650927 (E_RNA)
where:
Base-Base interactions energy: -684.622
where: short stacking energy: -286.682
Base-Backbone interact. energy: -1.915
local terms energy: -357.113167
where:
bonds (distance) C4'-P energy: -77.513
bonds (distance) P-C4' energy: -83.462
flat angles C4'-P-C4' energy: -75.330
flat angles P-C4'-P energy: -49.562
tors. eta vs tors. theta energy: -71.246
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: 1, replica: 8
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1720.914197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.914197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.305373 (E_RNA)
where:
Base-Base interactions energy: -1164.383
where: short stacking energy: -530.714
Base-Backbone interact. energy: -2.592
local terms energy: -554.330480
where:
bonds (distance) C4'-P energy: -96.415
bonds (distance) P-C4' energy: -102.558
flat angles C4'-P-C4' energy: -109.998
flat angles P-C4'-P energy: -78.803
tors. eta vs tors. theta energy: -166.557
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: 9
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1657.088370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.088370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.464991 (E_RNA)
where:
Base-Base interactions energy: -1147.689
where: short stacking energy: -478.586
Base-Backbone interact. energy: -1.269
local terms energy: -509.506825
where:
bonds (distance) C4'-P energy: -90.095
bonds (distance) P-C4' energy: -88.333
flat angles C4'-P-C4' energy: -109.270
flat angles P-C4'-P energy: -72.450
tors. eta vs tors. theta energy: -149.360
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: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1547.388405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.388405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.798375 (E_RNA)
where:
Base-Base interactions energy: -1040.532
where: short stacking energy: -456.937
Base-Backbone interact. energy: -1.108
local terms energy: -507.158299
where:
bonds (distance) C4'-P energy: -87.801
bonds (distance) P-C4' energy: -92.928
flat angles C4'-P-C4' energy: -106.649
flat angles P-C4'-P energy: -71.445
tors. eta vs tors. theta energy: -148.336
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: 4, replica: 4
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1469.981940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.981940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.188852 (E_RNA)
where:
Base-Base interactions energy: -1002.247
where: short stacking energy: -428.938
Base-Backbone interact. energy: -2.652
local terms energy: -467.290280
where:
bonds (distance) C4'-P energy: -98.028
bonds (distance) P-C4' energy: -82.950
flat angles C4'-P-C4' energy: -100.691
flat angles P-C4'-P energy: -63.216
tors. eta vs tors. theta energy: -122.405
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: 172
Temperature: 1.100000
Total energy: -1286.177569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.177569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.852637 (E_RNA)
where:
Base-Base interactions energy: -861.817
where: short stacking energy: -399.674
Base-Backbone interact. energy: -0.757
local terms energy: -425.279141
where:
bonds (distance) C4'-P energy: -84.475
bonds (distance) P-C4' energy: -81.380
flat angles C4'-P-C4' energy: -92.833
flat angles P-C4'-P energy: -51.818
tors. eta vs tors. theta energy: -114.774
Dist. restrs. and SS energy: 1.675 (S_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: 172
Temperature: 1.150000
Total energy: -1273.324406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.324406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.426646 (E_RNA)
where:
Base-Base interactions energy: -842.912
where: short stacking energy: -361.236
Base-Backbone interact. energy: -0.897
local terms energy: -430.617622
where:
bonds (distance) C4'-P energy: -68.494
bonds (distance) P-C4' energy: -85.524
flat angles C4'-P-C4' energy: -106.140
flat angles P-C4'-P energy: -64.008
tors. eta vs tors. theta energy: -106.452
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: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -1211.180304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.180304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.826025 (E_RNA)
where:
Base-Base interactions energy: -806.847
where: short stacking energy: -350.038
Base-Backbone interact. energy: 2.064
local terms energy: -408.043292
where:
bonds (distance) C4'-P energy: -76.394
bonds (distance) P-C4' energy: -73.905
flat angles C4'-P-C4' energy: -96.597
flat angles P-C4'-P energy: -60.677
tors. eta vs tors. theta energy: -100.469
Dist. restrs. and SS energy: 1.646 (S_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: 172
Temperature: 1.250000
Total energy: -1121.963793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.963793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.200841 (E_RNA)
where:
Base-Base interactions energy: -746.119
where: short stacking energy: -323.797
Base-Backbone interact. energy: -0.437
local terms energy: -377.644532
where:
bonds (distance) C4'-P energy: -83.367
bonds (distance) P-C4' energy: -87.265
flat angles C4'-P-C4' energy: -70.835
flat angles P-C4'-P energy: -53.454
tors. eta vs tors. theta energy: -82.723
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: 9, replica: 1
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -1068.449042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.449042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.771854 (E_RNA)
where:
Base-Base interactions energy: -716.746
where: short stacking energy: -311.725
Base-Backbone interact. energy: -2.677
local terms energy: -350.348816
where:
bonds (distance) C4'-P energy: -54.573
bonds (distance) P-C4' energy: -70.753
flat angles C4'-P-C4' energy: -77.965
flat angles P-C4'-P energy: -67.943
tors. eta vs tors. theta energy: -79.115
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: 10, replica: 2
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -1016.319196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.319196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.306258 (E_RNA)
where:
Base-Base interactions energy: -665.325
where: short stacking energy: -293.233
Base-Backbone interact. energy: 0.892
local terms energy: -353.873131
where:
bonds (distance) C4'-P energy: -81.034
bonds (distance) P-C4' energy: -84.366
flat angles C4'-P-C4' energy: -78.215
flat angles P-C4'-P energy: -38.207
tors. eta vs tors. theta energy: -72.051
Dist. restrs. and SS energy: 1.987 (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: 8
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1688.249750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.249750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.521724 (E_RNA)
where:
Base-Base interactions energy: -1137.465
where: short stacking energy: -503.975
Base-Backbone interact. energy: 0.450
local terms energy: -552.507043
where:
bonds (distance) C4'-P energy: -111.945
bonds (distance) P-C4' energy: -102.214
flat angles C4'-P-C4' energy: -104.726
flat angles P-C4'-P energy: -71.236
tors. eta vs tors. theta energy: -162.387
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: 2, replica: 9
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1686.067384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.067384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.465460 (E_RNA)
where:
Base-Base interactions energy: -1173.000
where: short stacking energy: -488.701
Base-Backbone interact. energy: -0.150
local terms energy: -513.315203
where:
bonds (distance) C4'-P energy: -88.685
bonds (distance) P-C4' energy: -89.708
flat angles C4'-P-C4' energy: -110.368
flat angles P-C4'-P energy: -74.302
tors. eta vs tors. theta energy: -150.252
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: 3, replica: 10
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1543.452649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.452649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.627905 (E_RNA)
where:
Base-Base interactions energy: -1065.508
where: short stacking energy: -466.463
Base-Backbone interact. energy: -0.738
local terms energy: -478.381820
where:
bonds (distance) C4'-P energy: -84.315
bonds (distance) P-C4' energy: -82.877
flat angles C4'-P-C4' energy: -100.259
flat angles P-C4'-P energy: -74.951
tors. eta vs tors. theta energy: -135.980
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: 4, replica: 4
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1507.051449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.051449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.765044 (E_RNA)
where:
Base-Base interactions energy: -1027.562
where: short stacking energy: -440.974
Base-Backbone interact. energy: 0.643
local terms energy: -480.846463
where:
bonds (distance) C4'-P energy: -87.948
bonds (distance) P-C4' energy: -93.231
flat angles C4'-P-C4' energy: -114.151
flat angles P-C4'-P energy: -57.328
tors. eta vs tors. theta energy: -128.189
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: 3
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1308.669407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.669407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.331290 (E_RNA)
where:
Base-Base interactions energy: -867.265
where: short stacking energy: -376.377
Base-Backbone interact. energy: -3.985
local terms energy: -441.080758
where:
bonds (distance) C4'-P energy: -93.814
bonds (distance) P-C4' energy: -83.099
flat angles C4'-P-C4' energy: -92.272
flat angles P-C4'-P energy: -68.350
tors. eta vs tors. theta energy: -103.547
Dist. restrs. and SS energy: 3.662 (S_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: 173
Temperature: 1.150000
Total energy: -1286.208839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.208839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.408771 (E_RNA)
where:
Base-Base interactions energy: -856.338
where: short stacking energy: -365.653
Base-Backbone interact. energy: -3.571
local terms energy: -427.499526
where:
bonds (distance) C4'-P energy: -78.637
bonds (distance) P-C4' energy: -90.389
flat angles C4'-P-C4' energy: -91.599
flat angles P-C4'-P energy: -59.360
tors. eta vs tors. theta energy: -107.514
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: 7, replica: 6
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -1236.248848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.248848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.189641 (E_RNA)
where:
Base-Base interactions energy: -809.377
where: short stacking energy: -346.870
Base-Backbone interact. energy: -2.276
local terms energy: -425.536878
where:
bonds (distance) C4'-P energy: -82.835
bonds (distance) P-C4' energy: -80.556
flat angles C4'-P-C4' energy: -90.208
flat angles P-C4'-P energy: -74.437
tors. eta vs tors. theta energy: -97.501
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: 7
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -1126.057326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.057326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.521269 (E_RNA)
where:
Base-Base interactions energy: -756.678
where: short stacking energy: -335.571
Base-Backbone interact. energy: 0.401
local terms energy: -372.245048
where:
bonds (distance) C4'-P energy: -65.180
bonds (distance) P-C4' energy: -77.248
flat angles C4'-P-C4' energy: -95.777
flat angles P-C4'-P energy: -51.712
tors. eta vs tors. theta energy: -82.327
Dist. restrs. and SS energy: 2.464 (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: 1
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -1107.057519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.057519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.425303 (E_RNA)
where:
Base-Base interactions energy: -734.664
where: short stacking energy: -304.793
Base-Backbone interact. energy: 0.928
local terms energy: -374.688516
where:
bonds (distance) C4'-P energy: -77.951
bonds (distance) P-C4' energy: -75.576
flat angles C4'-P-C4' energy: -72.170
flat angles P-C4'-P energy: -55.381
tors. eta vs tors. theta energy: -93.611
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: 10, replica: 2
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -1036.187321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.187321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.002974 (E_RNA)
where:
Base-Base interactions energy: -685.329
where: short stacking energy: -303.520
Base-Backbone interact. energy: -1.154
local terms energy: -350.519888
where:
bonds (distance) C4'-P energy: -61.831
bonds (distance) P-C4' energy: -69.815
flat angles C4'-P-C4' energy: -78.356
flat angles P-C4'-P energy: -56.777
tors. eta vs tors. theta energy: -83.741
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: 1, replica: 8
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1732.627994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.627994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.625949 (E_RNA)
where:
Base-Base interactions energy: -1179.106
where: short stacking energy: -526.528
Base-Backbone interact. energy: -1.213
local terms energy: -553.307211
where:
bonds (distance) C4'-P energy: -102.821
bonds (distance) P-C4' energy: -100.223
flat angles C4'-P-C4' energy: -108.286
flat angles P-C4'-P energy: -70.302
tors. eta vs tors. theta energy: -171.676
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: 2, replica: 9
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1632.435398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.435398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.455437 (E_RNA)
where:
Base-Base interactions energy: -1114.903
where: short stacking energy: -473.660
Base-Backbone interact. energy: -1.515
local terms energy: -517.037406
where:
bonds (distance) C4'-P energy: -94.765
bonds (distance) P-C4' energy: -90.535
flat angles C4'-P-C4' energy: -99.694
flat angles P-C4'-P energy: -80.787
tors. eta vs tors. theta energy: -151.256
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: 3, replica: 10
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1556.775215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.775215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.150785 (E_RNA)
where:
Base-Base interactions energy: -1057.045
where: short stacking energy: -445.857
Base-Backbone interact. energy: -0.367
local terms energy: -500.738909
where:
bonds (distance) C4'-P energy: -89.691
bonds (distance) P-C4' energy: -94.826
flat angles C4'-P-C4' energy: -98.379
flat angles P-C4'-P energy: -73.705
tors. eta vs tors. theta energy: -144.138
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: 4
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1497.160425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.160425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.741676 (E_RNA)
where:
Base-Base interactions energy: -1016.021
where: short stacking energy: -442.808
Base-Backbone interact. energy: -0.317
local terms energy: -482.403616
where:
bonds (distance) C4'-P energy: -84.233
bonds (distance) P-C4' energy: -82.633
flat angles C4'-P-C4' energy: -106.757
flat angles P-C4'-P energy: -73.384
tors. eta vs tors. theta energy: -135.397
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: 5, replica: 3
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1325.061326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.061326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.631424 (E_RNA)
where:
Base-Base interactions energy: -884.426
where: short stacking energy: -368.980
Base-Backbone interact. energy: 1.033
local terms energy: -442.238377
where:
bonds (distance) C4'-P energy: -81.147
bonds (distance) P-C4' energy: -90.083
flat angles C4'-P-C4' energy: -99.952
flat angles P-C4'-P energy: -69.019
tors. eta vs tors. theta energy: -102.038
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: 5
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -1262.875275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.875275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.587442 (E_RNA)
where:
Base-Base interactions energy: -854.760
where: short stacking energy: -379.289
Base-Backbone interact. energy: -2.197
local terms energy: -408.631164
where:
bonds (distance) C4'-P energy: -74.016
bonds (distance) P-C4' energy: -91.851
flat angles C4'-P-C4' energy: -80.088
flat angles P-C4'-P energy: -57.690
tors. eta vs tors. theta energy: -104.986
Dist. restrs. and SS energy: 2.712 (S_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: 174
Temperature: 1.200000
Total energy: -1235.023769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.023769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.837232 (E_RNA)
where:
Base-Base interactions energy: -818.071
where: short stacking energy: -352.975
Base-Backbone interact. energy: -0.786
local terms energy: -416.980376
where:
bonds (distance) C4'-P energy: -86.861
bonds (distance) P-C4' energy: -93.873
flat angles C4'-P-C4' energy: -91.294
flat angles P-C4'-P energy: -52.663
tors. eta vs tors. theta energy: -92.290
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: 7
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -1126.662359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.662359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.934135 (E_RNA)
where:
Base-Base interactions energy: -745.568
where: short stacking energy: -322.668
Base-Backbone interact. energy: 2.303
local terms energy: -383.668761
where:
bonds (distance) C4'-P energy: -83.338
bonds (distance) P-C4' energy: -80.746
flat angles C4'-P-C4' energy: -92.512
flat angles P-C4'-P energy: -41.498
tors. eta vs tors. theta energy: -85.575
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: 9, replica: 1
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -1088.413325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.413325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.441596 (E_RNA)
where:
Base-Base interactions energy: -718.494
where: short stacking energy: -304.557
Base-Backbone interact. energy: -1.969
local terms energy: -369.978096
where:
bonds (distance) C4'-P energy: -71.267
bonds (distance) P-C4' energy: -85.897
flat angles C4'-P-C4' energy: -95.249
flat angles P-C4'-P energy: -39.516
tors. eta vs tors. theta energy: -78.049
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: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -1009.016664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.016664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.845519 (E_RNA)
where:
Base-Base interactions energy: -650.489
where: short stacking energy: -254.215
Base-Backbone interact. energy: -2.715
local terms energy: -357.640905
where:
bonds (distance) C4'-P energy: -84.763
bonds (distance) P-C4' energy: -78.757
flat angles C4'-P-C4' energy: -74.262
flat angles P-C4'-P energy: -56.165
tors. eta vs tors. theta energy: -63.694
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: 1, replica: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1729.652987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.652987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.361147 (E_RNA)
where:
Base-Base interactions energy: -1185.106
where: short stacking energy: -524.978
Base-Backbone interact. energy: -1.801
local terms energy: -544.454505
where:
bonds (distance) C4'-P energy: -100.237
bonds (distance) P-C4' energy: -90.512
flat angles C4'-P-C4' energy: -112.669
flat angles P-C4'-P energy: -76.174
tors. eta vs tors. theta energy: -164.862
Dist. restrs. and SS energy: 1.708 (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: 9
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1645.974100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.974100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.405376 (E_RNA)
where:
Base-Base interactions energy: -1129.620
where: short stacking energy: -493.378
Base-Backbone interact. energy: -0.968
local terms energy: -516.817970
where:
bonds (distance) C4'-P energy: -93.081
bonds (distance) P-C4' energy: -92.289
flat angles C4'-P-C4' energy: -106.621
flat angles P-C4'-P energy: -75.424
tors. eta vs tors. theta energy: -149.403
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: 3, replica: 10
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1544.146694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.146694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.006724 (E_RNA)
where:
Base-Base interactions energy: -1049.028
where: short stacking energy: -459.756
Base-Backbone interact. energy: 3.259
local terms energy: -499.237213
where:
bonds (distance) C4'-P energy: -90.336
bonds (distance) P-C4' energy: -96.103
flat angles C4'-P-C4' energy: -105.678
flat angles P-C4'-P energy: -64.055
tors. eta vs tors. theta energy: -143.066
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: 4, replica: 4
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1487.962288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.962288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.732203 (E_RNA)
where:
Base-Base interactions energy: -1018.631
where: short stacking energy: -429.635
Base-Backbone interact. energy: 0.756
local terms energy: -470.857334
where:
bonds (distance) C4'-P energy: -88.120
bonds (distance) P-C4' energy: -90.043
flat angles C4'-P-C4' energy: -102.369
flat angles P-C4'-P energy: -57.501
tors. eta vs tors. theta energy: -132.824
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: 5, replica: 3
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1329.826325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.826325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.358622 (E_RNA)
where:
Base-Base interactions energy: -888.244
where: short stacking energy: -401.521
Base-Backbone interact. energy: -1.037
local terms energy: -441.077215
where:
bonds (distance) C4'-P energy: -80.308
bonds (distance) P-C4' energy: -92.602
flat angles C4'-P-C4' energy: -104.224
flat angles P-C4'-P energy: -60.174
tors. eta vs tors. theta energy: -103.770
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: 6, replica: 6
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -1268.612411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.612411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.765376 (E_RNA)
where:
Base-Base interactions energy: -849.417
where: short stacking energy: -365.682
Base-Backbone interact. energy: 1.371
local terms energy: -421.719522
where:
bonds (distance) C4'-P energy: -85.220
bonds (distance) P-C4' energy: -89.363
flat angles C4'-P-C4' energy: -97.567
flat angles P-C4'-P energy: -54.437
tors. eta vs tors. theta energy: -95.132
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: 7, replica: 5
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -1252.883944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.883944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.583058 (E_RNA)
where:
Base-Base interactions energy: -835.246
where: short stacking energy: -360.396
Base-Backbone interact. energy: -0.527
local terms energy: -418.810186
where:
bonds (distance) C4'-P energy: -68.160
bonds (distance) P-C4' energy: -88.290
flat angles C4'-P-C4' energy: -97.450
flat angles P-C4'-P energy: -72.360
tors. eta vs tors. theta energy: -92.550
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: 8, replica: 7
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -1148.701517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.701517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.839960 (E_RNA)
where:
Base-Base interactions energy: -762.008
where: short stacking energy: -329.606
Base-Backbone interact. energy: -0.054
local terms energy: -387.778026
where:
bonds (distance) C4'-P energy: -88.782
bonds (distance) P-C4' energy: -73.602
flat angles C4'-P-C4' energy: -82.476
flat angles P-C4'-P energy: -56.250
tors. eta vs tors. theta energy: -86.668
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: 9, replica: 1
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -1118.076098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.076098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.351657 (E_RNA)
where:
Base-Base interactions energy: -724.180
where: short stacking energy: -311.215
Base-Backbone interact. energy: -1.073
local terms energy: -394.098364
where:
bonds (distance) C4'-P energy: -79.746
bonds (distance) P-C4' energy: -89.416
flat angles C4'-P-C4' energy: -95.794
flat angles P-C4'-P energy: -48.905
tors. eta vs tors. theta energy: -80.237
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: 10, replica: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -1014.852320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.852320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.665723 (E_RNA)
where:
Base-Base interactions energy: -664.517
where: short stacking energy: -271.731
Base-Backbone interact. energy: 0.563
local terms energy: -351.712107
where:
bonds (distance) C4'-P energy: -79.190
bonds (distance) P-C4' energy: -79.217
flat angles C4'-P-C4' energy: -70.516
flat angles P-C4'-P energy: -51.932
tors. eta vs tors. theta energy: -70.857
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: 1, replica: 8
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1745.581110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.581110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.158437 (E_RNA)
where:
Base-Base interactions energy: -1208.382
where: short stacking energy: -541.886
Base-Backbone interact. energy: 0.271
local terms energy: -538.047136
where:
bonds (distance) C4'-P energy: -93.876
bonds (distance) P-C4' energy: -88.342
flat angles C4'-P-C4' energy: -110.413
flat angles P-C4'-P energy: -73.411
tors. eta vs tors. theta energy: -172.005
Dist. restrs. and SS energy: 0.577 (S_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: 176
Temperature: 0.950000
Total energy: -1640.130933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.130933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.142331 (E_RNA)
where:
Base-Base interactions energy: -1121.977
where: short stacking energy: -441.966
Base-Backbone interact. energy: -1.045
local terms energy: -518.120308
where:
bonds (distance) C4'-P energy: -88.601
bonds (distance) P-C4' energy: -101.704
flat angles C4'-P-C4' energy: -110.986
flat angles P-C4'-P energy: -71.912
tors. eta vs tors. theta energy: -144.918
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: 3, replica: 10
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1550.905384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.905384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.999207 (E_RNA)
where:
Base-Base interactions energy: -1025.932
where: short stacking energy: -443.910
Base-Backbone interact. energy: -1.258
local terms energy: -524.809085
where:
bonds (distance) C4'-P energy: -100.263
bonds (distance) P-C4' energy: -99.875
flat angles C4'-P-C4' energy: -112.623
flat angles P-C4'-P energy: -67.844
tors. eta vs tors. theta energy: -144.204
Dist. restrs. and SS energy: 1.094 (S_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: 176
Temperature: 1.050000
Total energy: -1432.129176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.129176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.775768 (E_RNA)
where:
Base-Base interactions energy: -953.275
where: short stacking energy: -434.403
Base-Backbone interact. energy: 0.618
local terms energy: -481.119143
where:
bonds (distance) C4'-P energy: -93.193
bonds (distance) P-C4' energy: -96.236
flat angles C4'-P-C4' energy: -105.587
flat angles P-C4'-P energy: -60.448
tors. eta vs tors. theta energy: -125.655
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: 5, replica: 3
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1362.865661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.865661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.073607 (E_RNA)
where:
Base-Base interactions energy: -900.583
where: short stacking energy: -392.441
Base-Backbone interact. energy: -0.816
local terms energy: -464.674565
where:
bonds (distance) C4'-P energy: -95.245
bonds (distance) P-C4' energy: -96.155
flat angles C4'-P-C4' energy: -96.107
flat angles P-C4'-P energy: -63.078
tors. eta vs tors. theta energy: -114.088
Dist. restrs. and SS energy: 3.208 (S_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: -1277.442109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.442109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.548192 (E_RNA)
where:
Base-Base interactions energy: -821.675
where: short stacking energy: -363.884
Base-Backbone interact. energy: -0.983
local terms energy: -456.890364
where:
bonds (distance) C4'-P energy: -94.162
bonds (distance) P-C4' energy: -83.971
flat angles C4'-P-C4' energy: -95.381
flat angles P-C4'-P energy: -66.937
tors. eta vs tors. theta energy: -116.439
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: 7, replica: 5
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -1251.529055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.529055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.738611 (E_RNA)
where:
Base-Base interactions energy: -823.758
where: short stacking energy: -347.085
Base-Backbone interact. energy: -1.357
local terms energy: -428.623431
where:
bonds (distance) C4'-P energy: -84.801
bonds (distance) P-C4' energy: -74.391
flat angles C4'-P-C4' energy: -101.863
flat angles P-C4'-P energy: -69.274
tors. eta vs tors. theta energy: -98.295
Dist. restrs. and SS energy: 2.210 (S_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: 176
Temperature: 1.250000
Total energy: -1124.242716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.242716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.953773 (E_RNA)
where:
Base-Base interactions energy: -735.001
where: short stacking energy: -312.996
Base-Backbone interact. energy: 1.394
local terms energy: -391.347129
where:
bonds (distance) C4'-P energy: -81.795
bonds (distance) P-C4' energy: -79.781
flat angles C4'-P-C4' energy: -84.294
flat angles P-C4'-P energy: -54.295
tors. eta vs tors. theta energy: -91.183
Dist. restrs. and SS energy: 0.711 (S_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: 176
Temperature: 1.300000
Total energy: -1094.073642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.073642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.244304 (E_RNA)
where:
Base-Base interactions energy: -691.011
where: short stacking energy: -282.377
Base-Backbone interact. energy: -2.395
local terms energy: -401.838482
where:
bonds (distance) C4'-P energy: -86.395
bonds (distance) P-C4' energy: -85.810
flat angles C4'-P-C4' energy: -104.043
flat angles P-C4'-P energy: -50.332
tors. eta vs tors. theta energy: -75.258
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: 10, replica: 2
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -1017.999823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.999823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.232461 (E_RNA)
where:
Base-Base interactions energy: -678.609
where: short stacking energy: -308.738
Base-Backbone interact. energy: 1.476
local terms energy: -344.099510
where:
bonds (distance) C4'-P energy: -69.071
bonds (distance) P-C4' energy: -68.644
flat angles C4'-P-C4' energy: -83.891
flat angles P-C4'-P energy: -47.554
tors. eta vs tors. theta energy: -74.939
Dist. restrs. and SS energy: 3.233 (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: 8
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1744.805887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1744.805887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.537230 (E_RNA)
where:
Base-Base interactions energy: -1191.522
where: short stacking energy: -521.114
Base-Backbone interact. energy: 1.427
local terms energy: -556.442090
where:
bonds (distance) C4'-P energy: -93.250
bonds (distance) P-C4' energy: -96.946
flat angles C4'-P-C4' energy: -118.973
flat angles P-C4'-P energy: -79.806
tors. eta vs tors. theta energy: -167.467
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: 2, replica: 9
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1638.307040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.307040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.444212 (E_RNA)
where:
Base-Base interactions energy: -1127.480
where: short stacking energy: -470.443
Base-Backbone interact. energy: -0.284
local terms energy: -511.680752
where:
bonds (distance) C4'-P energy: -91.815
bonds (distance) P-C4' energy: -103.570
flat angles C4'-P-C4' energy: -103.972
flat angles P-C4'-P energy: -67.650
tors. eta vs tors. theta energy: -144.673
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: 3, replica: 10
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1532.129161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.129161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.937017 (E_RNA)
where:
Base-Base interactions energy: -1031.220
where: short stacking energy: -451.018
Base-Backbone interact. energy: -2.421
local terms energy: -500.296129
where:
bonds (distance) C4'-P energy: -85.389
bonds (distance) P-C4' energy: -95.710
flat angles C4'-P-C4' energy: -100.949
flat angles P-C4'-P energy: -70.504
tors. eta vs tors. theta energy: -147.745
Dist. restrs. and SS energy: 1.808 (S_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: 177
Temperature: 1.050000
Total energy: -1460.787097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.787097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.589942 (E_RNA)
where:
Base-Base interactions energy: -991.597
where: short stacking energy: -434.507
Base-Backbone interact. energy: -1.293
local terms energy: -469.699991
where:
bonds (distance) C4'-P energy: -88.109
bonds (distance) P-C4' energy: -87.584
flat angles C4'-P-C4' energy: -94.853
flat angles P-C4'-P energy: -66.128
tors. eta vs tors. theta energy: -133.027
Dist. restrs. and SS energy: 1.803 (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: 3
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1416.603431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.603431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.169963 (E_RNA)
where:
Base-Base interactions energy: -925.325
where: short stacking energy: -415.223
Base-Backbone interact. energy: -0.788
local terms energy: -492.057066
where:
bonds (distance) C4'-P energy: -94.500
bonds (distance) P-C4' energy: -84.418
flat angles C4'-P-C4' energy: -108.415
flat angles P-C4'-P energy: -81.086
tors. eta vs tors. theta energy: -123.638
Dist. restrs. and SS energy: 1.567 (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: 5
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -1285.168505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.168505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.896436 (E_RNA)
where:
Base-Base interactions energy: -877.344
where: short stacking energy: -397.887
Base-Backbone interact. energy: -0.561
local terms energy: -408.991083
where:
bonds (distance) C4'-P energy: -74.968
bonds (distance) P-C4' energy: -83.451
flat angles C4'-P-C4' energy: -81.262
flat angles P-C4'-P energy: -61.960
tors. eta vs tors. theta energy: -107.351
Dist. restrs. and SS energy: 1.728 (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: 6
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -1220.271809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.271809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.631683 (E_RNA)
where:
Base-Base interactions energy: -810.425
where: short stacking energy: -336.944
Base-Backbone interact. energy: -1.649
local terms energy: -409.558311
where:
bonds (distance) C4'-P energy: -78.653
bonds (distance) P-C4' energy: -82.997
flat angles C4'-P-C4' energy: -92.880
flat angles P-C4'-P energy: -57.695
tors. eta vs tors. theta energy: -97.334
Dist. restrs. and SS energy: 1.360 (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: 1
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -1140.964718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.964718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.229293 (E_RNA)
where:
Base-Base interactions energy: -743.509
where: short stacking energy: -301.981
Base-Backbone interact. energy: -0.922
local terms energy: -397.798480
where:
bonds (distance) C4'-P energy: -86.753
bonds (distance) P-C4' energy: -64.222
flat angles C4'-P-C4' energy: -99.741
flat angles P-C4'-P energy: -60.704
tors. eta vs tors. theta energy: -86.377
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: 7
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -1088.758150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.758150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.862313 (E_RNA)
where:
Base-Base interactions energy: -726.529
where: short stacking energy: -313.878
Base-Backbone interact. energy: -1.504
local terms energy: -361.828486
where:
bonds (distance) C4'-P energy: -72.660
bonds (distance) P-C4' energy: -81.198
flat angles C4'-P-C4' energy: -59.822
flat angles P-C4'-P energy: -61.750
tors. eta vs tors. theta energy: -86.398
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: 10, replica: 2
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -1001.438475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.438475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.167379 (E_RNA)
where:
Base-Base interactions energy: -658.142
where: short stacking energy: -276.460
Base-Backbone interact. energy: -2.887
local terms energy: -342.138463
where:
bonds (distance) C4'-P energy: -75.152
bonds (distance) P-C4' energy: -86.400
flat angles C4'-P-C4' energy: -69.292
flat angles P-C4'-P energy: -58.683
tors. eta vs tors. theta energy: -52.612
Dist. restrs. and SS energy: 1.729 (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: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1749.734122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.734122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1750.226214 (E_RNA)
where:
Base-Base interactions energy: -1186.679
where: short stacking energy: -521.223
Base-Backbone interact. energy: 1.314
local terms energy: -564.861096
where:
bonds (distance) C4'-P energy: -103.632
bonds (distance) P-C4' energy: -104.662
flat angles C4'-P-C4' energy: -115.311
flat angles P-C4'-P energy: -75.158
tors. eta vs tors. theta energy: -166.097
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: 9
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1635.018966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.018966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.590995 (E_RNA)
where:
Base-Base interactions energy: -1100.946
where: short stacking energy: -484.522
Base-Backbone interact. energy: -2.025
local terms energy: -532.619901
where:
bonds (distance) C4'-P energy: -92.025
bonds (distance) P-C4' energy: -101.304
flat angles C4'-P-C4' energy: -115.944
flat angles P-C4'-P energy: -70.231
tors. eta vs tors. theta energy: -153.115
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: 3, replica: 10
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1558.942112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.942112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.569970 (E_RNA)
where:
Base-Base interactions energy: -1055.182
where: short stacking energy: -466.647
Base-Backbone interact. energy: 1.084
local terms energy: -505.471946
where:
bonds (distance) C4'-P energy: -81.235
bonds (distance) P-C4' energy: -94.259
flat angles C4'-P-C4' energy: -101.668
flat angles P-C4'-P energy: -78.718
tors. eta vs tors. theta energy: -149.591
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: 4, replica: 4
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1458.628594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.628594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.258335 (E_RNA)
where:
Base-Base interactions energy: -980.266
where: short stacking energy: -409.851
Base-Backbone interact. energy: -0.234
local terms energy: -478.757630
where:
bonds (distance) C4'-P energy: -91.170
bonds (distance) P-C4' energy: -93.624
flat angles C4'-P-C4' energy: -101.549
flat angles P-C4'-P energy: -72.627
tors. eta vs tors. theta energy: -119.788
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: 3
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1363.710600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.710600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.954352 (E_RNA)
where:
Base-Base interactions energy: -917.747
where: short stacking energy: -388.433
Base-Backbone interact. energy: -1.916
local terms energy: -445.290722
where:
bonds (distance) C4'-P energy: -80.564
bonds (distance) P-C4' energy: -103.426
flat angles C4'-P-C4' energy: -96.962
flat angles P-C4'-P energy: -56.406
tors. eta vs tors. theta energy: -107.933
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: 6, replica: 5
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1268.875706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.875706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.685992 (E_RNA)
where:
Base-Base interactions energy: -833.593
where: short stacking energy: -364.034
Base-Backbone interact. energy: 0.496
local terms energy: -437.589901
where:
bonds (distance) C4'-P energy: -83.609
bonds (distance) P-C4' energy: -98.484
flat angles C4'-P-C4' energy: -92.664
flat angles P-C4'-P energy: -55.384
tors. eta vs tors. theta energy: -107.449
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: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -1218.015095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.015095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.139530 (E_RNA)
where:
Base-Base interactions energy: -792.310
where: short stacking energy: -340.094
Base-Backbone interact. energy: -0.500
local terms energy: -426.329796
where:
bonds (distance) C4'-P energy: -87.302
bonds (distance) P-C4' energy: -101.412
flat angles C4'-P-C4' energy: -76.932
flat angles P-C4'-P energy: -65.312
tors. eta vs tors. theta energy: -95.372
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: 1
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -1127.654333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.654333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.778118 (E_RNA)
where:
Base-Base interactions energy: -719.909
where: short stacking energy: -313.496
Base-Backbone interact. energy: -0.586
local terms energy: -408.283541
where:
bonds (distance) C4'-P energy: -82.771
bonds (distance) P-C4' energy: -78.044
flat angles C4'-P-C4' energy: -97.181
flat angles P-C4'-P energy: -59.331
tors. eta vs tors. theta energy: -90.957
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: 9, replica: 2
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -1051.560511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.560511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.203585 (E_RNA)
where:
Base-Base interactions energy: -682.359
where: short stacking energy: -303.078
Base-Backbone interact. energy: -1.587
local terms energy: -369.258414
where:
bonds (distance) C4'-P energy: -68.536
bonds (distance) P-C4' energy: -79.771
flat angles C4'-P-C4' energy: -94.210
flat angles P-C4'-P energy: -45.233
tors. eta vs tors. theta energy: -81.509
Dist. restrs. and SS energy: 1.643 (S_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: 178
Temperature: 1.350000
Total energy: -1075.196115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.196115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.271525 (E_RNA)
where:
Base-Base interactions energy: -712.800
where: short stacking energy: -315.635
Base-Backbone interact. energy: 1.678
local terms energy: -365.149251
where:
bonds (distance) C4'-P energy: -72.186
bonds (distance) P-C4' energy: -69.401
flat angles C4'-P-C4' energy: -89.551
flat angles P-C4'-P energy: -45.791
tors. eta vs tors. theta energy: -88.220
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: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1741.125049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.125049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1742.018265 (E_RNA)
where:
Base-Base interactions energy: -1198.954
where: short stacking energy: -515.051
Base-Backbone interact. energy: -0.719
local terms energy: -542.345381
where:
bonds (distance) C4'-P energy: -99.191
bonds (distance) P-C4' energy: -99.209
flat angles C4'-P-C4' energy: -110.782
flat angles P-C4'-P energy: -76.409
tors. eta vs tors. theta energy: -156.754
Dist. restrs. and SS energy: 0.893 (S_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: 179
Temperature: 0.950000
Total energy: -1665.230987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.230987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.435848 (E_RNA)
where:
Base-Base interactions energy: -1138.473
where: short stacking energy: -495.429
Base-Backbone interact. energy: -1.236
local terms energy: -525.726584
where:
bonds (distance) C4'-P energy: -109.109
bonds (distance) P-C4' energy: -86.603
flat angles C4'-P-C4' energy: -106.249
flat angles P-C4'-P energy: -69.885
tors. eta vs tors. theta energy: -153.881
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: 3, replica: 10
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1561.655253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.655253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.332887 (E_RNA)
where:
Base-Base interactions energy: -1053.970
where: short stacking energy: -466.377
Base-Backbone interact. energy: -0.798
local terms energy: -508.564193
where:
bonds (distance) C4'-P energy: -82.215
bonds (distance) P-C4' energy: -97.931
flat angles C4'-P-C4' energy: -98.003
flat angles P-C4'-P energy: -78.298
tors. eta vs tors. theta energy: -152.117
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: 4, replica: 4
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1457.634578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.634578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.721876 (E_RNA)
where:
Base-Base interactions energy: -989.411
where: short stacking energy: -430.196
Base-Backbone interact. energy: 0.743
local terms energy: -470.053229
where:
bonds (distance) C4'-P energy: -88.967
bonds (distance) P-C4' energy: -90.679
flat angles C4'-P-C4' energy: -90.405
flat angles P-C4'-P energy: -65.697
tors. eta vs tors. theta energy: -134.305
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: 5, replica: 3
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1447.025173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.025173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.322193 (E_RNA)
where:
Base-Base interactions energy: -960.888
where: short stacking energy: -447.823
Base-Backbone interact. energy: 0.996
local terms energy: -488.430116
where:
bonds (distance) C4'-P energy: -89.054
bonds (distance) P-C4' energy: -83.246
flat angles C4'-P-C4' energy: -102.045
flat angles P-C4'-P energy: -74.646
tors. eta vs tors. theta energy: -139.438
Dist. restrs. and SS energy: 1.297 (S_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: 179
Temperature: 1.150000
Total energy: -1286.878270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.878270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.877847 (E_RNA)
where:
Base-Base interactions energy: -865.484
where: short stacking energy: -345.587
Base-Backbone interact. energy: -2.644
local terms energy: -420.749465
where:
bonds (distance) C4'-P energy: -83.726
bonds (distance) P-C4' energy: -72.899
flat angles C4'-P-C4' energy: -109.550
flat angles P-C4'-P energy: -55.881
tors. eta vs tors. theta energy: -98.693
Dist. restrs. and SS energy: 2.000 (S_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: 179
Temperature: 1.200000
Total energy: -1229.135321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.135321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.618481 (E_RNA)
where:
Base-Base interactions energy: -820.088
where: short stacking energy: -345.863
Base-Backbone interact. energy: 0.337
local terms energy: -410.868047
where:
bonds (distance) C4'-P energy: -83.674
bonds (distance) P-C4' energy: -86.788
flat angles C4'-P-C4' energy: -99.254
flat angles P-C4'-P energy: -49.303
tors. eta vs tors. theta energy: -91.848
Dist. restrs. and SS energy: 1.483 (S_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: 179
Temperature: 1.250000
Total energy: -1159.969227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.969227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.621133 (E_RNA)
where:
Base-Base interactions energy: -779.252
where: short stacking energy: -342.893
Base-Backbone interact. energy: -1.395
local terms energy: -380.974410
where:
bonds (distance) C4'-P energy: -62.318
bonds (distance) P-C4' energy: -74.391
flat angles C4'-P-C4' energy: -90.785
flat angles P-C4'-P energy: -63.345
tors. eta vs tors. theta energy: -90.134
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: 9, replica: 2
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -1051.148497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.148497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.254081 (E_RNA)
where:
Base-Base interactions energy: -716.443
where: short stacking energy: -297.285
Base-Backbone interact. energy: 9.154
local terms energy: -344.965231
where:
bonds (distance) C4'-P energy: -79.119
bonds (distance) P-C4' energy: -75.159
flat angles C4'-P-C4' energy: -69.472
flat angles P-C4'-P energy: -42.546
tors. eta vs tors. theta energy: -78.669
Dist. restrs. and SS energy: 1.106 (S_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: 179
Temperature: 1.350000
Total energy: -1054.769402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.769402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.033518 (E_RNA)
where:
Base-Base interactions energy: -698.210
where: short stacking energy: -297.498
Base-Backbone interact. energy: 1.195
local terms energy: -359.018804
where:
bonds (distance) C4'-P energy: -73.717
bonds (distance) P-C4' energy: -75.869
flat angles C4'-P-C4' energy: -76.497
flat angles P-C4'-P energy: -53.428
tors. eta vs tors. theta energy: -79.508
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: 1, replica: 8
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1729.396129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.396129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.490609 (E_RNA)
where:
Base-Base interactions energy: -1188.119
where: short stacking energy: -518.024
Base-Backbone interact. energy: -0.232
local terms energy: -542.140014
where:
bonds (distance) C4'-P energy: -103.135
bonds (distance) P-C4' energy: -88.378
flat angles C4'-P-C4' energy: -114.510
flat angles P-C4'-P energy: -80.766
tors. eta vs tors. theta energy: -155.351
Dist. restrs. and SS energy: 1.094 (S_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: 180
Temperature: 0.950000
Total energy: -1662.260782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.260782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.404467 (E_RNA)
where:
Base-Base interactions energy: -1126.426
where: short stacking energy: -486.197
Base-Backbone interact. energy: -0.974
local terms energy: -536.004295
where:
bonds (distance) C4'-P energy: -97.338
bonds (distance) P-C4' energy: -101.693
flat angles C4'-P-C4' energy: -101.082
flat angles P-C4'-P energy: -82.121
tors. eta vs tors. theta energy: -153.771
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: 3, replica: 10
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1565.219393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.219393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.733125 (E_RNA)
where:
Base-Base interactions energy: -1067.211
where: short stacking energy: -483.267
Base-Backbone interact. energy: -0.893
local terms energy: -498.629100
where:
bonds (distance) C4'-P energy: -88.643
bonds (distance) P-C4' energy: -97.388
flat angles C4'-P-C4' energy: -93.791
flat angles P-C4'-P energy: -67.736
tors. eta vs tors. theta energy: -151.072
Dist. restrs. and SS energy: 1.514 (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: 4
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1432.697422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.697422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.757138 (E_RNA)
where:
Base-Base interactions energy: -936.000
where: short stacking energy: -405.826
Base-Backbone interact. energy: -1.055
local terms energy: -496.702491
where:
bonds (distance) C4'-P energy: -94.741
bonds (distance) P-C4' energy: -94.185
flat angles C4'-P-C4' energy: -100.769
flat angles P-C4'-P energy: -76.545
tors. eta vs tors. theta energy: -130.462
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: 5, replica: 3
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1395.628898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.628898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.709075 (E_RNA)
where:
Base-Base interactions energy: -944.782
where: short stacking energy: -405.544
Base-Backbone interact. energy: -2.109
local terms energy: -449.817907
where:
bonds (distance) C4'-P energy: -81.303
bonds (distance) P-C4' energy: -86.596
flat angles C4'-P-C4' energy: -103.197
flat angles P-C4'-P energy: -52.755
tors. eta vs tors. theta energy: -125.966
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: 6, replica: 6
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -1318.671080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.671080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.122266 (E_RNA)
where:
Base-Base interactions energy: -889.446
where: short stacking energy: -369.287
Base-Backbone interact. energy: -0.665
local terms energy: -430.011450
where:
bonds (distance) C4'-P energy: -76.949
bonds (distance) P-C4' energy: -89.474
flat angles C4'-P-C4' energy: -99.510
flat angles P-C4'-P energy: -61.665
tors. eta vs tors. theta energy: -102.414
Dist. restrs. and SS energy: 1.451 (S_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: 180
Temperature: 1.200000
Total energy: -1236.299475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.299475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.012731 (E_RNA)
where:
Base-Base interactions energy: -816.351
where: short stacking energy: -346.891
Base-Backbone interact. energy: -2.226
local terms energy: -418.436084
where:
bonds (distance) C4'-P energy: -78.086
bonds (distance) P-C4' energy: -93.453
flat angles C4'-P-C4' energy: -97.343
flat angles P-C4'-P energy: -53.949
tors. eta vs tors. theta energy: -95.605
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: 1
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -1145.449115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.449115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.697038 (E_RNA)
where:
Base-Base interactions energy: -752.469
where: short stacking energy: -322.904
Base-Backbone interact. energy: 0.643
local terms energy: -394.870653
where:
bonds (distance) C4'-P energy: -72.968
bonds (distance) P-C4' energy: -85.458
flat angles C4'-P-C4' energy: -90.539
flat angles P-C4'-P energy: -55.965
tors. eta vs tors. theta energy: -89.940
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: 9, replica: 7
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -1057.465335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.465335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.374766 (E_RNA)
where:
Base-Base interactions energy: -711.912
where: short stacking energy: -324.089
Base-Backbone interact. energy: 1.649
local terms energy: -349.111150
where:
bonds (distance) C4'-P energy: -75.562
bonds (distance) P-C4' energy: -57.973
flat angles C4'-P-C4' energy: -89.177
flat angles P-C4'-P energy: -48.808
tors. eta vs tors. theta energy: -77.591
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -1000.021447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.021447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.848208 (E_RNA)
where:
Base-Base interactions energy: -667.641
where: short stacking energy: -282.336
Base-Backbone interact. energy: 1.795
local terms energy: -336.001369
where:
bonds (distance) C4'-P energy: -66.161
bonds (distance) P-C4' energy: -76.382
flat angles C4'-P-C4' energy: -77.051
flat angles P-C4'-P energy: -55.254
tors. eta vs tors. theta energy: -61.153
Dist. restrs. and SS energy: 1.827 (S_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: -1754.345599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.345599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.095448 (E_RNA)
where:
Base-Base interactions energy: -1228.249
where: short stacking energy: -533.894
Base-Backbone interact. energy: -1.306
local terms energy: -525.540523
where:
bonds (distance) C4'-P energy: -94.996
bonds (distance) P-C4' energy: -84.715
flat angles C4'-P-C4' energy: -112.576
flat angles P-C4'-P energy: -71.460
tors. eta vs tors. theta energy: -161.793
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: 2, replica: 9
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1646.882277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.882277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.024958 (E_RNA)
where:
Base-Base interactions energy: -1121.104
where: short stacking energy: -470.016
Base-Backbone interact. energy: 0.835
local terms energy: -527.755799
where:
bonds (distance) C4'-P energy: -95.431
bonds (distance) P-C4' energy: -98.673
flat angles C4'-P-C4' energy: -112.472
flat angles P-C4'-P energy: -71.499
tors. eta vs tors. theta energy: -149.680
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: 3, replica: 10
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1593.938253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.938253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.058660 (E_RNA)
where:
Base-Base interactions energy: -1086.229
where: short stacking energy: -466.668
Base-Backbone interact. energy: -0.730
local terms energy: -508.099183
where:
bonds (distance) C4'-P energy: -93.360
bonds (distance) P-C4' energy: -96.263
flat angles C4'-P-C4' energy: -99.334
flat angles P-C4'-P energy: -77.961
tors. eta vs tors. theta energy: -141.181
Dist. restrs. and SS energy: 1.120 (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: 4
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1448.283538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.283538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.324484 (E_RNA)
where:
Base-Base interactions energy: -982.143
where: short stacking energy: -446.316
Base-Backbone interact. energy: -0.684
local terms energy: -466.496773
where:
bonds (distance) C4'-P energy: -76.727
bonds (distance) P-C4' energy: -94.636
flat angles C4'-P-C4' energy: -98.833
flat angles P-C4'-P energy: -64.986
tors. eta vs tors. theta energy: -131.315
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: 181
Temperature: 1.100000
Total energy: -1422.895729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.895729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.396223 (E_RNA)
where:
Base-Base interactions energy: -967.952
where: short stacking energy: -395.578
Base-Backbone interact. energy: 2.021
local terms energy: -457.465873
where:
bonds (distance) C4'-P energy: -80.477
bonds (distance) P-C4' energy: -88.132
flat angles C4'-P-C4' energy: -105.245
flat angles P-C4'-P energy: -69.913
tors. eta vs tors. theta energy: -113.700
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: 6
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1282.880108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.880108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.078307 (E_RNA)
where:
Base-Base interactions energy: -841.622
where: short stacking energy: -350.140
Base-Backbone interact. energy: -2.938
local terms energy: -439.517625
where:
bonds (distance) C4'-P energy: -89.799
bonds (distance) P-C4' energy: -83.497
flat angles C4'-P-C4' energy: -91.365
flat angles P-C4'-P energy: -70.561
tors. eta vs tors. theta energy: -104.296
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: 7, replica: 5
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -1228.683470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.683470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.894169 (E_RNA)
where:
Base-Base interactions energy: -818.329
where: short stacking energy: -349.485
Base-Backbone interact. energy: -1.663
local terms energy: -409.902042
where:
bonds (distance) C4'-P energy: -77.979
bonds (distance) P-C4' energy: -82.238
flat angles C4'-P-C4' energy: -82.004
flat angles P-C4'-P energy: -69.124
tors. eta vs tors. theta energy: -98.558
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: 7
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -1123.465226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.465226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.393231 (E_RNA)
where:
Base-Base interactions energy: -735.261
where: short stacking energy: -313.658
Base-Backbone interact. energy: -1.836
local terms energy: -387.296910
where:
bonds (distance) C4'-P energy: -82.444
bonds (distance) P-C4' energy: -69.657
flat angles C4'-P-C4' energy: -90.500
flat angles P-C4'-P energy: -63.219
tors. eta vs tors. theta energy: -81.476
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: 9, replica: 1
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -1092.812349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.812349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.939454 (E_RNA)
where:
Base-Base interactions energy: -704.155
where: short stacking energy: -311.816
Base-Backbone interact. energy: -0.751
local terms energy: -390.034166
where:
bonds (distance) C4'-P energy: -79.458
bonds (distance) P-C4' energy: -83.912
flat angles C4'-P-C4' energy: -70.623
flat angles P-C4'-P energy: -65.170
tors. eta vs tors. theta energy: -90.871
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: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -997.513753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.513753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.336119 (E_RNA)
where:
Base-Base interactions energy: -644.400
where: short stacking energy: -264.815
Base-Backbone interact. energy: 0.590
local terms energy: -354.526529
where:
bonds (distance) C4'-P energy: -66.675
bonds (distance) P-C4' energy: -71.357
flat angles C4'-P-C4' energy: -92.209
flat angles P-C4'-P energy: -56.246
tors. eta vs tors. theta energy: -68.040
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: 1, replica: 8
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1730.773548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1730.773548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.723861 (E_RNA)
where:
Base-Base interactions energy: -1198.659
where: short stacking energy: -522.349
Base-Backbone interact. energy: -0.766
local terms energy: -532.298612
where:
bonds (distance) C4'-P energy: -94.585
bonds (distance) P-C4' energy: -91.986
flat angles C4'-P-C4' energy: -114.854
flat angles P-C4'-P energy: -68.559
tors. eta vs tors. theta energy: -162.314
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: 2, replica: 9
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1652.463146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.463146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.726670 (E_RNA)
where:
Base-Base interactions energy: -1112.018
where: short stacking energy: -486.161
Base-Backbone interact. energy: -0.928
local terms energy: -540.779936
where:
bonds (distance) C4'-P energy: -93.593
bonds (distance) P-C4' energy: -103.001
flat angles C4'-P-C4' energy: -112.771
flat angles P-C4'-P energy: -81.892
tors. eta vs tors. theta energy: -149.524
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: 3, replica: 10
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1627.333189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.333189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.502922 (E_RNA)
where:
Base-Base interactions energy: -1103.397
where: short stacking energy: -477.671
Base-Backbone interact. energy: -0.627
local terms energy: -524.479170
where:
bonds (distance) C4'-P energy: -90.618
bonds (distance) P-C4' energy: -86.299
flat angles C4'-P-C4' energy: -116.787
flat angles P-C4'-P energy: -74.950
tors. eta vs tors. theta energy: -155.826
Dist. restrs. and SS energy: 1.170 (S_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: -1418.733409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.733409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.078510 (E_RNA)
where:
Base-Base interactions energy: -974.782
where: short stacking energy: -447.307
Base-Backbone interact. energy: -1.060
local terms energy: -444.236512
where:
bonds (distance) C4'-P energy: -75.908
bonds (distance) P-C4' energy: -83.756
flat angles C4'-P-C4' energy: -100.563
flat angles P-C4'-P energy: -64.324
tors. eta vs tors. theta energy: -119.686
Dist. restrs. and SS energy: 1.345 (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: 3
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1361.781215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.781215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.010037 (E_RNA)
where:
Base-Base interactions energy: -931.132
where: short stacking energy: -408.890
Base-Backbone interact. energy: 0.013
local terms energy: -431.890864
where:
bonds (distance) C4'-P energy: -88.545
bonds (distance) P-C4' energy: -86.672
flat angles C4'-P-C4' energy: -78.474
flat angles P-C4'-P energy: -56.636
tors. eta vs tors. theta energy: -121.563
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: 6, replica: 6
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -1311.185705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.185705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.564872 (E_RNA)
where:
Base-Base interactions energy: -866.196
where: short stacking energy: -381.660
Base-Backbone interact. energy: -2.047
local terms energy: -444.321816
where:
bonds (distance) C4'-P energy: -81.167
bonds (distance) P-C4' energy: -95.104
flat angles C4'-P-C4' energy: -101.056
flat angles P-C4'-P energy: -61.659
tors. eta vs tors. theta energy: -105.335
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: 7, replica: 7
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -1151.515846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.515846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.938097 (E_RNA)
where:
Base-Base interactions energy: -738.899
where: short stacking energy: -335.866
Base-Backbone interact. energy: -0.054
local terms energy: -412.985312
where:
bonds (distance) C4'-P energy: -82.545
bonds (distance) P-C4' energy: -86.566
flat angles C4'-P-C4' energy: -96.731
flat angles P-C4'-P energy: -50.708
tors. eta vs tors. theta energy: -96.435
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: 8, replica: 5
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -1198.078278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.078278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.632970 (E_RNA)
where:
Base-Base interactions energy: -806.061
where: short stacking energy: -361.735
Base-Backbone interact. energy: -1.172
local terms energy: -392.400664
where:
bonds (distance) C4'-P energy: -59.647
bonds (distance) P-C4' energy: -85.149
flat angles C4'-P-C4' energy: -93.573
flat angles P-C4'-P energy: -53.647
tors. eta vs tors. theta energy: -100.384
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: 1
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -1117.187685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.187685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.527982 (E_RNA)
where:
Base-Base interactions energy: -726.133
where: short stacking energy: -314.229
Base-Backbone interact. energy: -1.652
local terms energy: -390.743487
where:
bonds (distance) C4'-P energy: -85.001
bonds (distance) P-C4' energy: -78.814
flat angles C4'-P-C4' energy: -85.909
flat angles P-C4'-P energy: -60.296
tors. eta vs tors. theta energy: -80.723
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: 10, replica: 2
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -1014.689723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.689723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.000167 (E_RNA)
where:
Base-Base interactions energy: -661.556
where: short stacking energy: -268.179
Base-Backbone interact. energy: -1.400
local terms energy: -353.044343
where:
bonds (distance) C4'-P energy: -85.447
bonds (distance) P-C4' energy: -76.920
flat angles C4'-P-C4' energy: -85.081
flat angles P-C4'-P energy: -42.933
tors. eta vs tors. theta energy: -62.663
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: 1, replica: 8
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1754.756852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.756852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.436028 (E_RNA)
where:
Base-Base interactions energy: -1204.707
where: short stacking energy: -544.372
Base-Backbone interact. energy: -1.450
local terms energy: -550.278927
where:
bonds (distance) C4'-P energy: -92.557
bonds (distance) P-C4' energy: -100.294
flat angles C4'-P-C4' energy: -118.263
flat angles P-C4'-P energy: -75.180
tors. eta vs tors. theta energy: -163.985
Dist. restrs. and SS energy: 1.679 (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: 9
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1674.870466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.870466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.976525 (E_RNA)
where:
Base-Base interactions energy: -1159.347
where: short stacking energy: -494.045
Base-Backbone interact. energy: -2.417
local terms energy: -514.211817
where:
bonds (distance) C4'-P energy: -94.579
bonds (distance) P-C4' energy: -80.961
flat angles C4'-P-C4' energy: -107.716
flat angles P-C4'-P energy: -76.824
tors. eta vs tors. theta energy: -154.132
Dist. restrs. and SS energy: 1.106 (S_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: 183
Temperature: 1.000000
Total energy: -1551.328351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.328351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.271209 (E_RNA)
where:
Base-Base interactions energy: -1030.658
where: short stacking energy: -473.136
Base-Backbone interact. energy: 5.115
local terms energy: -526.728092
where:
bonds (distance) C4'-P energy: -101.196
bonds (distance) P-C4' energy: -81.384
flat angles C4'-P-C4' energy: -118.359
flat angles P-C4'-P energy: -79.086
tors. eta vs tors. theta energy: -146.704
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: 4, replica: 4
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1421.841261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.841261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.307000 (E_RNA)
where:
Base-Base interactions energy: -931.352
where: short stacking energy: -428.133
Base-Backbone interact. energy: -0.532
local terms energy: -491.423609
where:
bonds (distance) C4'-P energy: -96.531
bonds (distance) P-C4' energy: -79.757
flat angles C4'-P-C4' energy: -110.844
flat angles P-C4'-P energy: -70.258
tors. eta vs tors. theta energy: -134.034
Dist. restrs. and SS energy: 1.466 (S_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: 183
Temperature: 1.100000
Total energy: -1307.721098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.721098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.703107 (E_RNA)
where:
Base-Base interactions energy: -884.110
where: short stacking energy: -385.175
Base-Backbone interact. energy: -0.083
local terms energy: -424.510213
where:
bonds (distance) C4'-P energy: -97.908
bonds (distance) P-C4' energy: -76.366
flat angles C4'-P-C4' energy: -89.549
flat angles P-C4'-P energy: -56.605
tors. eta vs tors. theta energy: -104.082
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: 6, replica: 6
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -1288.832947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.832947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.114847 (E_RNA)
where:
Base-Base interactions energy: -866.659
where: short stacking energy: -382.992
Base-Backbone interact. energy: -0.407
local terms energy: -423.049169
where:
bonds (distance) C4'-P energy: -89.851
bonds (distance) P-C4' energy: -87.706
flat angles C4'-P-C4' energy: -91.288
flat angles P-C4'-P energy: -48.008
tors. eta vs tors. theta energy: -106.196
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: 7
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -1168.297185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.297185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.828847 (E_RNA)
where:
Base-Base interactions energy: -747.853
where: short stacking energy: -344.793
Base-Backbone interact. energy: 0.237
local terms energy: -422.211944
where:
bonds (distance) C4'-P energy: -81.164
bonds (distance) P-C4' energy: -86.999
flat angles C4'-P-C4' energy: -104.123
flat angles P-C4'-P energy: -54.023
tors. eta vs tors. theta energy: -95.903
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: 5
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -1205.041743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.041743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.930194 (E_RNA)
where:
Base-Base interactions energy: -804.036
where: short stacking energy: -354.025
Base-Backbone interact. energy: -0.227
local terms energy: -401.667460
where:
bonds (distance) C4'-P energy: -77.733
bonds (distance) P-C4' energy: -72.831
flat angles C4'-P-C4' energy: -96.459
flat angles P-C4'-P energy: -59.925
tors. eta vs tors. theta energy: -94.720
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: 9, replica: 1
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -1067.022886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.022886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.010716 (E_RNA)
where:
Base-Base interactions energy: -727.586
where: short stacking energy: -316.284
Base-Backbone interact. energy: 0.167
local terms energy: -341.591760
where:
bonds (distance) C4'-P energy: -75.895
bonds (distance) P-C4' energy: -82.854
flat angles C4'-P-C4' energy: -75.005
flat angles P-C4'-P energy: -39.927
tors. eta vs tors. theta energy: -67.911
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -1021.395300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.861785 (E_RNA)
where:
Base-Base interactions energy: -666.481
where: short stacking energy: -277.443
Base-Backbone interact. energy: -0.628
local terms energy: -354.753001
where:
bonds (distance) C4'-P energy: -73.267
bonds (distance) P-C4' energy: -81.178
flat angles C4'-P-C4' energy: -81.591
flat angles P-C4'-P energy: -51.084
tors. eta vs tors. theta energy: -67.633
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: 1, replica: 8
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1741.801314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.801314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1742.403085 (E_RNA)
where:
Base-Base interactions energy: -1224.793
where: short stacking energy: -519.141
Base-Backbone interact. energy: -1.735
local terms energy: -515.875051
where:
bonds (distance) C4'-P energy: -84.230
bonds (distance) P-C4' energy: -92.716
flat angles C4'-P-C4' energy: -116.264
flat angles P-C4'-P energy: -69.531
tors. eta vs tors. theta energy: -153.134
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: 9
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1666.024583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.024583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.816421 (E_RNA)
where:
Base-Base interactions energy: -1155.530
where: short stacking energy: -503.722
Base-Backbone interact. energy: -0.651
local terms energy: -510.634979
where:
bonds (distance) C4'-P energy: -100.185
bonds (distance) P-C4' energy: -80.628
flat angles C4'-P-C4' energy: -111.793
flat angles P-C4'-P energy: -63.974
tors. eta vs tors. theta energy: -154.055
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: 3, replica: 10
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1561.177075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.177075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.525924 (E_RNA)
where:
Base-Base interactions energy: -1047.818
where: short stacking energy: -471.413
Base-Backbone interact. energy: -0.392
local terms energy: -514.315499
where:
bonds (distance) C4'-P energy: -89.858
bonds (distance) P-C4' energy: -92.418
flat angles C4'-P-C4' energy: -109.588
flat angles P-C4'-P energy: -77.198
tors. eta vs tors. theta energy: -145.254
Dist. restrs. and SS energy: 1.349 (S_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: -1454.368123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.368123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.217489 (E_RNA)
where:
Base-Base interactions energy: -986.763
where: short stacking energy: -429.712
Base-Backbone interact. energy: -1.684
local terms energy: -466.770812
where:
bonds (distance) C4'-P energy: -84.729
bonds (distance) P-C4' energy: -80.681
flat angles C4'-P-C4' energy: -100.562
flat angles P-C4'-P energy: -76.094
tors. eta vs tors. theta energy: -124.704
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: 5, replica: 3
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1354.350081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.350081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.408155 (E_RNA)
where:
Base-Base interactions energy: -916.815
where: short stacking energy: -373.831
Base-Backbone interact. energy: 0.248
local terms energy: -438.841767
where:
bonds (distance) C4'-P energy: -73.353
bonds (distance) P-C4' energy: -88.059
flat angles C4'-P-C4' energy: -108.061
flat angles P-C4'-P energy: -61.659
tors. eta vs tors. theta energy: -107.711
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: 6, replica: 6
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -1279.043294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.043294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.045826 (E_RNA)
where:
Base-Base interactions energy: -857.029
where: short stacking energy: -388.766
Base-Backbone interact. energy: 2.280
local terms energy: -425.296680
where:
bonds (distance) C4'-P energy: -74.682
bonds (distance) P-C4' energy: -93.820
flat angles C4'-P-C4' energy: -94.519
flat angles P-C4'-P energy: -52.842
tors. eta vs tors. theta energy: -109.433
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: 7, replica: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -1175.874615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.874615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.408131 (E_RNA)
where:
Base-Base interactions energy: -772.549
where: short stacking energy: -348.960
Base-Backbone interact. energy: 0.159
local terms energy: -405.018073
where:
bonds (distance) C4'-P energy: -91.521
bonds (distance) P-C4' energy: -84.796
flat angles C4'-P-C4' energy: -82.485
flat angles P-C4'-P energy: -50.347
tors. eta vs tors. theta energy: -95.869
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: 8, replica: 5
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -1192.687445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.687445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.760386 (E_RNA)
where:
Base-Base interactions energy: -803.719
where: short stacking energy: -337.361
Base-Backbone interact. energy: -3.508
local terms energy: -387.533069
where:
bonds (distance) C4'-P energy: -72.297
bonds (distance) P-C4' energy: -82.842
flat angles C4'-P-C4' energy: -75.697
flat angles P-C4'-P energy: -64.449
tors. eta vs tors. theta energy: -92.247
Dist. restrs. and SS energy: 2.073 (S_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: -1097.731851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.731851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.018178 (E_RNA)
where:
Base-Base interactions energy: -712.319
where: short stacking energy: -309.423
Base-Backbone interact. energy: -0.585
local terms energy: -386.114133
where:
bonds (distance) C4'-P energy: -74.177
bonds (distance) P-C4' energy: -97.596
flat angles C4'-P-C4' energy: -82.576
flat angles P-C4'-P energy: -61.789
tors. eta vs tors. theta energy: -69.976
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: 10, replica: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -982.552202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.552202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.450414 (E_RNA)
where:
Base-Base interactions energy: -679.397
where: short stacking energy: -279.448
Base-Backbone interact. energy: 1.042
local terms energy: -307.095423
where:
bonds (distance) C4'-P energy: -70.518
bonds (distance) P-C4' energy: -67.519
flat angles C4'-P-C4' energy: -64.155
flat angles P-C4'-P energy: -48.891
tors. eta vs tors. theta energy: -56.012
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: 1, replica: 8
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1752.050445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1752.050445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.911697 (E_RNA)
where:
Base-Base interactions energy: -1215.056
where: short stacking energy: -534.163
Base-Backbone interact. energy: 0.207
local terms energy: -538.063350
where:
bonds (distance) C4'-P energy: -92.834
bonds (distance) P-C4' energy: -96.159
flat angles C4'-P-C4' energy: -116.207
flat angles P-C4'-P energy: -65.348
tors. eta vs tors. theta energy: -167.515
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: 2, replica: 9
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1656.473657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.473657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.066326 (E_RNA)
where:
Base-Base interactions energy: -1147.315
where: short stacking energy: -491.211
Base-Backbone interact. energy: -0.732
local terms energy: -510.019676
where:
bonds (distance) C4'-P energy: -84.569
bonds (distance) P-C4' energy: -88.349
flat angles C4'-P-C4' energy: -113.995
flat angles P-C4'-P energy: -75.629
tors. eta vs tors. theta energy: -147.478
Dist. restrs. and SS energy: 1.593 (S_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: 185
Temperature: 1.000000
Total energy: -1534.963493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.963493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.363933 (E_RNA)
where:
Base-Base interactions energy: -1035.235
where: short stacking energy: -455.336
Base-Backbone interact. energy: -2.105
local terms energy: -498.024138
where:
bonds (distance) C4'-P energy: -102.163
bonds (distance) P-C4' energy: -83.551
flat angles C4'-P-C4' energy: -109.376
flat angles P-C4'-P energy: -70.106
tors. eta vs tors. theta energy: -132.828
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: 4, replica: 4
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1429.204002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.204002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.809158 (E_RNA)
where:
Base-Base interactions energy: -950.310
where: short stacking energy: -421.036
Base-Backbone interact. energy: -0.720
local terms energy: -478.779260
where:
bonds (distance) C4'-P energy: -86.080
bonds (distance) P-C4' energy: -85.166
flat angles C4'-P-C4' energy: -108.529
flat angles P-C4'-P energy: -66.597
tors. eta vs tors. theta energy: -132.408
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: 5, replica: 3
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1321.997938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.997938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.255433 (E_RNA)
where:
Base-Base interactions energy: -896.009
where: short stacking energy: -391.174
Base-Backbone interact. energy: -2.285
local terms energy: -424.961976
where:
bonds (distance) C4'-P energy: -64.916
bonds (distance) P-C4' energy: -76.400
flat angles C4'-P-C4' energy: -99.407
flat angles P-C4'-P energy: -66.017
tors. eta vs tors. theta energy: -118.222
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: 6, replica: 6
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -1281.408076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.408076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.015987 (E_RNA)
where:
Base-Base interactions energy: -854.708
where: short stacking energy: -366.929
Base-Backbone interact. energy: -0.172
local terms energy: -427.136024
where:
bonds (distance) C4'-P energy: -71.642
bonds (distance) P-C4' energy: -85.377
flat angles C4'-P-C4' energy: -91.553
flat angles P-C4'-P energy: -71.465
tors. eta vs tors. theta energy: -107.099
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: 7
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -1172.276126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.276126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.789765 (E_RNA)
where:
Base-Base interactions energy: -735.023
where: short stacking energy: -333.530
Base-Backbone interact. energy: -0.767
local terms energy: -438.000071
where:
bonds (distance) C4'-P energy: -91.434
bonds (distance) P-C4' energy: -91.716
flat angles C4'-P-C4' energy: -100.367
flat angles P-C4'-P energy: -64.607
tors. eta vs tors. theta energy: -89.876
Dist. restrs. and SS energy: 1.514 (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: 1
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -1150.363380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.363380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.482957 (E_RNA)
where:
Base-Base interactions energy: -760.992
where: short stacking energy: -317.345
Base-Backbone interact. energy: -2.119
local terms energy: -388.371771
where:
bonds (distance) C4'-P energy: -75.107
bonds (distance) P-C4' energy: -91.017
flat angles C4'-P-C4' energy: -82.937
flat angles P-C4'-P energy: -61.930
tors. eta vs tors. theta energy: -77.380
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -1129.615894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.615894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.141979 (E_RNA)
where:
Base-Base interactions energy: -728.930
where: short stacking energy: -301.232
Base-Backbone interact. energy: 1.002
local terms energy: -404.214654
where:
bonds (distance) C4'-P energy: -89.703
bonds (distance) P-C4' energy: -81.849
flat angles C4'-P-C4' energy: -87.970
flat angles P-C4'-P energy: -58.335
tors. eta vs tors. theta energy: -86.358
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: 10, replica: 2
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -1023.655742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.403065 (E_RNA)
where:
Base-Base interactions energy: -668.936
where: short stacking energy: -283.972
Base-Backbone interact. energy: -1.264
local terms energy: -355.202738
where:
bonds (distance) C4'-P energy: -74.452
bonds (distance) P-C4' energy: -83.140
flat angles C4'-P-C4' energy: -74.814
flat angles P-C4'-P energy: -56.553
tors. eta vs tors. theta energy: -66.243
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: 1, replica: 8
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1747.168683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.168683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.370261 (E_RNA)
where:
Base-Base interactions energy: -1209.316
where: short stacking energy: -531.498
Base-Backbone interact. energy: -0.138
local terms energy: -538.915950
where:
bonds (distance) C4'-P energy: -95.820
bonds (distance) P-C4' energy: -100.879
flat angles C4'-P-C4' energy: -107.779
flat angles P-C4'-P energy: -68.615
tors. eta vs tors. theta energy: -165.823
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: 2, replica: 9
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1673.989250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.989250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.872379 (E_RNA)
where:
Base-Base interactions energy: -1154.070
where: short stacking energy: -483.441
Base-Backbone interact. energy: -0.987
local terms energy: -519.815478
where:
bonds (distance) C4'-P energy: -88.681
bonds (distance) P-C4' energy: -99.752
flat angles C4'-P-C4' energy: -115.530
flat angles P-C4'-P energy: -65.832
tors. eta vs tors. theta energy: -150.021
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: 3, replica: 10
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1513.148281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.148281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.738695 (E_RNA)
where:
Base-Base interactions energy: -1039.731
where: short stacking energy: -441.706
Base-Backbone interact. energy: -0.263
local terms energy: -473.745041
where:
bonds (distance) C4'-P energy: -80.449
bonds (distance) P-C4' energy: -94.429
flat angles C4'-P-C4' energy: -101.398
flat angles P-C4'-P energy: -67.520
tors. eta vs tors. theta energy: -129.949
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: 4
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1437.620540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.620540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.488743 (E_RNA)
where:
Base-Base interactions energy: -957.960
where: short stacking energy: -408.371
Base-Backbone interact. energy: -0.839
local terms energy: -480.689289
where:
bonds (distance) C4'-P energy: -87.474
bonds (distance) P-C4' energy: -103.176
flat angles C4'-P-C4' energy: -106.963
flat angles P-C4'-P energy: -60.254
tors. eta vs tors. theta energy: -122.822
Dist. restrs. and SS energy: 1.868 (S_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: 186
Temperature: 1.100000
Total energy: -1366.026860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.026860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.400528 (E_RNA)
where:
Base-Base interactions energy: -901.806
where: short stacking energy: -385.451
Base-Backbone interact. energy: 3.976
local terms energy: -469.570069
where:
bonds (distance) C4'-P energy: -86.874
bonds (distance) P-C4' energy: -92.781
flat angles C4'-P-C4' energy: -103.664
flat angles P-C4'-P energy: -67.859
tors. eta vs tors. theta energy: -118.391
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: 6, replica: 3
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1285.803924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.803924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.497899 (E_RNA)
where:
Base-Base interactions energy: -861.122
where: short stacking energy: -377.071
Base-Backbone interact. energy: 0.784
local terms energy: -426.159905
where:
bonds (distance) C4'-P energy: -86.842
bonds (distance) P-C4' energy: -91.602
flat angles C4'-P-C4' energy: -87.295
flat angles P-C4'-P energy: -60.906
tors. eta vs tors. theta energy: -99.515
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: 7, replica: 1
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -1212.189876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.189876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.735887 (E_RNA)
where:
Base-Base interactions energy: -804.489
where: short stacking energy: -353.248
Base-Backbone interact. energy: -2.026
local terms energy: -407.220626
where:
bonds (distance) C4'-P energy: -72.713
bonds (distance) P-C4' energy: -98.614
flat angles C4'-P-C4' energy: -100.297
flat angles P-C4'-P energy: -40.061
tors. eta vs tors. theta energy: -95.535
Dist. restrs. and SS energy: 1.546 (S_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: 186
Temperature: 1.250000
Total energy: -1118.863944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.863944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.742023 (E_RNA)
where:
Base-Base interactions energy: -752.594
where: short stacking energy: -332.346
Base-Backbone interact. energy: 0.915
local terms energy: -369.062900
where:
bonds (distance) C4'-P energy: -62.983
bonds (distance) P-C4' energy: -72.144
flat angles C4'-P-C4' energy: -93.694
flat angles P-C4'-P energy: -54.785
tors. eta vs tors. theta energy: -85.458
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -1108.117279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.117279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.903783 (E_RNA)
where:
Base-Base interactions energy: -753.160
where: short stacking energy: -324.157
Base-Backbone interact. energy: -1.004
local terms energy: -355.739406
where:
bonds (distance) C4'-P energy: -71.873
bonds (distance) P-C4' energy: -74.116
flat angles C4'-P-C4' energy: -74.553
flat angles P-C4'-P energy: -47.986
tors. eta vs tors. theta energy: -87.211
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -1011.287367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.287367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.074393 (E_RNA)
where:
Base-Base interactions energy: -679.877
where: short stacking energy: -278.118
Base-Backbone interact. energy: -2.916
local terms energy: -331.281833
where:
bonds (distance) C4'-P energy: -63.248
bonds (distance) P-C4' energy: -81.178
flat angles C4'-P-C4' energy: -79.779
flat angles P-C4'-P energy: -44.624
tors. eta vs tors. theta energy: -62.453
Dist. restrs. and SS energy: 2.787 (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: 8
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1768.771679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.771679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1770.642781 (E_RNA)
where:
Base-Base interactions energy: -1219.394
where: short stacking energy: -533.243
Base-Backbone interact. energy: -1.452
local terms energy: -549.796130
where:
bonds (distance) C4'-P energy: -94.579
bonds (distance) P-C4' energy: -102.204
flat angles C4'-P-C4' energy: -109.695
flat angles P-C4'-P energy: -82.953
tors. eta vs tors. theta energy: -160.366
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: 2, replica: 9
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1681.414689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.414689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.457689 (E_RNA)
where:
Base-Base interactions energy: -1148.772
where: short stacking energy: -479.058
Base-Backbone interact. energy: -1.917
local terms energy: -531.768423
where:
bonds (distance) C4'-P energy: -89.827
bonds (distance) P-C4' energy: -105.633
flat angles C4'-P-C4' energy: -111.285
flat angles P-C4'-P energy: -78.851
tors. eta vs tors. theta energy: -146.172
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: 3, replica: 10
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1583.175290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.175290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.458369 (E_RNA)
where:
Base-Base interactions energy: -1093.989
where: short stacking energy: -489.611
Base-Backbone interact. energy: 0.026
local terms energy: -489.495236
where:
bonds (distance) C4'-P energy: -71.249
bonds (distance) P-C4' energy: -80.707
flat angles C4'-P-C4' energy: -113.729
flat angles P-C4'-P energy: -70.004
tors. eta vs tors. theta energy: -153.805
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: 4, replica: 4
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1425.423486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.423486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.205398 (E_RNA)
where:
Base-Base interactions energy: -945.759
where: short stacking energy: -422.125
Base-Backbone interact. energy: 0.453
local terms energy: -481.900153
where:
bonds (distance) C4'-P energy: -89.297
bonds (distance) P-C4' energy: -95.221
flat angles C4'-P-C4' energy: -98.031
flat angles P-C4'-P energy: -80.539
tors. eta vs tors. theta energy: -118.812
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: 5, replica: 6
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1371.303792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.303792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.028096 (E_RNA)
where:
Base-Base interactions energy: -928.272
where: short stacking energy: -406.034
Base-Backbone interact. energy: -3.361
local terms energy: -440.394189
where:
bonds (distance) C4'-P energy: -82.115
bonds (distance) P-C4' energy: -79.084
flat angles C4'-P-C4' energy: -102.092
flat angles P-C4'-P energy: -57.543
tors. eta vs tors. theta energy: -119.560
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: 6, replica: 3
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -1270.573849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.573849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.909089 (E_RNA)
where:
Base-Base interactions energy: -836.497
where: short stacking energy: -362.039
Base-Backbone interact. energy: -1.866
local terms energy: -432.545311
where:
bonds (distance) C4'-P energy: -90.678
bonds (distance) P-C4' energy: -82.789
flat angles C4'-P-C4' energy: -93.986
flat angles P-C4'-P energy: -68.472
tors. eta vs tors. theta energy: -96.620
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: 7, replica: 1
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -1191.176664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.176664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.363545 (E_RNA)
where:
Base-Base interactions energy: -786.542
where: short stacking energy: -327.663
Base-Backbone interact. energy: -2.199
local terms energy: -403.622309
where:
bonds (distance) C4'-P energy: -78.006
bonds (distance) P-C4' energy: -76.118
flat angles C4'-P-C4' energy: -95.703
flat angles P-C4'-P energy: -59.831
tors. eta vs tors. theta energy: -93.964
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: 7
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -1122.659135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.659135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.511833 (E_RNA)
where:
Base-Base interactions energy: -732.570
where: short stacking energy: -304.078
Base-Backbone interact. energy: 0.134
local terms energy: -393.076307
where:
bonds (distance) C4'-P energy: -75.703
bonds (distance) P-C4' energy: -96.440
flat angles C4'-P-C4' energy: -82.933
flat angles P-C4'-P energy: -63.242
tors. eta vs tors. theta energy: -74.759
Dist. restrs. and SS energy: 2.853 (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: 5
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -1119.027151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.027151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.783820 (E_RNA)
where:
Base-Base interactions energy: -751.612
where: short stacking energy: -291.782
Base-Backbone interact. energy: -0.286
local terms energy: -368.885619
where:
bonds (distance) C4'-P energy: -63.256
bonds (distance) P-C4' energy: -73.996
flat angles C4'-P-C4' energy: -84.783
flat angles P-C4'-P energy: -61.033
tors. eta vs tors. theta energy: -85.817
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: 10, replica: 2
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -1032.176415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.176415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.186923 (E_RNA)
where:
Base-Base interactions energy: -698.724
where: short stacking energy: -299.071
Base-Backbone interact. energy: 2.236
local terms energy: -336.698316
where:
bonds (distance) C4'-P energy: -63.621
bonds (distance) P-C4' energy: -84.588
flat angles C4'-P-C4' energy: -86.782
flat angles P-C4'-P energy: -37.345
tors. eta vs tors. theta energy: -64.361
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: 1, replica: 8
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1767.708568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.708568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.976414 (E_RNA)
where:
Base-Base interactions energy: -1241.206
where: short stacking energy: -520.382
Base-Backbone interact. energy: -1.707
local terms energy: -526.063364
where:
bonds (distance) C4'-P energy: -95.724
bonds (distance) P-C4' energy: -88.520
flat angles C4'-P-C4' energy: -112.537
flat angles P-C4'-P energy: -67.158
tors. eta vs tors. theta energy: -162.124
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: 9
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1673.894413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.894413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.572117 (E_RNA)
where:
Base-Base interactions energy: -1148.253
where: short stacking energy: -511.352
Base-Backbone interact. energy: -0.016
local terms energy: -526.303324
where:
bonds (distance) C4'-P energy: -91.216
bonds (distance) P-C4' energy: -87.297
flat angles C4'-P-C4' energy: -114.923
flat angles P-C4'-P energy: -74.986
tors. eta vs tors. theta energy: -157.881
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: 3, replica: 10
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1548.514479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.514479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.722426 (E_RNA)
where:
Base-Base interactions energy: -1057.715
where: short stacking energy: -469.723
Base-Backbone interact. energy: -1.093
local terms energy: -490.914164
where:
bonds (distance) C4'-P energy: -89.824
bonds (distance) P-C4' energy: -83.477
flat angles C4'-P-C4' energy: -101.510
flat angles P-C4'-P energy: -72.908
tors. eta vs tors. theta energy: -143.195
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: 4, replica: 4
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1420.071430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.071430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.312344 (E_RNA)
where:
Base-Base interactions energy: -944.711
where: short stacking energy: -411.379
Base-Backbone interact. energy: -0.520
local terms energy: -476.081268
where:
bonds (distance) C4'-P energy: -86.328
bonds (distance) P-C4' energy: -82.826
flat angles C4'-P-C4' energy: -100.754
flat angles P-C4'-P energy: -77.698
tors. eta vs tors. theta energy: -128.476
Dist. restrs. and SS energy: 1.241 (S_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: 188
Temperature: 1.100000
Total energy: -1355.557155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.557155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.977645 (E_RNA)
where:
Base-Base interactions energy: -890.114
where: short stacking energy: -398.021
Base-Backbone interact. energy: -1.697
local terms energy: -464.166463
where:
bonds (distance) C4'-P energy: -80.154
bonds (distance) P-C4' energy: -95.824
flat angles C4'-P-C4' energy: -109.249
flat angles P-C4'-P energy: -55.553
tors. eta vs tors. theta energy: -123.385
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: 6
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -1347.363708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.363708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.232706 (E_RNA)
where:
Base-Base interactions energy: -899.899
where: short stacking energy: -372.986
Base-Backbone interact. energy: 0.171
local terms energy: -448.504745
where:
bonds (distance) C4'-P energy: -90.316
bonds (distance) P-C4' energy: -84.141
flat angles C4'-P-C4' energy: -87.941
flat angles P-C4'-P energy: -74.529
tors. eta vs tors. theta energy: -111.577
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: 7, replica: 1
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -1152.673449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.673449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.833404 (E_RNA)
where:
Base-Base interactions energy: -747.958
where: short stacking energy: -326.514
Base-Backbone interact. energy: 0.666
local terms energy: -406.541287
where:
bonds (distance) C4'-P energy: -67.883
bonds (distance) P-C4' energy: -93.623
flat angles C4'-P-C4' energy: -89.608
flat angles P-C4'-P energy: -62.863
tors. eta vs tors. theta energy: -92.564
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: 8, replica: 7
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -1177.185206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.185206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.874105 (E_RNA)
where:
Base-Base interactions energy: -773.296
where: short stacking energy: -354.951
Base-Backbone interact. energy: 0.688
local terms energy: -405.266090
where:
bonds (distance) C4'-P energy: -62.617
bonds (distance) P-C4' energy: -89.616
flat angles C4'-P-C4' energy: -99.448
flat angles P-C4'-P energy: -54.813
tors. eta vs tors. theta energy: -98.773
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: 9, replica: 5
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -1152.210187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.210187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.176278 (E_RNA)
where:
Base-Base interactions energy: -770.956
where: short stacking energy: -327.316
Base-Backbone interact. energy: 0.120
local terms energy: -382.340921
where:
bonds (distance) C4'-P energy: -76.838
bonds (distance) P-C4' energy: -89.867
flat angles C4'-P-C4' energy: -79.037
flat angles P-C4'-P energy: -46.947
tors. eta vs tors. theta energy: -89.652
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: 10, replica: 2
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -1029.268957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.268957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.641986 (E_RNA)
where:
Base-Base interactions energy: -691.696
where: short stacking energy: -301.296
Base-Backbone interact. energy: -1.002
local terms energy: -337.944238
where:
bonds (distance) C4'-P energy: -66.778
bonds (distance) P-C4' energy: -78.007
flat angles C4'-P-C4' energy: -71.712
flat angles P-C4'-P energy: -52.011
tors. eta vs tors. theta energy: -69.437
Dist. restrs. and SS energy: 1.373 (S_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: 189
Temperature: 0.900000
Total energy: -1756.876219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.876219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1758.336953 (E_RNA)
where:
Base-Base interactions energy: -1237.785
where: short stacking energy: -515.535
Base-Backbone interact. energy: -1.274
local terms energy: -519.278160
where:
bonds (distance) C4'-P energy: -106.211
bonds (distance) P-C4' energy: -85.064
flat angles C4'-P-C4' energy: -97.300
flat angles P-C4'-P energy: -74.733
tors. eta vs tors. theta energy: -155.971
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: 2, replica: 9
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1670.964838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.964838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.603711 (E_RNA)
where:
Base-Base interactions energy: -1125.816
where: short stacking energy: -505.247
Base-Backbone interact. energy: 1.829
local terms energy: -547.616818
where:
bonds (distance) C4'-P energy: -97.314
bonds (distance) P-C4' energy: -108.961
flat angles C4'-P-C4' energy: -106.168
flat angles P-C4'-P energy: -74.430
tors. eta vs tors. theta energy: -160.743
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: 10
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1593.179187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.182005 (E_RNA)
where:
Base-Base interactions energy: -1072.612
where: short stacking energy: -473.319
Base-Backbone interact. energy: -1.089
local terms energy: -520.481106
where:
bonds (distance) C4'-P energy: -96.102
bonds (distance) P-C4' energy: -94.261
flat angles C4'-P-C4' energy: -114.024
flat angles P-C4'-P energy: -66.304
tors. eta vs tors. theta energy: -149.791
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: 4, replica: 3
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1442.492187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.492187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.437710 (E_RNA)
where:
Base-Base interactions energy: -981.572
where: short stacking energy: -424.882
Base-Backbone interact. energy: -0.087
local terms energy: -461.778957
where:
bonds (distance) C4'-P energy: -86.022
bonds (distance) P-C4' energy: -89.036
flat angles C4'-P-C4' energy: -89.251
flat angles P-C4'-P energy: -67.300
tors. eta vs tors. theta energy: -130.169
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: 5, replica: 4
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1340.989217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.989217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.236862 (E_RNA)
where:
Base-Base interactions energy: -908.332
where: short stacking energy: -397.685
Base-Backbone interact. energy: 4.712
local terms energy: -439.617117
where:
bonds (distance) C4'-P energy: -82.861
bonds (distance) P-C4' energy: -83.629
flat angles C4'-P-C4' energy: -91.966
flat angles P-C4'-P energy: -58.551
tors. eta vs tors. theta energy: -122.610
Dist. restrs. and SS energy: 2.248 (S_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: 189
Temperature: 1.150000
Total energy: -1334.157741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.157741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.742083 (E_RNA)
where:
Base-Base interactions energy: -888.653
where: short stacking energy: -405.183
Base-Backbone interact. energy: -1.477
local terms energy: -444.612450
where:
bonds (distance) C4'-P energy: -75.563
bonds (distance) P-C4' energy: -80.946
flat angles C4'-P-C4' energy: -106.595
flat angles P-C4'-P energy: -65.791
tors. eta vs tors. theta energy: -115.718
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: 7, replica: 1
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -1179.824701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.824701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.640918 (E_RNA)
where:
Base-Base interactions energy: -775.264
where: short stacking energy: -364.446
Base-Backbone interact. energy: -1.229
local terms energy: -404.147453
where:
bonds (distance) C4'-P energy: -78.523
bonds (distance) P-C4' energy: -94.234
flat angles C4'-P-C4' energy: -87.642
flat angles P-C4'-P energy: -47.399
tors. eta vs tors. theta energy: -96.350
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: 8, replica: 7
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -1113.641965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.641965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.247560 (E_RNA)
where:
Base-Base interactions energy: -744.230
where: short stacking energy: -326.751
Base-Backbone interact. energy: -1.287
local terms energy: -368.730203
where:
bonds (distance) C4'-P energy: -78.063
bonds (distance) P-C4' energy: -73.789
flat angles C4'-P-C4' energy: -79.655
flat angles P-C4'-P energy: -53.935
tors. eta vs tors. theta energy: -83.288
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: 9, replica: 5
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -1105.268832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.268832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.155498 (E_RNA)
where:
Base-Base interactions energy: -753.043
where: short stacking energy: -316.855
Base-Backbone interact. energy: -0.858
local terms energy: -353.254008
where:
bonds (distance) C4'-P energy: -66.167
bonds (distance) P-C4' energy: -84.424
flat angles C4'-P-C4' energy: -68.198
flat angles P-C4'-P energy: -59.673
tors. eta vs tors. theta energy: -74.791
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -1019.384647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.384647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.338940 (E_RNA)
where:
Base-Base interactions energy: -675.691
where: short stacking energy: -280.208
Base-Backbone interact. energy: -3.285
local terms energy: -341.363612
where:
bonds (distance) C4'-P energy: -75.679
bonds (distance) P-C4' energy: -74.727
flat angles C4'-P-C4' energy: -69.938
flat angles P-C4'-P energy: -60.610
tors. eta vs tors. theta energy: -60.410
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: 1, replica: 8
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1738.284083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.284083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.736266 (E_RNA)
where:
Base-Base interactions energy: -1219.352
where: short stacking energy: -537.086
Base-Backbone interact. energy: -1.436
local terms energy: -518.948235
where:
bonds (distance) C4'-P energy: -87.979
bonds (distance) P-C4' energy: -93.716
flat angles C4'-P-C4' energy: -107.433
flat angles P-C4'-P energy: -68.128
tors. eta vs tors. theta energy: -161.692
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: 2, replica: 9
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1658.552414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.552414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.297474 (E_RNA)
where:
Base-Base interactions energy: -1125.263
where: short stacking energy: -479.991
Base-Backbone interact. energy: -2.216
local terms energy: -531.818272
where:
bonds (distance) C4'-P energy: -107.676
bonds (distance) P-C4' energy: -91.233
flat angles C4'-P-C4' energy: -109.084
flat angles P-C4'-P energy: -73.042
tors. eta vs tors. theta energy: -150.783
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: 3, replica: 10
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1553.817737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.817737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.933162 (E_RNA)
where:
Base-Base interactions energy: -1045.921
where: short stacking energy: -466.002
Base-Backbone interact. energy: -0.528
local terms energy: -508.485082
where:
bonds (distance) C4'-P energy: -92.467
bonds (distance) P-C4' energy: -89.619
flat angles C4'-P-C4' energy: -113.592
flat angles P-C4'-P energy: -72.077
tors. eta vs tors. theta energy: -140.730
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: 4, replica: 3
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1488.102430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.102430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.072542 (E_RNA)
where:
Base-Base interactions energy: -1007.260
where: short stacking energy: -455.342
Base-Backbone interact. energy: -0.247
local terms energy: -481.565330
where:
bonds (distance) C4'-P energy: -81.823
bonds (distance) P-C4' energy: -89.230
flat angles C4'-P-C4' energy: -103.282
flat angles P-C4'-P energy: -70.542
tors. eta vs tors. theta energy: -136.688
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: 5, replica: 6
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1359.954271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.954271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.850827 (E_RNA)
where:
Base-Base interactions energy: -909.198
where: short stacking energy: -402.117
Base-Backbone interact. energy: -0.800
local terms energy: -451.852931
where:
bonds (distance) C4'-P energy: -82.912
bonds (distance) P-C4' energy: -81.451
flat angles C4'-P-C4' energy: -104.190
flat angles P-C4'-P energy: -60.671
tors. eta vs tors. theta energy: -122.628
Dist. restrs. and SS energy: 1.897 (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: 4
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -1311.509332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.509332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.508430 (E_RNA)
where:
Base-Base interactions energy: -856.951
where: short stacking energy: -361.406
Base-Backbone interact. energy: -1.918
local terms energy: -453.639012
where:
bonds (distance) C4'-P energy: -92.197
bonds (distance) P-C4' energy: -100.258
flat angles C4'-P-C4' energy: -106.706
flat angles P-C4'-P energy: -57.569
tors. eta vs tors. theta energy: -96.910
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: 7
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -1172.440557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.440557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.772576 (E_RNA)
where:
Base-Base interactions energy: -766.904
where: short stacking energy: -331.967
Base-Backbone interact. energy: 1.176
local terms energy: -408.044598
where:
bonds (distance) C4'-P energy: -66.251
bonds (distance) P-C4' energy: -85.082
flat angles C4'-P-C4' energy: -92.820
flat angles P-C4'-P energy: -80.415
tors. eta vs tors. theta energy: -83.477
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: 8, replica: 1
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -1091.849198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.849198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.710253 (E_RNA)
where:
Base-Base interactions energy: -730.147
where: short stacking energy: -307.281
Base-Backbone interact. energy: 0.594
local terms energy: -363.156970
where:
bonds (distance) C4'-P energy: -82.655
bonds (distance) P-C4' energy: -73.582
flat angles C4'-P-C4' energy: -90.463
flat angles P-C4'-P energy: -46.315
tors. eta vs tors. theta energy: -70.141
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: 9, replica: 5
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -1132.015006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.015006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.870195 (E_RNA)
where:
Base-Base interactions energy: -753.444
where: short stacking energy: -322.337
Base-Backbone interact. energy: -1.802
local terms energy: -377.623982
where:
bonds (distance) C4'-P energy: -85.803
bonds (distance) P-C4' energy: -84.563
flat angles C4'-P-C4' energy: -84.111
flat angles P-C4'-P energy: -42.967
tors. eta vs tors. theta energy: -80.179
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: 2
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -1014.124931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.124931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.009954 (E_RNA)
where:
Base-Base interactions energy: -672.157
where: short stacking energy: -287.637
Base-Backbone interact. energy: 0.223
local terms energy: -344.076080
where:
bonds (distance) C4'-P energy: -69.790
bonds (distance) P-C4' energy: -90.102
flat angles C4'-P-C4' energy: -73.296
flat angles P-C4'-P energy: -44.595
tors. eta vs tors. theta energy: -66.294
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: 1, replica: 8
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1737.310276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.310276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.457274 (E_RNA)
where:
Base-Base interactions energy: -1189.059
where: short stacking energy: -513.302
Base-Backbone interact. energy: -0.196
local terms energy: -549.201626
where:
bonds (distance) C4'-P energy: -105.298
bonds (distance) P-C4' energy: -90.387
flat angles C4'-P-C4' energy: -110.815
flat angles P-C4'-P energy: -79.800
tors. eta vs tors. theta energy: -162.901
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: 2, replica: 9
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1652.205706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.205706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.455794 (E_RNA)
where:
Base-Base interactions energy: -1140.732
where: short stacking energy: -494.868
Base-Backbone interact. energy: -0.014
local terms energy: -512.709824
where:
bonds (distance) C4'-P energy: -97.843
bonds (distance) P-C4' energy: -82.269
flat angles C4'-P-C4' energy: -101.053
flat angles P-C4'-P energy: -80.093
tors. eta vs tors. theta energy: -151.451
Dist. restrs. and SS energy: 1.250 (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: 10
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1525.468510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.468510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.578458 (E_RNA)
where:
Base-Base interactions energy: -1022.950
where: short stacking energy: -452.545
Base-Backbone interact. energy: -1.299
local terms energy: -502.330210
where:
bonds (distance) C4'-P energy: -91.519
bonds (distance) P-C4' energy: -102.418
flat angles C4'-P-C4' energy: -112.820
flat angles P-C4'-P energy: -65.265
tors. eta vs tors. theta energy: -130.308
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: 4, replica: 3
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1490.190963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.190963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.435663 (E_RNA)
where:
Base-Base interactions energy: -989.811
where: short stacking energy: -439.469
Base-Backbone interact. energy: -1.186
local terms energy: -500.439210
where:
bonds (distance) C4'-P energy: -98.274
bonds (distance) P-C4' energy: -96.508
flat angles C4'-P-C4' energy: -96.121
flat angles P-C4'-P energy: -72.938
tors. eta vs tors. theta energy: -136.599
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: 5, replica: 6
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1398.114528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.114528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.421620 (E_RNA)
where:
Base-Base interactions energy: -935.840
where: short stacking energy: -411.840
Base-Backbone interact. energy: -1.325
local terms energy: -462.256123
where:
bonds (distance) C4'-P energy: -94.165
bonds (distance) P-C4' energy: -84.475
flat angles C4'-P-C4' energy: -107.761
flat angles P-C4'-P energy: -58.884
tors. eta vs tors. theta energy: -116.970
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: 6, replica: 4
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -1320.696155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.696155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.120313 (E_RNA)
where:
Base-Base interactions energy: -898.784
where: short stacking energy: -392.176
Base-Backbone interact. energy: -0.194
local terms energy: -423.141611
where:
bonds (distance) C4'-P energy: -76.973
bonds (distance) P-C4' energy: -83.078
flat angles C4'-P-C4' energy: -96.443
flat angles P-C4'-P energy: -63.015
tors. eta vs tors. theta energy: -103.633
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: 7
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -1148.962205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.962205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.479380 (E_RNA)
where:
Base-Base interactions energy: -731.069
where: short stacking energy: -325.004
Base-Backbone interact. energy: -0.058
local terms energy: -418.352608
where:
bonds (distance) C4'-P energy: -93.677
bonds (distance) P-C4' energy: -87.207
flat angles C4'-P-C4' energy: -84.471
flat angles P-C4'-P energy: -60.042
tors. eta vs tors. theta energy: -92.956
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: 8, replica: 5
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -1181.573583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.573583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.204670 (E_RNA)
where:
Base-Base interactions energy: -789.273
where: short stacking energy: -330.488
Base-Backbone interact. energy: -1.349
local terms energy: -391.582240
where:
bonds (distance) C4'-P energy: -75.530
bonds (distance) P-C4' energy: -80.698
flat angles C4'-P-C4' energy: -99.413
flat angles P-C4'-P energy: -45.009
tors. eta vs tors. theta energy: -90.932
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: 1
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -1078.303848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.303848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.452477 (E_RNA)
where:
Base-Base interactions energy: -681.503
where: short stacking energy: -297.742
Base-Backbone interact. energy: 1.352
local terms energy: -400.302161
where:
bonds (distance) C4'-P energy: -84.549
bonds (distance) P-C4' energy: -92.556
flat angles C4'-P-C4' energy: -89.470
flat angles P-C4'-P energy: -57.659
tors. eta vs tors. theta energy: -76.068
Dist. restrs. and SS energy: 2.149 (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: 2
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -1049.179371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.179371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.118579 (E_RNA)
where:
Base-Base interactions energy: -689.628
where: short stacking energy: -304.869
Base-Backbone interact. energy: -1.515
local terms energy: -358.976063
where:
bonds (distance) C4'-P energy: -70.645
bonds (distance) P-C4' energy: -79.927
flat angles C4'-P-C4' energy: -85.297
flat angles P-C4'-P energy: -47.756
tors. eta vs tors. theta energy: -75.351
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: 1, replica: 8
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1737.108459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.108459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.570352 (E_RNA)
where:
Base-Base interactions energy: -1182.392
where: short stacking energy: -507.085
Base-Backbone interact. energy: -1.143
local terms energy: -555.035131
where:
bonds (distance) C4'-P energy: -99.382
bonds (distance) P-C4' energy: -94.540
flat angles C4'-P-C4' energy: -114.041
flat angles P-C4'-P energy: -78.684
tors. eta vs tors. theta energy: -168.388
Dist. restrs. and SS energy: 1.462 (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: 9
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1660.959470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.959470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.598497 (E_RNA)
where:
Base-Base interactions energy: -1138.772
where: short stacking energy: -497.691
Base-Backbone interact. energy: 0.525
local terms energy: -524.351589
where:
bonds (distance) C4'-P energy: -92.844
bonds (distance) P-C4' energy: -105.183
flat angles C4'-P-C4' energy: -102.027
flat angles P-C4'-P energy: -74.673
tors. eta vs tors. theta energy: -149.626
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: 3, replica: 3
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1549.939633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.939633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.370478 (E_RNA)
where:
Base-Base interactions energy: -1042.419
where: short stacking energy: -473.844
Base-Backbone interact. energy: -1.597
local terms energy: -507.354655
where:
bonds (distance) C4'-P energy: -93.197
bonds (distance) P-C4' energy: -97.155
flat angles C4'-P-C4' energy: -105.081
flat angles P-C4'-P energy: -72.426
tors. eta vs tors. theta energy: -139.496
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: 4, replica: 10
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1499.565465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.565465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.106021 (E_RNA)
where:
Base-Base interactions energy: -1025.478
where: short stacking energy: -437.548
Base-Backbone interact. energy: -1.388
local terms energy: -473.240492
where:
bonds (distance) C4'-P energy: -86.572
bonds (distance) P-C4' energy: -89.224
flat angles C4'-P-C4' energy: -95.660
flat angles P-C4'-P energy: -72.496
tors. eta vs tors. theta energy: -129.288
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: 6
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1378.305096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.305096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.815123 (E_RNA)
where:
Base-Base interactions energy: -911.292
where: short stacking energy: -416.443
Base-Backbone interact. energy: -0.711
local terms energy: -468.811836
where:
bonds (distance) C4'-P energy: -79.681
bonds (distance) P-C4' energy: -89.537
flat angles C4'-P-C4' energy: -99.362
flat angles P-C4'-P energy: -66.226
tors. eta vs tors. theta energy: -134.005
Dist. restrs. and SS energy: 2.510 (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: 4
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -1295.534161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.534161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.629920 (E_RNA)
where:
Base-Base interactions energy: -868.727
where: short stacking energy: -373.619
Base-Backbone interact. energy: 0.712
local terms energy: -428.614562
where:
bonds (distance) C4'-P energy: -87.254
bonds (distance) P-C4' energy: -86.276
flat angles C4'-P-C4' energy: -95.725
flat angles P-C4'-P energy: -48.626
tors. eta vs tors. theta energy: -110.733
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: 7, replica: 5
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -1176.301624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.301624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.810596 (E_RNA)
where:
Base-Base interactions energy: -756.866
where: short stacking energy: -328.927
Base-Backbone interact. energy: -1.954
local terms energy: -418.990942
where:
bonds (distance) C4'-P energy: -94.131
bonds (distance) P-C4' energy: -90.646
flat angles C4'-P-C4' energy: -88.062
flat angles P-C4'-P energy: -67.733
tors. eta vs tors. theta energy: -78.419
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: 8, replica: 7
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -1150.015283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.015283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.193247 (E_RNA)
where:
Base-Base interactions energy: -752.491
where: short stacking energy: -334.151
Base-Backbone interact. energy: -0.484
local terms energy: -398.218113
where:
bonds (distance) C4'-P energy: -94.323
bonds (distance) P-C4' energy: -79.848
flat angles C4'-P-C4' energy: -87.056
flat angles P-C4'-P energy: -53.514
tors. eta vs tors. theta energy: -83.477
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: 9, replica: 2
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -1082.213951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.213951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.095083 (E_RNA)
where:
Base-Base interactions energy: -709.752
where: short stacking energy: -304.268
Base-Backbone interact. energy: 0.215
local terms energy: -374.557718
where:
bonds (distance) C4'-P energy: -83.489
bonds (distance) P-C4' energy: -91.225
flat angles C4'-P-C4' energy: -76.904
flat angles P-C4'-P energy: -49.499
tors. eta vs tors. theta energy: -73.441
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: 10, replica: 1
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -1051.008071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.008071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.227873 (E_RNA)
where:
Base-Base interactions energy: -676.478
where: short stacking energy: -282.974
Base-Backbone interact. energy: -1.356
local terms energy: -374.394379
where:
bonds (distance) C4'-P energy: -86.520
bonds (distance) P-C4' energy: -88.148
flat angles C4'-P-C4' energy: -74.186
flat angles P-C4'-P energy: -54.660
tors. eta vs tors. theta energy: -70.880
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: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1741.760645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.760645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1742.098723 (E_RNA)
where:
Base-Base interactions energy: -1204.351
where: short stacking energy: -528.637
Base-Backbone interact. energy: -1.582
local terms energy: -536.165275
where:
bonds (distance) C4'-P energy: -97.520
bonds (distance) P-C4' energy: -96.271
flat angles C4'-P-C4' energy: -106.433
flat angles P-C4'-P energy: -67.914
tors. eta vs tors. theta energy: -168.027
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: 2, replica: 9
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1676.122057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.122057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.808718 (E_RNA)
where:
Base-Base interactions energy: -1152.638
where: short stacking energy: -514.588
Base-Backbone interact. energy: -0.986
local terms energy: -523.185263
where:
bonds (distance) C4'-P energy: -84.539
bonds (distance) P-C4' energy: -98.147
flat angles C4'-P-C4' energy: -106.927
flat angles P-C4'-P energy: -70.962
tors. eta vs tors. theta energy: -162.610
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: 3, replica: 3
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1578.639971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.639971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.751574 (E_RNA)
where:
Base-Base interactions energy: -1063.882
where: short stacking energy: -495.577
Base-Backbone interact. energy: 1.371
local terms energy: -517.240424
where:
bonds (distance) C4'-P energy: -82.137
bonds (distance) P-C4' energy: -95.937
flat angles C4'-P-C4' energy: -116.127
flat angles P-C4'-P energy: -80.943
tors. eta vs tors. theta energy: -142.097
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: 10
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1486.690797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.690797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.577215 (E_RNA)
where:
Base-Base interactions energy: -1023.634
where: short stacking energy: -437.846
Base-Backbone interact. energy: -0.082
local terms energy: -463.860656
where:
bonds (distance) C4'-P energy: -81.112
bonds (distance) P-C4' energy: -91.644
flat angles C4'-P-C4' energy: -101.121
flat angles P-C4'-P energy: -66.011
tors. eta vs tors. theta energy: -123.973
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: 5, replica: 6
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1366.622744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.622744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.957425 (E_RNA)
where:
Base-Base interactions energy: -907.913
where: short stacking energy: -396.675
Base-Backbone interact. energy: 0.963
local terms energy: -461.007199
where:
bonds (distance) C4'-P energy: -94.405
bonds (distance) P-C4' energy: -92.658
flat angles C4'-P-C4' energy: -87.970
flat angles P-C4'-P energy: -62.444
tors. eta vs tors. theta energy: -123.530
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: 4
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -1287.410815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.410815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.138108 (E_RNA)
where:
Base-Base interactions energy: -890.126
where: short stacking energy: -381.376
Base-Backbone interact. energy: 4.366
local terms energy: -403.378007
where:
bonds (distance) C4'-P energy: -81.721
bonds (distance) P-C4' energy: -79.153
flat angles C4'-P-C4' energy: -86.655
flat angles P-C4'-P energy: -56.815
tors. eta vs tors. theta energy: -99.033
Dist. restrs. and SS energy: 1.727 (S_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: 193
Temperature: 1.200000
Total energy: -1147.633922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.633922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.271727 (E_RNA)
where:
Base-Base interactions energy: -746.750
where: short stacking energy: -343.870
Base-Backbone interact. energy: -1.256
local terms energy: -401.266275
where:
bonds (distance) C4'-P energy: -81.360
bonds (distance) P-C4' energy: -75.800
flat angles C4'-P-C4' energy: -91.708
flat angles P-C4'-P energy: -67.119
tors. eta vs tors. theta energy: -85.279
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: 7
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -1115.630238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.630238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.615936 (E_RNA)
where:
Base-Base interactions energy: -755.460
where: short stacking energy: -321.582
Base-Backbone interact. energy: -1.527
local terms energy: -359.628494
where:
bonds (distance) C4'-P energy: -61.700
bonds (distance) P-C4' energy: -82.998
flat angles C4'-P-C4' energy: -83.141
flat angles P-C4'-P energy: -47.877
tors. eta vs tors. theta energy: -83.913
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: 9, replica: 2
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -1069.688094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.688094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.188384 (E_RNA)
where:
Base-Base interactions energy: -698.246
where: short stacking energy: -298.007
Base-Backbone interact. energy: 1.226
local terms energy: -374.167697
where:
bonds (distance) C4'-P energy: -66.952
bonds (distance) P-C4' energy: -93.303
flat angles C4'-P-C4' energy: -90.346
flat angles P-C4'-P energy: -54.050
tors. eta vs tors. theta energy: -69.518
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: 10, replica: 1
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -1045.130265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.130265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.114475 (E_RNA)
where:
Base-Base interactions energy: -699.822
where: short stacking energy: -281.899
Base-Backbone interact. energy: 0.527
local terms energy: -347.819924
where:
bonds (distance) C4'-P energy: -59.005
bonds (distance) P-C4' energy: -74.930
flat angles C4'-P-C4' energy: -78.356
flat angles P-C4'-P energy: -61.387
tors. eta vs tors. theta energy: -74.142
Dist. restrs. and SS energy: 1.984 (S_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: -1732.596921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.596921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.696288 (E_RNA)
where:
Base-Base interactions energy: -1184.230
where: short stacking energy: -530.700
Base-Backbone interact. energy: -1.832
local terms energy: -547.634252
where:
bonds (distance) C4'-P energy: -97.143
bonds (distance) P-C4' energy: -90.749
flat angles C4'-P-C4' energy: -117.405
flat angles P-C4'-P energy: -76.748
tors. eta vs tors. theta energy: -165.589
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: 2, replica: 9
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1665.907456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.907456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.916693 (E_RNA)
where:
Base-Base interactions energy: -1127.901
where: short stacking energy: -492.121
Base-Backbone interact. energy: -2.082
local terms energy: -536.933785
where:
bonds (distance) C4'-P energy: -90.376
bonds (distance) P-C4' energy: -106.395
flat angles C4'-P-C4' energy: -105.703
flat angles P-C4'-P energy: -78.470
tors. eta vs tors. theta energy: -155.989
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: 3, replica: 10
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1567.763121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.763121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.443441 (E_RNA)
where:
Base-Base interactions energy: -1073.423
where: short stacking energy: -487.426
Base-Backbone interact. energy: -0.154
local terms energy: -495.866627
where:
bonds (distance) C4'-P energy: -78.498
bonds (distance) P-C4' energy: -108.449
flat angles C4'-P-C4' energy: -100.612
flat angles P-C4'-P energy: -70.123
tors. eta vs tors. theta energy: -138.185
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: 3
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1479.964560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.964560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.816958 (E_RNA)
where:
Base-Base interactions energy: -993.957
where: short stacking energy: -453.099
Base-Backbone interact. energy: -1.898
local terms energy: -485.962477
where:
bonds (distance) C4'-P energy: -90.075
bonds (distance) P-C4' energy: -85.164
flat angles C4'-P-C4' energy: -106.545
flat angles P-C4'-P energy: -69.078
tors. eta vs tors. theta energy: -135.101
Dist. restrs. and SS energy: 1.852 (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: 6
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1359.785693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.785693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.339063 (E_RNA)
where:
Base-Base interactions energy: -912.976
where: short stacking energy: -403.372
Base-Backbone interact. energy: -0.755
local terms energy: -447.608418
where:
bonds (distance) C4'-P energy: -88.731
bonds (distance) P-C4' energy: -91.382
flat angles C4'-P-C4' energy: -93.448
flat angles P-C4'-P energy: -60.274
tors. eta vs tors. theta energy: -113.773
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: 4
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -1335.831455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.831455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.928487 (E_RNA)
where:
Base-Base interactions energy: -922.325
where: short stacking energy: -383.894
Base-Backbone interact. energy: -1.239
local terms energy: -413.365306
where:
bonds (distance) C4'-P energy: -84.278
bonds (distance) P-C4' energy: -76.656
flat angles C4'-P-C4' energy: -78.983
flat angles P-C4'-P energy: -60.340
tors. eta vs tors. theta energy: -113.108
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: 7, replica: 7
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -1198.989358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.989358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.039486 (E_RNA)
where:
Base-Base interactions energy: -770.399
where: short stacking energy: -346.806
Base-Backbone interact. energy: 1.467
local terms energy: -432.107730
where:
bonds (distance) C4'-P energy: -91.838
bonds (distance) P-C4' energy: -80.503
flat angles C4'-P-C4' energy: -96.409
flat angles P-C4'-P energy: -64.158
tors. eta vs tors. theta energy: -99.200
Dist. restrs. and SS energy: 2.050 (S_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: 194
Temperature: 1.250000
Total energy: -1138.986654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.986654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.648905 (E_RNA)
where:
Base-Base interactions energy: -759.401
where: short stacking energy: -327.143
Base-Backbone interact. energy: 0.080
local terms energy: -381.328097
where:
bonds (distance) C4'-P energy: -86.857
bonds (distance) P-C4' energy: -62.486
flat angles C4'-P-C4' energy: -85.508
flat angles P-C4'-P energy: -52.716
tors. eta vs tors. theta energy: -93.762
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: 9, replica: 1
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -1104.997939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.997939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.165018 (E_RNA)
where:
Base-Base interactions energy: -755.656
where: short stacking energy: -327.904
Base-Backbone interact. energy: 3.046
local terms energy: -354.555397
where:
bonds (distance) C4'-P energy: -65.696
bonds (distance) P-C4' energy: -67.464
flat angles C4'-P-C4' energy: -77.721
flat angles P-C4'-P energy: -58.886
tors. eta vs tors. theta energy: -84.787
Dist. restrs. and SS energy: 2.167 (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: 2
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -1028.969365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.969365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.522971 (E_RNA)
where:
Base-Base interactions energy: -672.669
where: short stacking energy: -278.231
Base-Backbone interact. energy: -0.023
local terms energy: -357.830781
where:
bonds (distance) C4'-P energy: -83.581
bonds (distance) P-C4' energy: -79.681
flat angles C4'-P-C4' energy: -57.461
flat angles P-C4'-P energy: -61.707
tors. eta vs tors. theta energy: -75.402
Dist. restrs. and SS energy: 1.554 (S_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: -1726.003069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.003069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.544792 (E_RNA)
where:
Base-Base interactions energy: -1182.784
where: short stacking energy: -527.865
Base-Backbone interact. energy: -0.998
local terms energy: -543.762469
where:
bonds (distance) C4'-P energy: -105.123
bonds (distance) P-C4' energy: -81.796
flat angles C4'-P-C4' energy: -115.293
flat angles P-C4'-P energy: -86.182
tors. eta vs tors. theta energy: -155.368
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: 2, replica: 9
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1661.333900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.333900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.988501 (E_RNA)
where:
Base-Base interactions energy: -1132.521
where: short stacking energy: -494.528
Base-Backbone interact. energy: -0.665
local terms energy: -528.801757
where:
bonds (distance) C4'-P energy: -95.305
bonds (distance) P-C4' energy: -93.087
flat angles C4'-P-C4' energy: -110.189
flat angles P-C4'-P energy: -73.014
tors. eta vs tors. theta energy: -157.207
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: 3, replica: 10
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1537.296433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.296433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.613256 (E_RNA)
where:
Base-Base interactions energy: -1053.654
where: short stacking energy: -456.315
Base-Backbone interact. energy: -0.731
local terms energy: -484.227810
where:
bonds (distance) C4'-P energy: -89.056
bonds (distance) P-C4' energy: -87.818
flat angles C4'-P-C4' energy: -103.988
flat angles P-C4'-P energy: -67.335
tors. eta vs tors. theta energy: -136.031
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: 4, replica: 3
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1481.918950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.918950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.492046 (E_RNA)
where:
Base-Base interactions energy: -993.176
where: short stacking energy: -446.133
Base-Backbone interact. energy: -2.434
local terms energy: -487.882322
where:
bonds (distance) C4'-P energy: -91.848
bonds (distance) P-C4' energy: -91.069
flat angles C4'-P-C4' energy: -96.873
flat angles P-C4'-P energy: -68.347
tors. eta vs tors. theta energy: -139.746
Dist. restrs. and SS energy: 1.573 (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: 6
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1353.378226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.378226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.537020 (E_RNA)
where:
Base-Base interactions energy: -904.775
where: short stacking energy: -411.341
Base-Backbone interact. energy: -0.483
local terms energy: -449.278910
where:
bonds (distance) C4'-P energy: -86.019
bonds (distance) P-C4' energy: -87.764
flat angles C4'-P-C4' energy: -105.671
flat angles P-C4'-P energy: -53.347
tors. eta vs tors. theta energy: -116.478
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: 6, replica: 4
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -1278.944249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.944249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.417711 (E_RNA)
where:
Base-Base interactions energy: -864.646
where: short stacking energy: -364.274
Base-Backbone interact. energy: 1.335
local terms energy: -417.106538
where:
bonds (distance) C4'-P energy: -75.935
bonds (distance) P-C4' energy: -87.222
flat angles C4'-P-C4' energy: -87.460
flat angles P-C4'-P energy: -65.683
tors. eta vs tors. theta energy: -100.807
Dist. restrs. and SS energy: 1.473 (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: 195
Temperature: 1.200000
Total energy: -1204.106524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.106524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.091233 (E_RNA)
where:
Base-Base interactions energy: -788.970
where: short stacking energy: -346.962
Base-Backbone interact. energy: -0.164
local terms energy: -416.957386
where:
bonds (distance) C4'-P energy: -83.418
bonds (distance) P-C4' energy: -88.911
flat angles C4'-P-C4' energy: -94.716
flat angles P-C4'-P energy: -54.240
tors. eta vs tors. theta energy: -95.673
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: 8, replica: 5
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -1165.305784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.305784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.208476 (E_RNA)
where:
Base-Base interactions energy: -753.209
where: short stacking energy: -347.519
Base-Backbone interact. energy: -0.344
local terms energy: -413.655528
where:
bonds (distance) C4'-P energy: -82.843
bonds (distance) P-C4' energy: -81.893
flat angles C4'-P-C4' energy: -93.752
flat angles P-C4'-P energy: -60.786
tors. eta vs tors. theta energy: -94.381
Dist. restrs. and SS energy: 1.903 (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: 1
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -1071.379761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.379761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.055693 (E_RNA)
where:
Base-Base interactions energy: -721.934
where: short stacking energy: -283.754
Base-Backbone interact. energy: -0.532
local terms energy: -349.589769
where:
bonds (distance) C4'-P energy: -86.431
bonds (distance) P-C4' energy: -62.016
flat angles C4'-P-C4' energy: -74.508
flat angles P-C4'-P energy: -56.413
tors. eta vs tors. theta energy: -70.221
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: 10, replica: 2
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -1048.892446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.892446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.832392 (E_RNA)
where:
Base-Base interactions energy: -703.056
where: short stacking energy: -301.349
Base-Backbone interact. energy: -0.608
local terms energy: -346.167708
where:
bonds (distance) C4'-P energy: -60.609
bonds (distance) P-C4' energy: -83.351
flat angles C4'-P-C4' energy: -85.448
flat angles P-C4'-P energy: -42.832
tors. eta vs tors. theta energy: -73.929
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: 1, replica: 8
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1717.973838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.973838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.614699 (E_RNA)
where:
Base-Base interactions energy: -1180.795
where: short stacking energy: -522.119
Base-Backbone interact. energy: -0.742
local terms energy: -538.077599
where:
bonds (distance) C4'-P energy: -98.701
bonds (distance) P-C4' energy: -94.703
flat angles C4'-P-C4' energy: -107.261
flat angles P-C4'-P energy: -74.560
tors. eta vs tors. theta energy: -162.853
Dist. restrs. and SS energy: 1.641 (S_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: 196
Temperature: 0.950000
Total energy: -1670.305239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.305239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.868744 (E_RNA)
where:
Base-Base interactions energy: -1136.090
where: short stacking energy: -515.291
Base-Backbone interact. energy: -0.589
local terms energy: -534.190416
where:
bonds (distance) C4'-P energy: -94.247
bonds (distance) P-C4' energy: -101.951
flat angles C4'-P-C4' energy: -109.339
flat angles P-C4'-P energy: -71.192
tors. eta vs tors. theta energy: -157.462
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: 10
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1558.139145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.139145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.033275 (E_RNA)
where:
Base-Base interactions energy: -1058.720
where: short stacking energy: -462.546
Base-Backbone interact. energy: -0.551
local terms energy: -499.762898
where:
bonds (distance) C4'-P energy: -96.068
bonds (distance) P-C4' energy: -102.433
flat angles C4'-P-C4' energy: -102.702
flat angles P-C4'-P energy: -58.071
tors. eta vs tors. theta energy: -140.488
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: 4, replica: 3
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1483.500641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.500641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.792192 (E_RNA)
where:
Base-Base interactions energy: -1007.810
where: short stacking energy: -445.544
Base-Backbone interact. energy: -0.575
local terms energy: -476.408131
where:
bonds (distance) C4'-P energy: -82.404
bonds (distance) P-C4' energy: -94.313
flat angles C4'-P-C4' energy: -99.040
flat angles P-C4'-P energy: -59.344
tors. eta vs tors. theta energy: -141.307
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: 5, replica: 6
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1380.328692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.328692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.480133 (E_RNA)
where:
Base-Base interactions energy: -939.732
where: short stacking energy: -406.522
Base-Backbone interact. energy: -0.788
local terms energy: -440.960274
where:
bonds (distance) C4'-P energy: -85.273
bonds (distance) P-C4' energy: -94.237
flat angles C4'-P-C4' energy: -91.769
flat angles P-C4'-P energy: -62.097
tors. eta vs tors. theta energy: -107.585
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: 6, replica: 4
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -1298.965637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.965637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.150356 (E_RNA)
where:
Base-Base interactions energy: -853.465
where: short stacking energy: -361.424
Base-Backbone interact. energy: -0.868
local terms energy: -445.817135
where:
bonds (distance) C4'-P energy: -101.172
bonds (distance) P-C4' energy: -80.011
flat angles C4'-P-C4' energy: -95.790
flat angles P-C4'-P energy: -65.942
tors. eta vs tors. theta energy: -102.902
Dist. restrs. and SS energy: 1.185 (S_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: 196
Temperature: 1.200000
Total energy: -1188.507697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.507697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.063613 (E_RNA)
where:
Base-Base interactions energy: -806.098
where: short stacking energy: -347.035
Base-Backbone interact. energy: 4.582
local terms energy: -388.547259
where:
bonds (distance) C4'-P energy: -66.498
bonds (distance) P-C4' energy: -79.575
flat angles C4'-P-C4' energy: -94.611
flat angles P-C4'-P energy: -50.580
tors. eta vs tors. theta energy: -97.283
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: 8, replica: 5
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -1151.692170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.692170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.400912 (E_RNA)
where:
Base-Base interactions energy: -735.430
where: short stacking energy: -337.321
Base-Backbone interact. energy: 2.396
local terms energy: -421.367385
where:
bonds (distance) C4'-P energy: -83.916
bonds (distance) P-C4' energy: -95.653
flat angles C4'-P-C4' energy: -92.849
flat angles P-C4'-P energy: -58.029
tors. eta vs tors. theta energy: -90.920
Dist. restrs. and SS energy: 2.709 (S_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: -1097.189651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.189651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.375746 (E_RNA)
where:
Base-Base interactions energy: -713.276
where: short stacking energy: -304.029
Base-Backbone interact. energy: 3.627
local terms energy: -389.727292
where:
bonds (distance) C4'-P energy: -79.439
bonds (distance) P-C4' energy: -90.754
flat angles C4'-P-C4' energy: -83.823
flat angles P-C4'-P energy: -51.504
tors. eta vs tors. theta energy: -84.207
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -1081.497894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.497894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.443659 (E_RNA)
where:
Base-Base interactions energy: -735.973
where: short stacking energy: -319.074
Base-Backbone interact. energy: 0.256
local terms energy: -346.726608
where:
bonds (distance) C4'-P energy: -70.957
bonds (distance) P-C4' energy: -62.460
flat angles C4'-P-C4' energy: -89.835
flat angles P-C4'-P energy: -48.444
tors. eta vs tors. theta energy: -75.030
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: 1, replica: 8
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1714.371235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.371235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.832162 (E_RNA)
where:
Base-Base interactions energy: -1173.719
where: short stacking energy: -509.403
Base-Backbone interact. energy: 0.319
local terms energy: -541.432089
where:
bonds (distance) C4'-P energy: -99.672
bonds (distance) P-C4' energy: -102.217
flat angles C4'-P-C4' energy: -107.997
flat angles P-C4'-P energy: -74.326
tors. eta vs tors. theta energy: -157.221
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: 9
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1613.872272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.872272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.032541 (E_RNA)
where:
Base-Base interactions energy: -1114.462
where: short stacking energy: -458.679
Base-Backbone interact. energy: -1.442
local terms energy: -499.128486
where:
bonds (distance) C4'-P energy: -87.708
bonds (distance) P-C4' energy: -92.440
flat angles C4'-P-C4' energy: -113.109
flat angles P-C4'-P energy: -64.043
tors. eta vs tors. theta energy: -141.828
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: 10
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1533.368448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.368448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.786532 (E_RNA)
where:
Base-Base interactions energy: -1024.751
where: short stacking energy: -446.140
Base-Backbone interact. energy: -0.841
local terms energy: -509.194909
where:
bonds (distance) C4'-P energy: -101.342
bonds (distance) P-C4' energy: -84.586
flat angles C4'-P-C4' energy: -107.460
flat angles P-C4'-P energy: -80.501
tors. eta vs tors. theta energy: -135.306
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: 3
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1514.612051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.612051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.712408 (E_RNA)
where:
Base-Base interactions energy: -1027.789
where: short stacking energy: -464.422
Base-Backbone interact. energy: -0.754
local terms energy: -487.169205
where:
bonds (distance) C4'-P energy: -85.938
bonds (distance) P-C4' energy: -87.546
flat angles C4'-P-C4' energy: -104.728
flat angles P-C4'-P energy: -66.301
tors. eta vs tors. theta energy: -142.657
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: 5, replica: 6
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1409.214575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.214575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.240121 (E_RNA)
where:
Base-Base interactions energy: -938.429
where: short stacking energy: -404.770
Base-Backbone interact. energy: 6.563
local terms energy: -479.374097
where:
bonds (distance) C4'-P energy: -93.824
bonds (distance) P-C4' energy: -97.293
flat angles C4'-P-C4' energy: -98.519
flat angles P-C4'-P energy: -62.693
tors. eta vs tors. theta energy: -127.044
Dist. restrs. and SS energy: 2.026 (S_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: 197
Temperature: 1.150000
Total energy: -1303.113634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.113634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.116945 (E_RNA)
where:
Base-Base interactions energy: -886.549
where: short stacking energy: -376.167
Base-Backbone interact. energy: -2.678
local terms energy: -415.889941
where:
bonds (distance) C4'-P energy: -74.528
bonds (distance) P-C4' energy: -82.364
flat angles C4'-P-C4' energy: -93.831
flat angles P-C4'-P energy: -62.651
tors. eta vs tors. theta energy: -102.516
Dist. restrs. and SS energy: 2.003 (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: 197
Temperature: 1.200000
Total energy: -1136.890936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.724797 (E_RNA)
where:
Base-Base interactions energy: -739.073
where: short stacking energy: -307.935
Base-Backbone interact. energy: -3.368
local terms energy: -395.283467
where:
bonds (distance) C4'-P energy: -89.891
bonds (distance) P-C4' energy: -91.696
flat angles C4'-P-C4' energy: -67.213
flat angles P-C4'-P energy: -60.913
tors. eta vs tors. theta energy: -85.570
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: 8, replica: 1
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -1177.711109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.711109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.982515 (E_RNA)
where:
Base-Base interactions energy: -777.791
where: short stacking energy: -331.599
Base-Backbone interact. energy: -0.163
local terms energy: -402.028786
where:
bonds (distance) C4'-P energy: -83.995
bonds (distance) P-C4' energy: -74.371
flat angles C4'-P-C4' energy: -85.000
flat angles P-C4'-P energy: -51.241
tors. eta vs tors. theta energy: -107.422
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -1113.510741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.510741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.235625 (E_RNA)
where:
Base-Base interactions energy: -737.172
where: short stacking energy: -324.304
Base-Backbone interact. energy: 2.438
local terms energy: -380.502446
where:
bonds (distance) C4'-P energy: -77.518
bonds (distance) P-C4' energy: -80.237
flat angles C4'-P-C4' energy: -84.542
flat angles P-C4'-P energy: -47.525
tors. eta vs tors. theta energy: -90.680
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: 10, replica: 2
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -1092.288364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.288364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.248968 (E_RNA)
where:
Base-Base interactions energy: -701.561
where: short stacking energy: -288.564
Base-Backbone interact. energy: -0.075
local terms energy: -391.613547
where:
bonds (distance) C4'-P energy: -86.915
bonds (distance) P-C4' energy: -73.624
flat angles C4'-P-C4' energy: -91.827
flat angles P-C4'-P energy: -68.030
tors. eta vs tors. theta energy: -71.218
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: 1, replica: 8
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1705.130337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.130337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.279335 (E_RNA)
where:
Base-Base interactions energy: -1183.015
where: short stacking energy: -525.480
Base-Backbone interact. energy: 0.340
local terms energy: -523.604269
where:
bonds (distance) C4'-P energy: -84.266
bonds (distance) P-C4' energy: -100.298
flat angles C4'-P-C4' energy: -110.025
flat angles P-C4'-P energy: -68.511
tors. eta vs tors. theta energy: -160.503
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: 2, replica: 9
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1677.916575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.916575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.031840 (E_RNA)
where:
Base-Base interactions energy: -1127.241
where: short stacking energy: -504.671
Base-Backbone interact. energy: -1.363
local terms energy: -550.427318
where:
bonds (distance) C4'-P energy: -85.482
bonds (distance) P-C4' energy: -103.786
flat angles C4'-P-C4' energy: -113.303
flat angles P-C4'-P energy: -89.768
tors. eta vs tors. theta energy: -158.089
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: 3, replica: 3
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1523.327384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.327384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.778607 (E_RNA)
where:
Base-Base interactions energy: -1036.017
where: short stacking energy: -455.528
Base-Backbone interact. energy: -1.787
local terms energy: -486.974182
where:
bonds (distance) C4'-P energy: -91.201
bonds (distance) P-C4' energy: -92.108
flat angles C4'-P-C4' energy: -98.584
flat angles P-C4'-P energy: -66.462
tors. eta vs tors. theta energy: -138.620
Dist. restrs. and SS energy: 1.451 (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: 10
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1517.739998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.739998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.750284 (E_RNA)
where:
Base-Base interactions energy: -1023.272
where: short stacking energy: -430.948
Base-Backbone interact. energy: -2.244
local terms energy: -493.234939
where:
bonds (distance) C4'-P energy: -89.604
bonds (distance) P-C4' energy: -95.439
flat angles C4'-P-C4' energy: -108.857
flat angles P-C4'-P energy: -73.814
tors. eta vs tors. theta energy: -125.521
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: 5, replica: 6
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1390.885383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.885383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.145406 (E_RNA)
where:
Base-Base interactions energy: -911.061
where: short stacking energy: -393.867
Base-Backbone interact. energy: 0.558
local terms energy: -481.643177
where:
bonds (distance) C4'-P energy: -96.699
bonds (distance) P-C4' energy: -95.729
flat angles C4'-P-C4' energy: -94.590
flat angles P-C4'-P energy: -63.133
tors. eta vs tors. theta energy: -131.492
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: 6, replica: 4
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -1286.627800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.627800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.337374 (E_RNA)
where:
Base-Base interactions energy: -845.940
where: short stacking energy: -352.783
Base-Backbone interact. energy: -1.800
local terms energy: -440.597301
where:
bonds (distance) C4'-P energy: -95.406
bonds (distance) P-C4' energy: -88.969
flat angles C4'-P-C4' energy: -97.512
flat angles P-C4'-P energy: -61.253
tors. eta vs tors. theta energy: -97.457
Dist. restrs. and SS energy: 1.710 (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: 7
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -1145.800292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.800292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.708371 (E_RNA)
where:
Base-Base interactions energy: -752.316
where: short stacking energy: -344.175
Base-Backbone interact. energy: -1.418
local terms energy: -392.973822
where:
bonds (distance) C4'-P energy: -73.314
bonds (distance) P-C4' energy: -88.263
flat angles C4'-P-C4' energy: -87.771
flat angles P-C4'-P energy: -53.037
tors. eta vs tors. theta energy: -90.589
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: 198
Temperature: 1.250000
Total energy: -1126.259483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.259483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.877750 (E_RNA)
where:
Base-Base interactions energy: -740.318
where: short stacking energy: -341.989
Base-Backbone interact. energy: -1.485
local terms energy: -386.074546
where:
bonds (distance) C4'-P energy: -85.172
bonds (distance) P-C4' energy: -77.276
flat angles C4'-P-C4' energy: -86.880
flat angles P-C4'-P energy: -62.108
tors. eta vs tors. theta energy: -74.638
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: 9, replica: 2
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -1130.043570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.043570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.767767 (E_RNA)
where:
Base-Base interactions energy: -742.827
where: short stacking energy: -331.188
Base-Backbone interact. energy: -0.982
local terms energy: -386.959224
where:
bonds (distance) C4'-P energy: -77.188
bonds (distance) P-C4' energy: -87.151
flat angles C4'-P-C4' energy: -96.533
flat angles P-C4'-P energy: -38.656
tors. eta vs tors. theta energy: -87.431
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: 5
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -1073.945103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.945103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.990301 (E_RNA)
where:
Base-Base interactions energy: -739.978
where: short stacking energy: -313.390
Base-Backbone interact. energy: 0.346
local terms energy: -336.357932
where:
bonds (distance) C4'-P energy: -63.807
bonds (distance) P-C4' energy: -72.437
flat angles C4'-P-C4' energy: -78.824
flat angles P-C4'-P energy: -50.657
tors. eta vs tors. theta energy: -70.633
Dist. restrs. and SS energy: 2.045 (S_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: -1756.294573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.294573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.744386 (E_RNA)
where:
Base-Base interactions energy: -1198.212
where: short stacking energy: -533.436
Base-Backbone interact. energy: -0.462
local terms energy: -559.070460
where:
bonds (distance) C4'-P energy: -102.851
bonds (distance) P-C4' energy: -96.366
flat angles C4'-P-C4' energy: -120.006
flat angles P-C4'-P energy: -69.146
tors. eta vs tors. theta energy: -170.702
Dist. restrs. and SS energy: 1.450 (S_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: 199
Temperature: 0.950000
Total energy: -1646.797947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.797947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.431142 (E_RNA)
where:
Base-Base interactions energy: -1129.400
where: short stacking energy: -469.205
Base-Backbone interact. energy: -0.414
local terms energy: -518.617321
where:
bonds (distance) C4'-P energy: -96.842
bonds (distance) P-C4' energy: -96.351
flat angles C4'-P-C4' energy: -101.548
flat angles P-C4'-P energy: -81.483
tors. eta vs tors. theta energy: -142.393
Dist. restrs. and SS energy: 1.633 (S_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: 199
Temperature: 1.000000
Total energy: -1524.537244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.537244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.939849 (E_RNA)
where:
Base-Base interactions energy: -1031.627
where: short stacking energy: -450.271
Base-Backbone interact. energy: 6.019
local terms energy: -500.331656
where:
bonds (distance) C4'-P energy: -89.172
bonds (distance) P-C4' energy: -97.826
flat angles C4'-P-C4' energy: -109.315
flat angles P-C4'-P energy: -70.407
tors. eta vs tors. theta energy: -133.612
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: 4, replica: 10
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1517.729249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.729249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.004395 (E_RNA)
where:
Base-Base interactions energy: -1008.213
where: short stacking energy: -448.324
Base-Backbone interact. energy: 0.833
local terms energy: -512.624826
where:
bonds (distance) C4'-P energy: -85.937
bonds (distance) P-C4' energy: -96.753
flat angles C4'-P-C4' energy: -106.855
flat angles P-C4'-P energy: -82.502
tors. eta vs tors. theta energy: -140.578
Dist. restrs. and SS energy: 2.275 (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: 6
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1390.985278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.985278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.426878 (E_RNA)
where:
Base-Base interactions energy: -925.544
where: short stacking energy: -392.476
Base-Backbone interact. energy: -2.090
local terms energy: -464.793203
where:
bonds (distance) C4'-P energy: -88.757
bonds (distance) P-C4' energy: -102.467
flat angles C4'-P-C4' energy: -100.663
flat angles P-C4'-P energy: -55.400
tors. eta vs tors. theta energy: -117.505
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: 6, replica: 4
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -1289.331436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.331436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.626277 (E_RNA)
where:
Base-Base interactions energy: -852.420
where: short stacking energy: -382.299
Base-Backbone interact. energy: -0.511
local terms energy: -437.694560
where:
bonds (distance) C4'-P energy: -82.231
bonds (distance) P-C4' energy: -83.888
flat angles C4'-P-C4' energy: -88.197
flat angles P-C4'-P energy: -74.039
tors. eta vs tors. theta energy: -109.340
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: 7, replica: 7
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -1144.233285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.233285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.250260 (E_RNA)
where:
Base-Base interactions energy: -748.236
where: short stacking energy: -323.617
Base-Backbone interact. energy: 2.142
local terms energy: -399.155575
where:
bonds (distance) C4'-P energy: -78.535
bonds (distance) P-C4' energy: -86.410
flat angles C4'-P-C4' energy: -82.247
flat angles P-C4'-P energy: -62.720
tors. eta vs tors. theta energy: -89.244
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: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -1175.813584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.813584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.567831 (E_RNA)
where:
Base-Base interactions energy: -781.423
where: short stacking energy: -352.948
Base-Backbone interact. energy: -0.809
local terms energy: -395.335984
where:
bonds (distance) C4'-P energy: -78.564
bonds (distance) P-C4' energy: -80.800
flat angles C4'-P-C4' energy: -96.237
flat angles P-C4'-P energy: -41.157
tors. eta vs tors. theta energy: -98.577
Dist. restrs. and SS energy: 1.754 (S_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: 199
Temperature: 1.300000
Total energy: -1070.945539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.945539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.135221 (E_RNA)
where:
Base-Base interactions energy: -706.788
where: short stacking energy: -298.978
Base-Backbone interact. energy: -0.021
local terms energy: -366.326658
where:
bonds (distance) C4'-P energy: -81.402
bonds (distance) P-C4' energy: -63.845
flat angles C4'-P-C4' energy: -92.775
flat angles P-C4'-P energy: -59.671
tors. eta vs tors. theta energy: -68.635
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -1103.365421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.365421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.200222 (E_RNA)
where:
Base-Base interactions energy: -706.883
where: short stacking energy: -295.187
Base-Backbone interact. energy: -0.137
local terms energy: -397.180642
where:
bonds (distance) C4'-P energy: -76.214
bonds (distance) P-C4' energy: -94.816
flat angles C4'-P-C4' energy: -95.411
flat angles P-C4'-P energy: -56.869
tors. eta vs tors. theta energy: -73.871
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: 1, replica: 8
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1726.940998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.940998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.711670 (E_RNA)
where:
Base-Base interactions energy: -1187.169
where: short stacking energy: -519.148
Base-Backbone interact. energy: -0.644
local terms energy: -539.898474
where:
bonds (distance) C4'-P energy: -82.763
bonds (distance) P-C4' energy: -102.069
flat angles C4'-P-C4' energy: -103.942
flat angles P-C4'-P energy: -82.415
tors. eta vs tors. theta energy: -168.710
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: 9
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1682.252332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.252332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.310572 (E_RNA)
where:
Base-Base interactions energy: -1144.586
where: short stacking energy: -502.562
Base-Backbone interact. energy: -2.479
local terms energy: -536.245795
where:
bonds (distance) C4'-P energy: -95.014
bonds (distance) P-C4' energy: -97.074
flat angles C4'-P-C4' energy: -111.498
flat angles P-C4'-P energy: -74.122
tors. eta vs tors. theta energy: -158.537
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: 3, replica: 10
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1567.537425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.537425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.783862 (E_RNA)
where:
Base-Base interactions energy: -1069.325
where: short stacking energy: -472.179
Base-Backbone interact. energy: 0.710
local terms energy: -501.168638
where:
bonds (distance) C4'-P energy: -81.470
bonds (distance) P-C4' energy: -93.107
flat angles C4'-P-C4' energy: -111.714
flat angles P-C4'-P energy: -70.435
tors. eta vs tors. theta energy: -144.443
Dist. restrs. and SS energy: 2.246 (S_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: 200
Temperature: 1.050000
Total energy: -1487.258513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.258513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.008217 (E_RNA)
where:
Base-Base interactions energy: -1020.082
where: short stacking energy: -451.421
Base-Backbone interact. energy: -1.237
local terms energy: -467.689076
where:
bonds (distance) C4'-P energy: -85.114
bonds (distance) P-C4' energy: -82.414
flat angles C4'-P-C4' energy: -102.850
flat angles P-C4'-P energy: -64.989
tors. eta vs tors. theta energy: -132.322
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: 5, replica: 6
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1375.391254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.391254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.827977 (E_RNA)
where:
Base-Base interactions energy: -905.411
where: short stacking energy: -395.671
Base-Backbone interact. energy: 0.173
local terms energy: -473.589517
where:
bonds (distance) C4'-P energy: -91.014
bonds (distance) P-C4' energy: -85.624
flat angles C4'-P-C4' energy: -99.067
flat angles P-C4'-P energy: -69.758
tors. eta vs tors. theta energy: -128.126
Dist. restrs. and SS energy: 3.437 (S_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: 200
Temperature: 1.150000
Total energy: -1295.303152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.303152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.537759 (E_RNA)
where:
Base-Base interactions energy: -860.281
where: short stacking energy: -371.113
Base-Backbone interact. energy: -0.698
local terms energy: -435.558103
where:
bonds (distance) C4'-P energy: -78.687
bonds (distance) P-C4' energy: -89.980
flat angles C4'-P-C4' energy: -100.404
flat angles P-C4'-P energy: -57.655
tors. eta vs tors. theta energy: -108.832
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: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -1170.385234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.385234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.329118 (E_RNA)
where:
Base-Base interactions energy: -791.647
where: short stacking energy: -351.919
Base-Backbone interact. energy: -1.074
local terms energy: -379.607260
where:
bonds (distance) C4'-P energy: -51.435
bonds (distance) P-C4' energy: -77.243
flat angles C4'-P-C4' energy: -93.243
flat angles P-C4'-P energy: -64.556
tors. eta vs tors. theta energy: -93.131
Dist. restrs. and SS energy: 1.944 (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: 7
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -1149.630708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.630708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.171466 (E_RNA)
where:
Base-Base interactions energy: -746.658
where: short stacking energy: -341.511
Base-Backbone interact. energy: -0.255
local terms energy: -404.257817
where:
bonds (distance) C4'-P energy: -64.697
bonds (distance) P-C4' energy: -81.714
flat angles C4'-P-C4' energy: -95.892
flat angles P-C4'-P energy: -64.336
tors. eta vs tors. theta energy: -97.619
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -1096.338285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.338285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.691239 (E_RNA)
where:
Base-Base interactions energy: -720.371
where: short stacking energy: -305.104
Base-Backbone interact. energy: 2.952
local terms energy: -381.271545
where:
bonds (distance) C4'-P energy: -86.511
bonds (distance) P-C4' energy: -90.081
flat angles C4'-P-C4' energy: -74.784
flat angles P-C4'-P energy: -50.439
tors. eta vs tors. theta energy: -79.457
Dist. restrs. and SS energy: 2.353 (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: 1
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -1065.565220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.565220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.748359 (E_RNA)
where:
Base-Base interactions energy: -698.181
where: short stacking energy: -293.556
Base-Backbone interact. energy: -1.486
local terms energy: -367.081581
where:
bonds (distance) C4'-P energy: -75.522
bonds (distance) P-C4' energy: -82.044
flat angles C4'-P-C4' energy: -84.549
flat angles P-C4'-P energy: -39.118
tors. eta vs tors. theta energy: -85.849
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: 1, replica: 8
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1718.996750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.996750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.796343 (E_RNA)
where:
Base-Base interactions energy: -1188.759
where: short stacking energy: -518.958
Base-Backbone interact. energy: -1.360
local terms energy: -531.677353
where:
bonds (distance) C4'-P energy: -94.504
bonds (distance) P-C4' energy: -86.663
flat angles C4'-P-C4' energy: -113.848
flat angles P-C4'-P energy: -76.578
tors. eta vs tors. theta energy: -160.085
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: 2, replica: 9
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1691.841842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.841842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.563632 (E_RNA)
where:
Base-Base interactions energy: -1154.643
where: short stacking energy: -481.547
Base-Backbone interact. energy: -1.061
local terms energy: -537.859500
where:
bonds (distance) C4'-P energy: -93.070
bonds (distance) P-C4' energy: -99.980
flat angles C4'-P-C4' energy: -119.646
flat angles P-C4'-P energy: -76.570
tors. eta vs tors. theta energy: -148.594
Dist. restrs. and SS energy: 1.722 (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: 10
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1581.818045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.818045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.975688 (E_RNA)
where:
Base-Base interactions energy: -1064.021
where: short stacking energy: -468.615
Base-Backbone interact. energy: -0.524
local terms energy: -518.431347
where:
bonds (distance) C4'-P energy: -94.810
bonds (distance) P-C4' energy: -107.212
flat angles C4'-P-C4' energy: -106.564
flat angles P-C4'-P energy: -69.731
tors. eta vs tors. theta energy: -140.115
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: 4, replica: 3
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1502.712185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.712185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.007612 (E_RNA)
where:
Base-Base interactions energy: -1012.938
where: short stacking energy: -425.424
Base-Backbone interact. energy: -1.893
local terms energy: -489.176734
where:
bonds (distance) C4'-P energy: -93.482
bonds (distance) P-C4' energy: -98.379
flat angles C4'-P-C4' energy: -94.382
flat angles P-C4'-P energy: -74.371
tors. eta vs tors. theta energy: -128.563
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: 6
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -1375.096453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.096453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.997423 (E_RNA)
where:
Base-Base interactions energy: -890.258
where: short stacking energy: -406.948
Base-Backbone interact. energy: -1.623
local terms energy: -485.116335
where:
bonds (distance) C4'-P energy: -102.790
bonds (distance) P-C4' energy: -82.510
flat angles C4'-P-C4' energy: -100.206
flat angles P-C4'-P energy: -80.697
tors. eta vs tors. theta energy: -118.913
Dist. restrs. and SS energy: 1.901 (S_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: 201
Temperature: 1.150000
Total energy: -1300.188275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.188275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.932647 (E_RNA)
where:
Base-Base interactions energy: -852.815
where: short stacking energy: -380.687
Base-Backbone interact. energy: -1.245
local terms energy: -446.872600
where:
bonds (distance) C4'-P energy: -83.253
bonds (distance) P-C4' energy: -97.416
flat angles C4'-P-C4' energy: -103.841
flat angles P-C4'-P energy: -55.898
tors. eta vs tors. theta energy: -106.465
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: 2
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -1218.061857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.061857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.624118 (E_RNA)
where:
Base-Base interactions energy: -805.305
where: short stacking energy: -367.446
Base-Backbone interact. energy: -0.872
local terms energy: -413.447476
where:
bonds (distance) C4'-P energy: -93.985
bonds (distance) P-C4' energy: -78.220
flat angles C4'-P-C4' energy: -79.318
flat angles P-C4'-P energy: -64.518
tors. eta vs tors. theta energy: -97.406
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: 7
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -1139.285439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.285439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.893054 (E_RNA)
where:
Base-Base interactions energy: -760.630
where: short stacking energy: -322.788
Base-Backbone interact. energy: -0.942
local terms energy: -379.321410
where:
bonds (distance) C4'-P energy: -70.675
bonds (distance) P-C4' energy: -79.956
flat angles C4'-P-C4' energy: -88.161
flat angles P-C4'-P energy: -58.376
tors. eta vs tors. theta energy: -82.152
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -1096.858551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.858551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.432333 (E_RNA)
where:
Base-Base interactions energy: -714.368
where: short stacking energy: -302.000
Base-Backbone interact. energy: -1.471
local terms energy: -382.593104
where:
bonds (distance) C4'-P energy: -73.932
bonds (distance) P-C4' energy: -80.292
flat angles C4'-P-C4' energy: -84.929
flat angles P-C4'-P energy: -64.663
tors. eta vs tors. theta energy: -78.778
Dist. restrs. and SS energy: 1.574 (S_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: 201
Temperature: 1.350000
Total energy: -1071.600008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.600008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.359773 (E_RNA)
where:
Base-Base interactions energy: -711.287
where: short stacking energy: -282.861
Base-Backbone interact. energy: -0.775
local terms energy: -360.298537
where:
bonds (distance) C4'-P energy: -68.459
bonds (distance) P-C4' energy: -69.722
flat angles C4'-P-C4' energy: -82.070
flat angles P-C4'-P energy: -67.044
tors. eta vs tors. theta energy: -73.003
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: 1, replica: 8
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1723.275758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1723.275758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.768337 (E_RNA)
where:
Base-Base interactions energy: -1158.684
where: short stacking energy: -500.709
Base-Backbone interact. energy: 0.303
local terms energy: -565.386958
where:
bonds (distance) C4'-P energy: -99.025
bonds (distance) P-C4' energy: -113.187
flat angles C4'-P-C4' energy: -113.660
flat angles P-C4'-P energy: -77.359
tors. eta vs tors. theta energy: -162.156
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: 9
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1675.674507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.674507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.041034 (E_RNA)
where:
Base-Base interactions energy: -1155.082
where: short stacking energy: -487.055
Base-Backbone interact. energy: -0.709
local terms energy: -520.249692
where:
bonds (distance) C4'-P energy: -100.892
bonds (distance) P-C4' energy: -90.544
flat angles C4'-P-C4' energy: -112.789
flat angles P-C4'-P energy: -71.339
tors. eta vs tors. theta energy: -144.685
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: 10
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1569.096989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.096989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.847946 (E_RNA)
where:
Base-Base interactions energy: -1089.197
where: short stacking energy: -471.923
Base-Backbone interact. energy: -0.327
local terms energy: -480.324118
where:
bonds (distance) C4'-P energy: -79.318
bonds (distance) P-C4' energy: -94.711
flat angles C4'-P-C4' energy: -98.590
flat angles P-C4'-P energy: -66.007
tors. eta vs tors. theta energy: -141.698
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: 4, replica: 3
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1524.684244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.684244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.635723 (E_RNA)
where:
Base-Base interactions energy: -1032.066
where: short stacking energy: -459.178
Base-Backbone interact. energy: -3.655
local terms energy: -489.914909
where:
bonds (distance) C4'-P energy: -91.379
bonds (distance) P-C4' energy: -87.842
flat angles C4'-P-C4' energy: -102.282
flat angles P-C4'-P energy: -64.178
tors. eta vs tors. theta energy: -144.235
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: 4
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1320.975595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.975595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.663971 (E_RNA)
where:
Base-Base interactions energy: -884.613
where: short stacking energy: -395.734
Base-Backbone interact. energy: 1.001
local terms energy: -439.052669
where:
bonds (distance) C4'-P energy: -90.799
bonds (distance) P-C4' energy: -77.918
flat angles C4'-P-C4' energy: -108.079
flat angles P-C4'-P energy: -62.067
tors. eta vs tors. theta energy: -100.190
Dist. restrs. and SS energy: 1.688 (S_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: 202
Temperature: 1.150000
Total energy: -1298.766061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.766061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.886516 (E_RNA)
where:
Base-Base interactions energy: -883.851
where: short stacking energy: -392.575
Base-Backbone interact. energy: -2.677
local terms energy: -413.359186
where:
bonds (distance) C4'-P energy: -71.144
bonds (distance) P-C4' energy: -90.002
flat angles C4'-P-C4' energy: -95.760
flat angles P-C4'-P energy: -46.887
tors. eta vs tors. theta energy: -109.567
Dist. restrs. and SS energy: 1.120 (S_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: 202
Temperature: 1.200000
Total energy: -1170.529085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.529085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.744514 (E_RNA)
where:
Base-Base interactions energy: -752.282
where: short stacking energy: -324.519
Base-Backbone interact. energy: -0.430
local terms energy: -419.032764
where:
bonds (distance) C4'-P energy: -68.504
bonds (distance) P-C4' energy: -99.901
flat angles C4'-P-C4' energy: -105.979
flat angles P-C4'-P energy: -56.797
tors. eta vs tors. theta energy: -87.852
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: 8, replica: 7
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -1147.464312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.464312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.599733 (E_RNA)
where:
Base-Base interactions energy: -768.858
where: short stacking energy: -351.382
Base-Backbone interact. energy: 5.115
local terms energy: -386.856532
where:
bonds (distance) C4'-P energy: -84.051
bonds (distance) P-C4' energy: -84.105
flat angles C4'-P-C4' energy: -79.270
flat angles P-C4'-P energy: -52.818
tors. eta vs tors. theta energy: -86.613
Dist. restrs. and SS energy: 3.135 (S_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: 202
Temperature: 1.300000
Total energy: -1095.232536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.232536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.673944 (E_RNA)
where:
Base-Base interactions energy: -722.588
where: short stacking energy: -304.023
Base-Backbone interact. energy: 2.255
local terms energy: -377.340977
where:
bonds (distance) C4'-P energy: -89.128
bonds (distance) P-C4' energy: -74.602
flat angles C4'-P-C4' energy: -83.521
flat angles P-C4'-P energy: -59.539
tors. eta vs tors. theta energy: -70.551
Dist. restrs. and SS energy: 2.441 (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: 5
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -1047.794115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.794115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.499130 (E_RNA)
where:
Base-Base interactions energy: -713.646
where: short stacking energy: -313.424
Base-Backbone interact. energy: 0.862
local terms energy: -338.715118
where:
bonds (distance) C4'-P energy: -63.170
bonds (distance) P-C4' energy: -65.686
flat angles C4'-P-C4' energy: -88.926
flat angles P-C4'-P energy: -47.196
tors. eta vs tors. theta energy: -73.737
Dist. restrs. and SS energy: 3.705 (S_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: -1743.448937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.448937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.393443 (E_RNA)
where:
Base-Base interactions energy: -1195.363
where: short stacking energy: -513.719
Base-Backbone interact. energy: -1.826
local terms energy: -547.203853
where:
bonds (distance) C4'-P energy: -94.313
bonds (distance) P-C4' energy: -101.222
flat angles C4'-P-C4' energy: -113.158
flat angles P-C4'-P energy: -76.730
tors. eta vs tors. theta energy: -161.780
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: 2, replica: 9
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1653.992824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.956421 (E_RNA)
where:
Base-Base interactions energy: -1152.301
where: short stacking energy: -468.098
Base-Backbone interact. energy: -0.605
local terms energy: -503.050380
where:
bonds (distance) C4'-P energy: -95.287
bonds (distance) P-C4' energy: -95.792
flat angles C4'-P-C4' energy: -102.455
flat angles P-C4'-P energy: -70.358
tors. eta vs tors. theta energy: -139.159
Dist. restrs. and SS energy: 1.964 (S_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: 203
Temperature: 1.000000
Total energy: -1575.402843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.402843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.578361 (E_RNA)
where:
Base-Base interactions energy: -1058.211
where: short stacking energy: -482.457
Base-Backbone interact. energy: -1.079
local terms energy: -517.287626
where:
bonds (distance) C4'-P energy: -94.368
bonds (distance) P-C4' energy: -98.924
flat angles C4'-P-C4' energy: -109.526
flat angles P-C4'-P energy: -61.986
tors. eta vs tors. theta energy: -152.483
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: 4, replica: 3
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1488.719396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.719396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.815174 (E_RNA)
where:
Base-Base interactions energy: -1005.772
where: short stacking energy: -431.430
Base-Backbone interact. energy: -3.219
local terms energy: -480.823591
where:
bonds (distance) C4'-P energy: -88.128
bonds (distance) P-C4' energy: -86.791
flat angles C4'-P-C4' energy: -99.993
flat angles P-C4'-P energy: -70.450
tors. eta vs tors. theta energy: -135.461
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: 5, replica: 4
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1281.550204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.550204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.565628 (E_RNA)
where:
Base-Base interactions energy: -841.103
where: short stacking energy: -370.607
Base-Backbone interact. energy: -3.250
local terms energy: -438.212950
where:
bonds (distance) C4'-P energy: -82.682
bonds (distance) P-C4' energy: -90.384
flat angles C4'-P-C4' energy: -95.327
flat angles P-C4'-P energy: -61.929
tors. eta vs tors. theta energy: -107.890
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: 6
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -1272.292368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.292368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.015337 (E_RNA)
where:
Base-Base interactions energy: -821.056
where: short stacking energy: -349.546
Base-Backbone interact. energy: -2.377
local terms energy: -449.582112
where:
bonds (distance) C4'-P energy: -97.277
bonds (distance) P-C4' energy: -96.936
flat angles C4'-P-C4' energy: -87.228
flat angles P-C4'-P energy: -65.830
tors. eta vs tors. theta energy: -102.312
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: 203
Temperature: 1.200000
Total energy: -1193.355185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.355185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.986925 (E_RNA)
where:
Base-Base interactions energy: -762.281
where: short stacking energy: -324.628
Base-Backbone interact. energy: -0.855
local terms energy: -431.851166
where:
bonds (distance) C4'-P energy: -88.119
bonds (distance) P-C4' energy: -79.155
flat angles C4'-P-C4' energy: -101.014
flat angles P-C4'-P energy: -63.074
tors. eta vs tors. theta energy: -100.490
Dist. restrs. and SS energy: 1.632 (S_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: 203
Temperature: 1.250000
Total energy: -1125.334428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.334428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.447638 (E_RNA)
where:
Base-Base interactions energy: -728.217
where: short stacking energy: -297.561
Base-Backbone interact. energy: 2.676
local terms energy: -400.906071
where:
bonds (distance) C4'-P energy: -74.975
bonds (distance) P-C4' energy: -102.835
flat angles C4'-P-C4' energy: -82.202
flat angles P-C4'-P energy: -60.259
tors. eta vs tors. theta energy: -80.635
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: 9, replica: 1
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -1084.326543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.326543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.938693 (E_RNA)
where:
Base-Base interactions energy: -716.605
where: short stacking energy: -305.159
Base-Backbone interact. energy: 2.440
local terms energy: -371.772894
where:
bonds (distance) C4'-P energy: -84.326
bonds (distance) P-C4' energy: -84.797
flat angles C4'-P-C4' energy: -83.406
flat angles P-C4'-P energy: -44.298
tors. eta vs tors. theta energy: -74.946
Dist. restrs. and SS energy: 1.612 (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: 5
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -1038.042118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.042118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.495577 (E_RNA)
where:
Base-Base interactions energy: -677.678
where: short stacking energy: -283.179
Base-Backbone interact. energy: 1.278
local terms energy: -363.095047
where:
bonds (distance) C4'-P energy: -75.638
bonds (distance) P-C4' energy: -72.992
flat angles C4'-P-C4' energy: -80.727
flat angles P-C4'-P energy: -52.880
tors. eta vs tors. theta energy: -80.858
Dist. restrs. and SS energy: 1.453 (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: 9
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1707.234935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.234935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.012504 (E_RNA)
where:
Base-Base interactions energy: -1188.763
where: short stacking energy: -490.015
Base-Backbone interact. energy: 0.518
local terms energy: -519.766943
where:
bonds (distance) C4'-P energy: -95.698
bonds (distance) P-C4' energy: -77.928
flat angles C4'-P-C4' energy: -112.583
flat angles P-C4'-P energy: -78.212
tors. eta vs tors. theta energy: -155.345
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: 2, replica: 8
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1711.279766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.279766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.260160 (E_RNA)
where:
Base-Base interactions energy: -1176.910
where: short stacking energy: -504.437
Base-Backbone interact. energy: 0.318
local terms energy: -535.668310
where:
bonds (distance) C4'-P energy: -100.271
bonds (distance) P-C4' energy: -95.435
flat angles C4'-P-C4' energy: -114.274
flat angles P-C4'-P energy: -69.608
tors. eta vs tors. theta energy: -156.080
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: 3, replica: 10
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1596.698399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.698399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.355710 (E_RNA)
where:
Base-Base interactions energy: -1103.014
where: short stacking energy: -481.713
Base-Backbone interact. energy: -1.100
local terms energy: -493.241355
where:
bonds (distance) C4'-P energy: -83.935
bonds (distance) P-C4' energy: -95.930
flat angles C4'-P-C4' energy: -100.721
flat angles P-C4'-P energy: -73.185
tors. eta vs tors. theta energy: -139.470
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: 4, replica: 3
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1484.709528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.709528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.236626 (E_RNA)
where:
Base-Base interactions energy: -988.886
where: short stacking energy: -408.148
Base-Backbone interact. energy: -1.639
local terms energy: -495.710834
where:
bonds (distance) C4'-P energy: -83.919
bonds (distance) P-C4' energy: -98.483
flat angles C4'-P-C4' energy: -102.936
flat angles P-C4'-P energy: -73.107
tors. eta vs tors. theta energy: -137.265
Dist. restrs. and SS energy: 1.527 (S_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: 204
Temperature: 1.100000
Total energy: -1346.692226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.692226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.011719 (E_RNA)
where:
Base-Base interactions energy: -899.272
where: short stacking energy: -404.878
Base-Backbone interact. energy: -0.199
local terms energy: -448.540013
where:
bonds (distance) C4'-P energy: -80.819
bonds (distance) P-C4' energy: -90.004
flat angles C4'-P-C4' energy: -103.529
flat angles P-C4'-P energy: -65.930
tors. eta vs tors. theta energy: -108.259
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: 6, replica: 6
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -1294.207714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.207714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.711850 (E_RNA)
where:
Base-Base interactions energy: -868.892
where: short stacking energy: -394.664
Base-Backbone interact. energy: -0.525
local terms energy: -426.295259
where:
bonds (distance) C4'-P energy: -84.164
bonds (distance) P-C4' energy: -71.359
flat angles C4'-P-C4' energy: -94.755
flat angles P-C4'-P energy: -60.585
tors. eta vs tors. theta energy: -115.432
Dist. restrs. and SS energy: 1.504 (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: 7
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -1175.938881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.938881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.606912 (E_RNA)
where:
Base-Base interactions energy: -770.883
where: short stacking energy: -338.770
Base-Backbone interact. energy: 0.696
local terms energy: -406.420666
where:
bonds (distance) C4'-P energy: -74.098
bonds (distance) P-C4' energy: -96.690
flat angles C4'-P-C4' energy: -74.094
flat angles P-C4'-P energy: -70.940
tors. eta vs tors. theta energy: -90.598
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: 8, replica: 2
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -1148.336053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.336053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.022288 (E_RNA)
where:
Base-Base interactions energy: -746.653
where: short stacking energy: -321.874
Base-Backbone interact. energy: -0.887
local terms energy: -402.482318
where:
bonds (distance) C4'-P energy: -78.153
bonds (distance) P-C4' energy: -79.456
flat angles C4'-P-C4' energy: -99.610
flat angles P-C4'-P energy: -54.594
tors. eta vs tors. theta energy: -90.668
Dist. restrs. and SS energy: 1.686 (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: 1
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -1095.131593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.131593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.965010 (E_RNA)
where:
Base-Base interactions energy: -719.319
where: short stacking energy: -321.940
Base-Backbone interact. energy: -1.583
local terms energy: -375.063012
where:
bonds (distance) C4'-P energy: -79.490
bonds (distance) P-C4' energy: -86.042
flat angles C4'-P-C4' energy: -80.805
flat angles P-C4'-P energy: -49.169
tors. eta vs tors. theta energy: -79.558
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: 10, replica: 5
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -1044.066574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.066574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.684229 (E_RNA)
where:
Base-Base interactions energy: -698.285
where: short stacking energy: -296.219
Base-Backbone interact. energy: -0.394
local terms energy: -347.005969
where:
bonds (distance) C4'-P energy: -74.070
bonds (distance) P-C4' energy: -72.382
flat angles C4'-P-C4' energy: -79.467
flat angles P-C4'-P energy: -49.823
tors. eta vs tors. theta energy: -71.264
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: 1, replica: 9
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1718.111042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.111042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.788869 (E_RNA)
where:
Base-Base interactions energy: -1184.063
where: short stacking energy: -509.195
Base-Backbone interact. energy: -2.791
local terms energy: -531.935042
where:
bonds (distance) C4'-P energy: -100.875
bonds (distance) P-C4' energy: -100.132
flat angles C4'-P-C4' energy: -106.501
flat angles P-C4'-P energy: -72.076
tors. eta vs tors. theta energy: -152.351
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: 2, replica: 8
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1684.945460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.945460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.965281 (E_RNA)
where:
Base-Base interactions energy: -1158.768
where: short stacking energy: -514.793
Base-Backbone interact. energy: -1.962
local terms energy: -525.235464
where:
bonds (distance) C4'-P energy: -85.408
bonds (distance) P-C4' energy: -98.318
flat angles C4'-P-C4' energy: -105.220
flat angles P-C4'-P energy: -76.388
tors. eta vs tors. theta energy: -159.901
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: 3, replica: 10
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1611.129026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.129026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.147236 (E_RNA)
where:
Base-Base interactions energy: -1096.274
where: short stacking energy: -483.954
Base-Backbone interact. energy: -0.142
local terms energy: -515.731081
where:
bonds (distance) C4'-P energy: -92.258
bonds (distance) P-C4' energy: -95.010
flat angles C4'-P-C4' energy: -111.520
flat angles P-C4'-P energy: -63.141
tors. eta vs tors. theta energy: -153.803
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: 4, replica: 3
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1479.386439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.386439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.491861 (E_RNA)
where:
Base-Base interactions energy: -995.132
where: short stacking energy: -446.510
Base-Backbone interact. energy: 0.797
local terms energy: -486.156886
where:
bonds (distance) C4'-P energy: -83.857
bonds (distance) P-C4' energy: -91.590
flat angles C4'-P-C4' energy: -114.376
flat angles P-C4'-P energy: -60.997
tors. eta vs tors. theta energy: -135.338
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: 5, replica: 4
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1347.877926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.877926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.586150 (E_RNA)
where:
Base-Base interactions energy: -916.167
where: short stacking energy: -382.326
Base-Backbone interact. energy: -0.433
local terms energy: -432.986215
where:
bonds (distance) C4'-P energy: -79.240
bonds (distance) P-C4' energy: -99.079
flat angles C4'-P-C4' energy: -91.199
flat angles P-C4'-P energy: -54.596
tors. eta vs tors. theta energy: -108.871
Dist. restrs. and SS energy: 1.708 (S_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: 205
Temperature: 1.150000
Total energy: -1301.468911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.468911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.679020 (E_RNA)
where:
Base-Base interactions energy: -857.330
where: short stacking energy: -386.632
Base-Backbone interact. energy: -1.713
local terms energy: -444.635945
where:
bonds (distance) C4'-P energy: -84.968
bonds (distance) P-C4' energy: -77.153
flat angles C4'-P-C4' energy: -102.252
flat angles P-C4'-P energy: -66.940
tors. eta vs tors. theta energy: -113.322
Dist. restrs. and SS energy: 2.210 (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: 7
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -1169.894734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.894734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.085613 (E_RNA)
where:
Base-Base interactions energy: -769.806
where: short stacking energy: -346.726
Base-Backbone interact. energy: -0.193
local terms energy: -401.085867
where:
bonds (distance) C4'-P energy: -87.521
bonds (distance) P-C4' energy: -75.820
flat angles C4'-P-C4' energy: -84.767
flat angles P-C4'-P energy: -58.456
tors. eta vs tors. theta energy: -94.521
Dist. restrs. and SS energy: 1.191 (S_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: -1118.237378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.237378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.983068 (E_RNA)
where:
Base-Base interactions energy: -740.823
where: short stacking energy: -320.195
Base-Backbone interact. energy: 2.554
local terms energy: -380.714372
where:
bonds (distance) C4'-P energy: -73.580
bonds (distance) P-C4' energy: -80.583
flat angles C4'-P-C4' energy: -93.933
flat angles P-C4'-P energy: -49.992
tors. eta vs tors. theta energy: -82.627
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: 9, replica: 2
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -1107.942889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.942889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.432266 (E_RNA)
where:
Base-Base interactions energy: -716.274
where: short stacking energy: -298.656
Base-Backbone interact. energy: -0.393
local terms energy: -392.765211
where:
bonds (distance) C4'-P energy: -66.597
bonds (distance) P-C4' energy: -81.038
flat angles C4'-P-C4' energy: -105.041
flat angles P-C4'-P energy: -59.737
tors. eta vs tors. theta energy: -80.352
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: 5
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -1065.151792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.151792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.159686 (E_RNA)
where:
Base-Base interactions energy: -703.887
where: short stacking energy: -309.118
Base-Backbone interact. energy: -0.657
local terms energy: -361.615184
where:
bonds (distance) C4'-P energy: -72.597
bonds (distance) P-C4' energy: -79.743
flat angles C4'-P-C4' energy: -70.565
flat angles P-C4'-P energy: -49.234
tors. eta vs tors. theta energy: -89.475
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: 8
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1728.090136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.090136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.296115 (E_RNA)
where:
Base-Base interactions energy: -1182.210
where: short stacking energy: -534.579
Base-Backbone interact. energy: -0.830
local terms energy: -547.255635
where:
bonds (distance) C4'-P energy: -95.823
bonds (distance) P-C4' energy: -98.364
flat angles C4'-P-C4' energy: -109.248
flat angles P-C4'-P energy: -76.690
tors. eta vs tors. theta energy: -167.130
Dist. restrs. and SS energy: 2.206 (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: 9
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1676.504204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.504204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.348930 (E_RNA)
where:
Base-Base interactions energy: -1150.396
where: short stacking energy: -502.707
Base-Backbone interact. energy: -0.738
local terms energy: -526.215263
where:
bonds (distance) C4'-P energy: -101.403
bonds (distance) P-C4' energy: -86.286
flat angles C4'-P-C4' energy: -107.504
flat angles P-C4'-P energy: -73.736
tors. eta vs tors. theta energy: -157.286
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: 3, replica: 10
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1577.083330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.083330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.631038 (E_RNA)
where:
Base-Base interactions energy: -1065.615
where: short stacking energy: -449.921
Base-Backbone interact. energy: -1.327
local terms energy: -510.688125
where:
bonds (distance) C4'-P energy: -97.923
bonds (distance) P-C4' energy: -90.886
flat angles C4'-P-C4' energy: -108.980
flat angles P-C4'-P energy: -73.617
tors. eta vs tors. theta energy: -139.283
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: 3
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1511.976117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.976117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.582764 (E_RNA)
where:
Base-Base interactions energy: -1021.549
where: short stacking energy: -461.005
Base-Backbone interact. energy: -1.644
local terms energy: -490.390032
where:
bonds (distance) C4'-P energy: -90.455
bonds (distance) P-C4' energy: -90.671
flat angles C4'-P-C4' energy: -105.712
flat angles P-C4'-P energy: -57.783
tors. eta vs tors. theta energy: -145.770
Dist. restrs. and SS energy: 1.607 (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: 4
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1363.101195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.101195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.963618 (E_RNA)
where:
Base-Base interactions energy: -903.947
where: short stacking energy: -412.971
Base-Backbone interact. energy: 2.006
local terms energy: -464.022943
where:
bonds (distance) C4'-P energy: -87.322
bonds (distance) P-C4' energy: -95.593
flat angles C4'-P-C4' energy: -96.965
flat angles P-C4'-P energy: -65.657
tors. eta vs tors. theta energy: -118.486
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: 6, replica: 6
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -1290.448649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.448649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.464532 (E_RNA)
where:
Base-Base interactions energy: -853.725
where: short stacking energy: -364.793
Base-Backbone interact. energy: 0.041
local terms energy: -438.780361
where:
bonds (distance) C4'-P energy: -94.014
bonds (distance) P-C4' energy: -76.988
flat angles C4'-P-C4' energy: -86.244
flat angles P-C4'-P energy: -79.307
tors. eta vs tors. theta energy: -102.227
Dist. restrs. and SS energy: 2.016 (S_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: -1183.439838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.439838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.147853 (E_RNA)
where:
Base-Base interactions energy: -784.704
where: short stacking energy: -334.259
Base-Backbone interact. energy: -0.457
local terms energy: -398.986676
where:
bonds (distance) C4'-P energy: -80.813
bonds (distance) P-C4' energy: -84.481
flat angles C4'-P-C4' energy: -92.915
flat angles P-C4'-P energy: -49.412
tors. eta vs tors. theta energy: -91.366
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: 8, replica: 7
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -1103.657216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.657216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.118115 (E_RNA)
where:
Base-Base interactions energy: -709.919
where: short stacking energy: -293.819
Base-Backbone interact. energy: -0.480
local terms energy: -393.718316
where:
bonds (distance) C4'-P energy: -89.642
bonds (distance) P-C4' energy: -75.714
flat angles C4'-P-C4' energy: -93.931
flat angles P-C4'-P energy: -66.303
tors. eta vs tors. theta energy: -68.128
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: 5
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -1074.186598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.186598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.965084 (E_RNA)
where:
Base-Base interactions energy: -697.830
where: short stacking energy: -293.316
Base-Backbone interact. energy: 0.756
local terms energy: -377.891484
where:
bonds (distance) C4'-P energy: -76.462
bonds (distance) P-C4' energy: -70.911
flat angles C4'-P-C4' energy: -84.921
flat angles P-C4'-P energy: -65.051
tors. eta vs tors. theta energy: -80.547
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: 10, replica: 2
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -1085.566769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.566769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.504456 (E_RNA)
where:
Base-Base interactions energy: -712.801
where: short stacking energy: -308.150
Base-Backbone interact. energy: 1.636
local terms energy: -377.339793
where:
bonds (distance) C4'-P energy: -76.707
bonds (distance) P-C4' energy: -80.385
flat angles C4'-P-C4' energy: -83.183
flat angles P-C4'-P energy: -50.823
tors. eta vs tors. theta energy: -86.243
Dist. restrs. and SS energy: 2.938 (S_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: -1734.272526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.272526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.716673 (E_RNA)
where:
Base-Base interactions energy: -1204.975
where: short stacking energy: -529.010
Base-Backbone interact. energy: 0.223
local terms energy: -530.964408
where:
bonds (distance) C4'-P energy: -96.558
bonds (distance) P-C4' energy: -81.553
flat angles C4'-P-C4' energy: -120.843
flat angles P-C4'-P energy: -72.266
tors. eta vs tors. theta energy: -159.745
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: 2, replica: 9
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1673.681133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.681133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.827571 (E_RNA)
where:
Base-Base interactions energy: -1153.928
where: short stacking energy: -509.314
Base-Backbone interact. energy: 0.090
local terms energy: -521.990245
where:
bonds (distance) C4'-P energy: -93.085
bonds (distance) P-C4' energy: -92.180
flat angles C4'-P-C4' energy: -109.333
flat angles P-C4'-P energy: -74.118
tors. eta vs tors. theta energy: -153.275
Dist. restrs. and SS energy: 2.146 (S_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: 207
Temperature: 1.000000
Total energy: -1563.530814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.530814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.877528 (E_RNA)
where:
Base-Base interactions energy: -1054.926
where: short stacking energy: -465.228
Base-Backbone interact. energy: 1.513
local terms energy: -511.465091
where:
bonds (distance) C4'-P energy: -83.727
bonds (distance) P-C4' energy: -88.956
flat angles C4'-P-C4' energy: -112.372
flat angles P-C4'-P energy: -74.791
tors. eta vs tors. theta energy: -151.619
Dist. restrs. and SS energy: 1.347 (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: 3
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1471.130381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.130381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.584916 (E_RNA)
where:
Base-Base interactions energy: -1011.405
where: short stacking energy: -443.408
Base-Backbone interact. energy: -1.296
local terms energy: -460.884435
where:
bonds (distance) C4'-P energy: -86.494
bonds (distance) P-C4' energy: -89.328
flat angles C4'-P-C4' energy: -101.296
flat angles P-C4'-P energy: -58.936
tors. eta vs tors. theta energy: -124.831
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: 5, replica: 4
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1344.814221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.636032 (E_RNA)
where:
Base-Base interactions energy: -894.269
where: short stacking energy: -406.345
Base-Backbone interact. energy: -1.272
local terms energy: -450.095790
where:
bonds (distance) C4'-P energy: -84.895
bonds (distance) P-C4' energy: -84.037
flat angles C4'-P-C4' energy: -108.303
flat angles P-C4'-P energy: -58.443
tors. eta vs tors. theta energy: -114.417
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: 6, replica: 6
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -1309.384307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.384307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.157090 (E_RNA)
where:
Base-Base interactions energy: -871.186
where: short stacking energy: -397.033
Base-Backbone interact. energy: 0.937
local terms energy: -439.908081
where:
bonds (distance) C4'-P energy: -73.456
bonds (distance) P-C4' energy: -83.997
flat angles C4'-P-C4' energy: -101.418
flat angles P-C4'-P energy: -64.132
tors. eta vs tors. theta energy: -116.904
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: 7, replica: 1
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -1157.302681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.302681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.043891 (E_RNA)
where:
Base-Base interactions energy: -788.606
where: short stacking energy: -337.680
Base-Backbone interact. energy: -3.161
local terms energy: -366.277099
where:
bonds (distance) C4'-P energy: -56.374
bonds (distance) P-C4' energy: -83.480
flat angles C4'-P-C4' energy: -77.619
flat angles P-C4'-P energy: -53.916
tors. eta vs tors. theta energy: -94.888
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: 8, replica: 5
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -1123.151526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.151526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.076181 (E_RNA)
where:
Base-Base interactions energy: -744.633
where: short stacking energy: -333.630
Base-Backbone interact. energy: 2.276
local terms energy: -382.719872
where:
bonds (distance) C4'-P energy: -80.927
bonds (distance) P-C4' energy: -79.739
flat angles C4'-P-C4' energy: -84.060
flat angles P-C4'-P energy: -55.058
tors. eta vs tors. theta energy: -82.937
Dist. restrs. and SS energy: 1.925 (S_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: 207
Temperature: 1.300000
Total energy: -1122.441660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.441660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.592529 (E_RNA)
where:
Base-Base interactions energy: -748.426
where: short stacking energy: -325.714
Base-Backbone interact. energy: -1.632
local terms energy: -374.534353
where:
bonds (distance) C4'-P energy: -74.148
bonds (distance) P-C4' energy: -83.577
flat angles C4'-P-C4' energy: -93.400
flat angles P-C4'-P energy: -48.300
tors. eta vs tors. theta energy: -75.109
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: 10, replica: 2
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -1080.299216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.299216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.752672 (E_RNA)
where:
Base-Base interactions energy: -707.489
where: short stacking energy: -294.455
Base-Backbone interact. energy: 0.750
local terms energy: -375.013782
where:
bonds (distance) C4'-P energy: -90.605
bonds (distance) P-C4' energy: -74.223
flat angles C4'-P-C4' energy: -92.317
flat angles P-C4'-P energy: -45.589
tors. eta vs tors. theta energy: -72.279
Dist. restrs. and SS energy: 1.453 (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: 8
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1749.250028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.250028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1750.109917 (E_RNA)
where:
Base-Base interactions energy: -1212.214
where: short stacking energy: -533.515
Base-Backbone interact. energy: -0.135
local terms energy: -537.760360
where:
bonds (distance) C4'-P energy: -86.444
bonds (distance) P-C4' energy: -99.360
flat angles C4'-P-C4' energy: -118.215
flat angles P-C4'-P energy: -72.720
tors. eta vs tors. theta energy: -161.021
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: 2, replica: 9
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1669.529832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.529832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.985297 (E_RNA)
where:
Base-Base interactions energy: -1129.621
where: short stacking energy: -492.590
Base-Backbone interact. energy: 0.035
local terms energy: -540.399169
where:
bonds (distance) C4'-P energy: -93.928
bonds (distance) P-C4' energy: -95.715
flat angles C4'-P-C4' energy: -117.390
flat angles P-C4'-P energy: -81.252
tors. eta vs tors. theta energy: -152.115
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: 3, replica: 10
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1568.948015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.948015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.700257 (E_RNA)
where:
Base-Base interactions energy: -1053.769
where: short stacking energy: -454.860
Base-Backbone interact. energy: -1.933
local terms energy: -514.998256
where:
bonds (distance) C4'-P energy: -91.688
bonds (distance) P-C4' energy: -93.115
flat angles C4'-P-C4' energy: -110.947
flat angles P-C4'-P energy: -69.355
tors. eta vs tors. theta energy: -149.893
Dist. restrs. and SS energy: 1.752 (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: 3
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1497.866578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.866578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.569739 (E_RNA)
where:
Base-Base interactions energy: -1019.015
where: short stacking energy: -429.536
Base-Backbone interact. energy: -0.310
local terms energy: -480.244686
where:
bonds (distance) C4'-P energy: -88.827
bonds (distance) P-C4' energy: -97.152
flat angles C4'-P-C4' energy: -105.327
flat angles P-C4'-P energy: -56.564
tors. eta vs tors. theta energy: -132.374
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: 5, replica: 6
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1339.015244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.015244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.032868 (E_RNA)
where:
Base-Base interactions energy: -893.442
where: short stacking energy: -393.714
Base-Backbone interact. energy: -2.200
local terms energy: -444.391031
where:
bonds (distance) C4'-P energy: -75.936
bonds (distance) P-C4' energy: -93.865
flat angles C4'-P-C4' energy: -99.179
flat angles P-C4'-P energy: -62.032
tors. eta vs tors. theta energy: -113.378
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: 6, replica: 4
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -1296.013769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.013769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.477401 (E_RNA)
where:
Base-Base interactions energy: -859.559
where: short stacking energy: -373.990
Base-Backbone interact. energy: 0.700
local terms energy: -438.618658
where:
bonds (distance) C4'-P energy: -86.567
bonds (distance) P-C4' energy: -73.858
flat angles C4'-P-C4' energy: -96.396
flat angles P-C4'-P energy: -75.301
tors. eta vs tors. theta energy: -106.497
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: 7, replica: 5
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -1140.121262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.121262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.508348 (E_RNA)
where:
Base-Base interactions energy: -768.804
where: short stacking energy: -349.892
Base-Backbone interact. energy: 1.997
local terms energy: -374.701799
where:
bonds (distance) C4'-P energy: -84.531
bonds (distance) P-C4' energy: -72.649
flat angles C4'-P-C4' energy: -78.912
flat angles P-C4'-P energy: -49.158
tors. eta vs tors. theta energy: -89.453
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: 8, replica: 1
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -1139.351177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.351177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.172971 (E_RNA)
where:
Base-Base interactions energy: -759.702
where: short stacking energy: -330.080
Base-Backbone interact. energy: 1.340
local terms energy: -381.810864
where:
bonds (distance) C4'-P energy: -71.787
bonds (distance) P-C4' energy: -85.614
flat angles C4'-P-C4' energy: -95.278
flat angles P-C4'-P energy: -49.648
tors. eta vs tors. theta energy: -79.484
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: 7
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -1083.001355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.001355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.468863 (E_RNA)
where:
Base-Base interactions energy: -702.805
where: short stacking energy: -285.957
Base-Backbone interact. energy: -1.239
local terms energy: -381.424222
where:
bonds (distance) C4'-P energy: -96.493
bonds (distance) P-C4' energy: -78.290
flat angles C4'-P-C4' energy: -79.698
flat angles P-C4'-P energy: -46.521
tors. eta vs tors. theta energy: -80.422
Dist. restrs. and SS energy: 2.468 (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: 2
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -1079.368669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.368669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.984151 (E_RNA)
where:
Base-Base interactions energy: -690.120
where: short stacking energy: -306.946
Base-Backbone interact. energy: 4.091
local terms energy: -394.954506
where:
bonds (distance) C4'-P energy: -72.527
bonds (distance) P-C4' energy: -81.562
flat angles C4'-P-C4' energy: -94.282
flat angles P-C4'-P energy: -57.443
tors. eta vs tors. theta energy: -89.140
Dist. restrs. and SS energy: 1.615 (S_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: -1740.589234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1740.589234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.328141 (E_RNA)
where:
Base-Base interactions energy: -1193.482
where: short stacking energy: -521.828
Base-Backbone interact. energy: -0.968
local terms energy: -546.877532
where:
bonds (distance) C4'-P energy: -115.289
bonds (distance) P-C4' energy: -82.985
flat angles C4'-P-C4' energy: -114.926
flat angles P-C4'-P energy: -72.008
tors. eta vs tors. theta energy: -161.670
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: 2, replica: 10
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1626.025430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.025430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.271579 (E_RNA)
where:
Base-Base interactions energy: -1115.936
where: short stacking energy: -498.571
Base-Backbone interact. energy: -0.341
local terms energy: -510.994217
where:
bonds (distance) C4'-P energy: -83.981
bonds (distance) P-C4' energy: -96.877
flat angles C4'-P-C4' energy: -100.007
flat angles P-C4'-P energy: -79.791
tors. eta vs tors. theta energy: -150.338
Dist. restrs. and SS energy: 1.246 (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: 9
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1638.223385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.223385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.582582 (E_RNA)
where:
Base-Base interactions energy: -1120.725
where: short stacking energy: -474.580
Base-Backbone interact. energy: -2.154
local terms energy: -515.704185
where:
bonds (distance) C4'-P energy: -87.635
bonds (distance) P-C4' energy: -95.878
flat angles C4'-P-C4' energy: -116.228
flat angles P-C4'-P energy: -68.489
tors. eta vs tors. theta energy: -147.474
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: 4, replica: 3
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1441.061722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.061722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.459853 (E_RNA)
where:
Base-Base interactions energy: -964.588
where: short stacking energy: -430.688
Base-Backbone interact. energy: -0.530
local terms energy: -476.341460
where:
bonds (distance) C4'-P energy: -97.156
bonds (distance) P-C4' energy: -86.464
flat angles C4'-P-C4' energy: -87.829
flat angles P-C4'-P energy: -72.770
tors. eta vs tors. theta energy: -132.122
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: 5, replica: 6
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1341.373174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.373174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.689965 (E_RNA)
where:
Base-Base interactions energy: -901.739
where: short stacking energy: -405.445
Base-Backbone interact. energy: -0.967
local terms energy: -439.984108
where:
bonds (distance) C4'-P energy: -86.499
bonds (distance) P-C4' energy: -95.607
flat angles C4'-P-C4' energy: -91.889
flat angles P-C4'-P energy: -53.163
tors. eta vs tors. theta energy: -112.826
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: 6, replica: 4
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -1335.820864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.820864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.717351 (E_RNA)
where:
Base-Base interactions energy: -887.436
where: short stacking energy: -395.343
Base-Backbone interact. energy: -1.087
local terms energy: -448.194234
where:
bonds (distance) C4'-P energy: -77.093
bonds (distance) P-C4' energy: -90.939
flat angles C4'-P-C4' energy: -102.925
flat angles P-C4'-P energy: -67.792
tors. eta vs tors. theta energy: -109.445
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: 7, replica: 5
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -1190.829408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.829408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.645392 (E_RNA)
where:
Base-Base interactions energy: -769.625
where: short stacking energy: -312.197
Base-Backbone interact. energy: -1.359
local terms energy: -421.661287
where:
bonds (distance) C4'-P energy: -92.647
bonds (distance) P-C4' energy: -86.334
flat angles C4'-P-C4' energy: -93.316
flat angles P-C4'-P energy: -63.754
tors. eta vs tors. theta energy: -85.610
Dist. restrs. and SS energy: 1.816 (S_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: 209
Temperature: 1.250000
Total energy: -1141.069269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.069269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.445632 (E_RNA)
where:
Base-Base interactions energy: -747.987
where: short stacking energy: -318.371
Base-Backbone interact. energy: 1.928
local terms energy: -396.386882
where:
bonds (distance) C4'-P energy: -83.633
bonds (distance) P-C4' energy: -82.421
flat angles C4'-P-C4' energy: -94.097
flat angles P-C4'-P energy: -50.534
tors. eta vs tors. theta energy: -85.702
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: 9, replica: 7
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -1092.849381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.849381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.382310 (E_RNA)
where:
Base-Base interactions energy: -722.646
where: short stacking energy: -302.762
Base-Backbone interact. energy: -1.342
local terms energy: -370.394017
where:
bonds (distance) C4'-P energy: -77.735
bonds (distance) P-C4' energy: -88.456
flat angles C4'-P-C4' energy: -71.734
flat angles P-C4'-P energy: -55.160
tors. eta vs tors. theta energy: -77.309
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: 2
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -1098.484608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.484608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.568854 (E_RNA)
where:
Base-Base interactions energy: -721.084
where: short stacking energy: -318.030
Base-Backbone interact. energy: -1.404
local terms energy: -378.081212
where:
bonds (distance) C4'-P energy: -69.870
bonds (distance) P-C4' energy: -79.059
flat angles C4'-P-C4' energy: -81.090
flat angles P-C4'-P energy: -60.620
tors. eta vs tors. theta energy: -87.442
Dist. restrs. and SS energy: 2.084 (S_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: -1754.786176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.786176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.564972 (E_RNA)
where:
Base-Base interactions energy: -1209.504
where: short stacking energy: -496.517
Base-Backbone interact. energy: -2.214
local terms energy: -544.846164
where:
bonds (distance) C4'-P energy: -98.824
bonds (distance) P-C4' energy: -97.934
flat angles C4'-P-C4' energy: -115.371
flat angles P-C4'-P energy: -74.445
tors. eta vs tors. theta energy: -158.272
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: 2, replica: 10
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1652.246568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.246568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.380698 (E_RNA)
where:
Base-Base interactions energy: -1118.710
where: short stacking energy: -495.624
Base-Backbone interact. energy: -0.613
local terms energy: -535.057658
where:
bonds (distance) C4'-P energy: -97.379
bonds (distance) P-C4' energy: -94.656
flat angles C4'-P-C4' energy: -111.098
flat angles P-C4'-P energy: -77.618
tors. eta vs tors. theta energy: -154.306
Dist. restrs. and SS energy: 2.134 (S_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: 210
Temperature: 1.000000
Total energy: -1644.360226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.360226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.010253 (E_RNA)
where:
Base-Base interactions energy: -1130.819
where: short stacking energy: -496.015
Base-Backbone interact. energy: 0.117
local terms energy: -514.308915
where:
bonds (distance) C4'-P energy: -91.302
bonds (distance) P-C4' energy: -87.444
flat angles C4'-P-C4' energy: -116.950
flat angles P-C4'-P energy: -72.050
tors. eta vs tors. theta energy: -146.562
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: 3
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1461.334398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.334398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.256815 (E_RNA)
where:
Base-Base interactions energy: -985.271
where: short stacking energy: -427.739
Base-Backbone interact. energy: -3.368
local terms energy: -473.618232
where:
bonds (distance) C4'-P energy: -87.092
bonds (distance) P-C4' energy: -93.169
flat angles C4'-P-C4' energy: -89.889
flat angles P-C4'-P energy: -64.612
tors. eta vs tors. theta energy: -138.855
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: 5, replica: 6
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1339.501582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.932511 (E_RNA)
where:
Base-Base interactions energy: -884.882
where: short stacking energy: -388.638
Base-Backbone interact. energy: -2.384
local terms energy: -453.666321
where:
bonds (distance) C4'-P energy: -82.418
bonds (distance) P-C4' energy: -78.898
flat angles C4'-P-C4' energy: -108.269
flat angles P-C4'-P energy: -61.529
tors. eta vs tors. theta energy: -122.553
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: 4
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -1293.881474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.881474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.082698 (E_RNA)
where:
Base-Base interactions energy: -874.416
where: short stacking energy: -370.261
Base-Backbone interact. energy: -0.013
local terms energy: -421.654187
where:
bonds (distance) C4'-P energy: -75.903
bonds (distance) P-C4' energy: -80.385
flat angles C4'-P-C4' energy: -103.076
flat angles P-C4'-P energy: -57.710
tors. eta vs tors. theta energy: -104.580
Dist. restrs. and SS energy: 2.201 (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: 5
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -1155.454495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.454495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.121823 (E_RNA)
where:
Base-Base interactions energy: -759.123
where: short stacking energy: -314.202
Base-Backbone interact. energy: -2.359
local terms energy: -395.639996
where:
bonds (distance) C4'-P energy: -77.650
bonds (distance) P-C4' energy: -69.959
flat angles C4'-P-C4' energy: -102.424
flat angles P-C4'-P energy: -61.166
tors. eta vs tors. theta energy: -84.441
Dist. restrs. and SS energy: 1.667 (S_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: 210
Temperature: 1.250000
Total energy: -1136.481962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.481962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.780834 (E_RNA)
where:
Base-Base interactions energy: -763.131
where: short stacking energy: -337.563
Base-Backbone interact. energy: -0.418
local terms energy: -374.232488
where:
bonds (distance) C4'-P energy: -65.689
bonds (distance) P-C4' energy: -81.364
flat angles C4'-P-C4' energy: -92.677
flat angles P-C4'-P energy: -52.069
tors. eta vs tors. theta energy: -82.432
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: 9, replica: 7
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -1077.038260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.038260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.960148 (E_RNA)
where:
Base-Base interactions energy: -675.561
where: short stacking energy: -292.510
Base-Backbone interact. energy: -1.149
local terms energy: -402.250438
where:
bonds (distance) C4'-P energy: -74.927
bonds (distance) P-C4' energy: -92.379
flat angles C4'-P-C4' energy: -87.358
flat angles P-C4'-P energy: -58.199
tors. eta vs tors. theta energy: -89.387
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -1067.982547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.982547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.083033 (E_RNA)
where:
Base-Base interactions energy: -693.745
where: short stacking energy: -296.538
Base-Backbone interact. energy: 2.915
local terms energy: -378.252117
where:
bonds (distance) C4'-P energy: -83.156
bonds (distance) P-C4' energy: -102.344
flat angles C4'-P-C4' energy: -81.376
flat angles P-C4'-P energy: -43.824
tors. eta vs tors. theta energy: -67.551
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: 1, replica: 8
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1724.794576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1724.794576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.461896 (E_RNA)
where:
Base-Base interactions energy: -1187.497
where: short stacking energy: -515.195
Base-Backbone interact. energy: -1.409
local terms energy: -536.555537
where:
bonds (distance) C4'-P energy: -97.423
bonds (distance) P-C4' energy: -95.821
flat angles C4'-P-C4' energy: -116.871
flat angles P-C4'-P energy: -71.256
tors. eta vs tors. theta energy: -155.185
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: 9
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1666.666251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.666251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.770480 (E_RNA)
where:
Base-Base interactions energy: -1143.260
where: short stacking energy: -476.736
Base-Backbone interact. energy: 1.680
local terms energy: -526.191087
where:
bonds (distance) C4'-P energy: -88.535
bonds (distance) P-C4' energy: -106.679
flat angles C4'-P-C4' energy: -107.697
flat angles P-C4'-P energy: -79.931
tors. eta vs tors. theta energy: -143.350
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: 3, replica: 10
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1584.104204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.104204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.236885 (E_RNA)
where:
Base-Base interactions energy: -1087.273
where: short stacking energy: -472.291
Base-Backbone interact. energy: -2.781
local terms energy: -496.183102
where:
bonds (distance) C4'-P energy: -80.506
bonds (distance) P-C4' energy: -99.136
flat angles C4'-P-C4' energy: -98.624
flat angles P-C4'-P energy: -72.527
tors. eta vs tors. theta energy: -145.390
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: 4, replica: 3
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1439.285086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.285086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.489171 (E_RNA)
where:
Base-Base interactions energy: -977.162
where: short stacking energy: -410.482
Base-Backbone interact. energy: 0.076
local terms energy: -463.403087
where:
bonds (distance) C4'-P energy: -92.420
bonds (distance) P-C4' energy: -80.043
flat angles C4'-P-C4' energy: -99.580
flat angles P-C4'-P energy: -67.632
tors. eta vs tors. theta energy: -123.728
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: 5, replica: 6
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -1326.175905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.175905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.796975 (E_RNA)
where:
Base-Base interactions energy: -869.197
where: short stacking energy: -394.389
Base-Backbone interact. energy: -0.462
local terms energy: -457.137714
where:
bonds (distance) C4'-P energy: -79.638
bonds (distance) P-C4' energy: -99.998
flat angles C4'-P-C4' energy: -86.356
flat angles P-C4'-P energy: -71.141
tors. eta vs tors. theta energy: -120.004
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: 6, replica: 4
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -1278.530334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.530334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.939417 (E_RNA)
where:
Base-Base interactions energy: -847.319
where: short stacking energy: -369.086
Base-Backbone interact. energy: -0.676
local terms energy: -431.944361
where:
bonds (distance) C4'-P energy: -83.618
bonds (distance) P-C4' energy: -83.054
flat angles C4'-P-C4' energy: -95.889
flat angles P-C4'-P energy: -64.391
tors. eta vs tors. theta energy: -104.992
Dist. restrs. and SS energy: 1.409 (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: 5
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -1190.449279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.449279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.819547 (E_RNA)
where:
Base-Base interactions energy: -773.103
where: short stacking energy: -359.415
Base-Backbone interact. energy: -0.278
local terms energy: -418.439061
where:
bonds (distance) C4'-P energy: -82.621
bonds (distance) P-C4' energy: -80.631
flat angles C4'-P-C4' energy: -89.511
flat angles P-C4'-P energy: -60.879
tors. eta vs tors. theta energy: -104.798
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: 8, replica: 1
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -1112.293793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.293793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.434529 (E_RNA)
where:
Base-Base interactions energy: -739.979
where: short stacking energy: -323.281
Base-Backbone interact. energy: -0.881
local terms energy: -372.573663
where:
bonds (distance) C4'-P energy: -84.379
bonds (distance) P-C4' energy: -76.874
flat angles C4'-P-C4' energy: -94.694
flat angles P-C4'-P energy: -42.634
tors. eta vs tors. theta energy: -73.992
Dist. restrs. and SS energy: 1.141 (S_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: 211
Temperature: 1.300000
Total energy: -1123.287053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.287053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.446469 (E_RNA)
where:
Base-Base interactions energy: -750.957
where: short stacking energy: -308.521
Base-Backbone interact. energy: 1.480
local terms energy: -374.968904
where:
bonds (distance) C4'-P energy: -78.940
bonds (distance) P-C4' energy: -63.061
flat angles C4'-P-C4' energy: -89.594
flat angles P-C4'-P energy: -62.621
tors. eta vs tors. theta energy: -80.753
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: 2
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -1043.676022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.676022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.113157 (E_RNA)
where:
Base-Base interactions energy: -669.537
where: short stacking energy: -283.597
Base-Backbone interact. energy: -1.281
local terms energy: -373.295403
where:
bonds (distance) C4'-P energy: -76.092
bonds (distance) P-C4' energy: -75.073
flat angles C4'-P-C4' energy: -87.220
flat angles P-C4'-P energy: -53.379
tors. eta vs tors. theta energy: -81.531
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: 1, replica: 8
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1743.294399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.294399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.634438 (E_RNA)
where:
Base-Base interactions energy: -1198.227
where: short stacking energy: -506.704
Base-Backbone interact. energy: -1.270
local terms energy: -545.137906
where:
bonds (distance) C4'-P energy: -104.807
bonds (distance) P-C4' energy: -95.645
flat angles C4'-P-C4' energy: -113.802
flat angles P-C4'-P energy: -70.807
tors. eta vs tors. theta energy: -160.077
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: 2, replica: 9
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1655.781394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.781394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.192963 (E_RNA)
where:
Base-Base interactions energy: -1143.575
where: short stacking energy: -471.587
Base-Backbone interact. energy: 1.526
local terms energy: -514.143731
where:
bonds (distance) C4'-P energy: -96.280
bonds (distance) P-C4' energy: -93.837
flat angles C4'-P-C4' energy: -105.938
flat angles P-C4'-P energy: -83.500
tors. eta vs tors. theta energy: -134.590
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: 3, replica: 10
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1573.277428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.518151 (E_RNA)
where:
Base-Base interactions energy: -1062.654
where: short stacking energy: -467.366
Base-Backbone interact. energy: 1.150
local terms energy: -513.014039
where:
bonds (distance) C4'-P energy: -96.642
bonds (distance) P-C4' energy: -97.050
flat angles C4'-P-C4' energy: -103.857
flat angles P-C4'-P energy: -77.914
tors. eta vs tors. theta energy: -137.552
Dist. restrs. and SS energy: 1.241 (S_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: 212
Temperature: 1.050000
Total energy: -1461.701799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.701799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.912587 (E_RNA)
where:
Base-Base interactions energy: -976.187
where: short stacking energy: -434.691
Base-Backbone interact. energy: -1.600
local terms energy: -485.126011
where:
bonds (distance) C4'-P energy: -100.121
bonds (distance) P-C4' energy: -85.684
flat angles C4'-P-C4' energy: -100.000
flat angles P-C4'-P energy: -62.973
tors. eta vs tors. theta energy: -136.348
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: 5, replica: 6
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1328.672303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.672303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.362117 (E_RNA)
where:
Base-Base interactions energy: -858.126
where: short stacking energy: -363.327
Base-Backbone interact. energy: -1.780
local terms energy: -469.456318
where:
bonds (distance) C4'-P energy: -100.201
bonds (distance) P-C4' energy: -94.110
flat angles C4'-P-C4' energy: -90.922
flat angles P-C4'-P energy: -72.268
tors. eta vs tors. theta energy: -111.956
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: 6, replica: 4
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -1287.276746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.276746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.128153 (E_RNA)
where:
Base-Base interactions energy: -854.495
where: short stacking energy: -364.767
Base-Backbone interact. energy: -3.472
local terms energy: -431.160804
where:
bonds (distance) C4'-P energy: -87.513
bonds (distance) P-C4' energy: -85.691
flat angles C4'-P-C4' energy: -96.482
flat angles P-C4'-P energy: -54.296
tors. eta vs tors. theta energy: -107.179
Dist. restrs. and SS energy: 1.851 (S_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: -1182.725423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.725423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.162741 (E_RNA)
where:
Base-Base interactions energy: -776.057
where: short stacking energy: -333.366
Base-Backbone interact. energy: 0.441
local terms energy: -408.546472
where:
bonds (distance) C4'-P energy: -89.191
bonds (distance) P-C4' energy: -70.974
flat angles C4'-P-C4' energy: -97.933
flat angles P-C4'-P energy: -57.511
tors. eta vs tors. theta energy: -92.938
Dist. restrs. and SS energy: 1.437 (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: 1
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -1112.106516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.106516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.057579 (E_RNA)
where:
Base-Base interactions energy: -733.280
where: short stacking energy: -278.777
Base-Backbone interact. energy: 3.679
local terms energy: -383.455935
where:
bonds (distance) C4'-P energy: -89.826
bonds (distance) P-C4' energy: -83.606
flat angles C4'-P-C4' energy: -79.912
flat angles P-C4'-P energy: -60.138
tors. eta vs tors. theta energy: -69.974
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: 9, replica: 7
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -1121.268593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.268593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.763266 (E_RNA)
where:
Base-Base interactions energy: -749.325
where: short stacking energy: -325.951
Base-Backbone interact. energy: -0.890
local terms energy: -372.547431
where:
bonds (distance) C4'-P energy: -75.219
bonds (distance) P-C4' energy: -81.038
flat angles C4'-P-C4' energy: -91.741
flat angles P-C4'-P energy: -50.829
tors. eta vs tors. theta energy: -73.721
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: 10, replica: 2
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -1085.451397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.451397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.610530 (E_RNA)
where:
Base-Base interactions energy: -713.541
where: short stacking energy: -298.254
Base-Backbone interact. energy: 0.945
local terms energy: -375.014468
where:
bonds (distance) C4'-P energy: -57.283
bonds (distance) P-C4' energy: -82.222
flat angles C4'-P-C4' energy: -94.182
flat angles P-C4'-P energy: -62.541
tors. eta vs tors. theta energy: -78.787
Dist. restrs. and SS energy: 2.159 (S_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: -1732.218925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.218925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.232167 (E_RNA)
where:
Base-Base interactions energy: -1182.767
where: short stacking energy: -513.727
Base-Backbone interact. energy: 1.361
local terms energy: -552.826442
where:
bonds (distance) C4'-P energy: -103.000
bonds (distance) P-C4' energy: -103.131
flat angles C4'-P-C4' energy: -113.770
flat angles P-C4'-P energy: -75.264
tors. eta vs tors. theta energy: -157.662
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: 2, replica: 9
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1676.799098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.799098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.873860 (E_RNA)
where:
Base-Base interactions energy: -1172.859
where: short stacking energy: -498.721
Base-Backbone interact. energy: -1.765
local terms energy: -503.249988
where:
bonds (distance) C4'-P energy: -80.670
bonds (distance) P-C4' energy: -105.757
flat angles C4'-P-C4' energy: -99.941
flat angles P-C4'-P energy: -70.461
tors. eta vs tors. theta energy: -146.422
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: 3, replica: 10
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1591.947497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.947497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.244050 (E_RNA)
where:
Base-Base interactions energy: -1081.476
where: short stacking energy: -477.021
Base-Backbone interact. energy: -0.594
local terms energy: -510.173562
where:
bonds (distance) C4'-P energy: -85.485
bonds (distance) P-C4' energy: -90.406
flat angles C4'-P-C4' energy: -104.689
flat angles P-C4'-P energy: -80.473
tors. eta vs tors. theta energy: -149.120
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: 6
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1376.879187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.879187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.367539 (E_RNA)
where:
Base-Base interactions energy: -932.409
where: short stacking energy: -430.690
Base-Backbone interact. energy: -1.511
local terms energy: -443.447772
where:
bonds (distance) C4'-P energy: -82.059
bonds (distance) P-C4' energy: -62.418
flat angles C4'-P-C4' energy: -108.811
flat angles P-C4'-P energy: -71.013
tors. eta vs tors. theta energy: -119.146
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: 3
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1417.390395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.390395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.296049 (E_RNA)
where:
Base-Base interactions energy: -963.249
where: short stacking energy: -429.942
Base-Backbone interact. energy: -0.300
local terms energy: -455.747073
where:
bonds (distance) C4'-P energy: -78.311
bonds (distance) P-C4' energy: -84.481
flat angles C4'-P-C4' energy: -93.143
flat angles P-C4'-P energy: -69.130
tors. eta vs tors. theta energy: -130.682
Dist. restrs. and SS energy: 1.906 (S_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: 213
Temperature: 1.150000
Total energy: -1284.362846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.362846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.119836 (E_RNA)
where:
Base-Base interactions energy: -837.723
where: short stacking energy: -378.076
Base-Backbone interact. energy: -1.157
local terms energy: -446.239449
where:
bonds (distance) C4'-P energy: -94.038
bonds (distance) P-C4' energy: -85.078
flat angles C4'-P-C4' energy: -92.893
flat angles P-C4'-P energy: -59.466
tors. eta vs tors. theta energy: -114.764
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: 7, replica: 5
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -1174.239172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.239172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.562484 (E_RNA)
where:
Base-Base interactions energy: -755.331
where: short stacking energy: -336.085
Base-Backbone interact. energy: -1.600
local terms energy: -418.631442
where:
bonds (distance) C4'-P energy: -97.147
bonds (distance) P-C4' energy: -85.346
flat angles C4'-P-C4' energy: -83.067
flat angles P-C4'-P energy: -58.155
tors. eta vs tors. theta energy: -94.916
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: 8, replica: 7
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -1130.179389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.179389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.279867 (E_RNA)
where:
Base-Base interactions energy: -744.835
where: short stacking energy: -311.245
Base-Backbone interact. energy: -0.324
local terms energy: -386.120526
where:
bonds (distance) C4'-P energy: -97.062
bonds (distance) P-C4' energy: -64.077
flat angles C4'-P-C4' energy: -87.966
flat angles P-C4'-P energy: -56.691
tors. eta vs tors. theta energy: -80.325
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: 9, replica: 1
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -1093.191304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.191304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.522245 (E_RNA)
where:
Base-Base interactions energy: -709.078
where: short stacking energy: -317.257
Base-Backbone interact. energy: 0.003
local terms energy: -385.447179
where:
bonds (distance) C4'-P energy: -70.113
bonds (distance) P-C4' energy: -82.343
flat angles C4'-P-C4' energy: -79.036
flat angles P-C4'-P energy: -64.354
tors. eta vs tors. theta energy: -89.602
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: 2
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -1059.260362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.260362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.692314 (E_RNA)
where:
Base-Base interactions energy: -731.243
where: short stacking energy: -304.288
Base-Backbone interact. energy: 0.061
local terms energy: -329.510438
where:
bonds (distance) C4'-P energy: -52.940
bonds (distance) P-C4' energy: -80.528
flat angles C4'-P-C4' energy: -79.001
flat angles P-C4'-P energy: -33.271
tors. eta vs tors. theta energy: -83.770
Dist. restrs. and SS energy: 1.432 (S_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: -1739.124041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1739.124041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.085821 (E_RNA)
where:
Base-Base interactions energy: -1190.345
where: short stacking energy: -521.659
Base-Backbone interact. energy: -0.012
local terms energy: -549.728431
where:
bonds (distance) C4'-P energy: -92.490
bonds (distance) P-C4' energy: -100.988
flat angles C4'-P-C4' energy: -116.728
flat angles P-C4'-P energy: -79.310
tors. eta vs tors. theta energy: -160.212
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: 2, replica: 9
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1702.944819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.944819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.977429 (E_RNA)
where:
Base-Base interactions energy: -1163.768
where: short stacking energy: -502.746
Base-Backbone interact. energy: -2.086
local terms energy: -538.124155
where:
bonds (distance) C4'-P energy: -89.117
bonds (distance) P-C4' energy: -90.315
flat angles C4'-P-C4' energy: -120.760
flat angles P-C4'-P energy: -78.751
tors. eta vs tors. theta energy: -159.182
Dist. restrs. and SS energy: 1.033 (S_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: 214
Temperature: 1.000000
Total energy: -1562.072976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.072976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.407446 (E_RNA)
where:
Base-Base interactions energy: -1055.438
where: short stacking energy: -450.682
Base-Backbone interact. energy: 1.960
local terms energy: -508.930010
where:
bonds (distance) C4'-P energy: -91.517
bonds (distance) P-C4' energy: -99.717
flat angles C4'-P-C4' energy: -104.803
flat angles P-C4'-P energy: -78.367
tors. eta vs tors. theta energy: -134.525
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: 4, replica: 6
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1371.517409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.517409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.385155 (E_RNA)
where:
Base-Base interactions energy: -905.594
where: short stacking energy: -398.247
Base-Backbone interact. energy: 0.637
local terms energy: -467.428593
where:
bonds (distance) C4'-P energy: -89.800
bonds (distance) P-C4' energy: -94.970
flat angles C4'-P-C4' energy: -102.871
flat angles P-C4'-P energy: -71.572
tors. eta vs tors. theta energy: -108.216
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: 5, replica: 3
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1379.006832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.006832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.226851 (E_RNA)
where:
Base-Base interactions energy: -920.233
where: short stacking energy: -388.216
Base-Backbone interact. energy: 0.810
local terms energy: -460.803759
where:
bonds (distance) C4'-P energy: -72.075
bonds (distance) P-C4' energy: -89.084
flat angles C4'-P-C4' energy: -99.422
flat angles P-C4'-P energy: -76.705
tors. eta vs tors. theta energy: -123.519
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: 6, replica: 4
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -1304.559611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.559611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.896505 (E_RNA)
where:
Base-Base interactions energy: -881.911
where: short stacking energy: -403.191
Base-Backbone interact. energy: 3.823
local terms energy: -427.808161
where:
bonds (distance) C4'-P energy: -80.591
bonds (distance) P-C4' energy: -89.230
flat angles C4'-P-C4' energy: -94.984
flat angles P-C4'-P energy: -57.578
tors. eta vs tors. theta energy: -105.426
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: 5
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -1188.564873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.564873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.124647 (E_RNA)
where:
Base-Base interactions energy: -773.788
where: short stacking energy: -336.201
Base-Backbone interact. energy: 2.455
local terms energy: -418.791744
where:
bonds (distance) C4'-P energy: -76.939
bonds (distance) P-C4' energy: -93.934
flat angles C4'-P-C4' energy: -100.053
flat angles P-C4'-P energy: -56.980
tors. eta vs tors. theta energy: -90.886
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: 7
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -1127.432100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.432100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.856762 (E_RNA)
where:
Base-Base interactions energy: -743.189
where: short stacking energy: -338.281
Base-Backbone interact. energy: 2.482
local terms energy: -388.149071
where:
bonds (distance) C4'-P energy: -75.115
bonds (distance) P-C4' energy: -90.508
flat angles C4'-P-C4' energy: -89.345
flat angles P-C4'-P energy: -45.649
tors. eta vs tors. theta energy: -87.532
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: 9, replica: 2
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -1132.440981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.440981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.432292 (E_RNA)
where:
Base-Base interactions energy: -742.667
where: short stacking energy: -333.911
Base-Backbone interact. energy: -0.386
local terms energy: -392.379635
where:
bonds (distance) C4'-P energy: -78.645
bonds (distance) P-C4' energy: -87.423
flat angles C4'-P-C4' energy: -84.733
flat angles P-C4'-P energy: -63.367
tors. eta vs tors. theta energy: -78.210
Dist. restrs. and SS energy: 2.991 (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: 1
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -1076.887093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.887093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.349419 (E_RNA)
where:
Base-Base interactions energy: -685.960
where: short stacking energy: -296.713
Base-Backbone interact. energy: 4.001
local terms energy: -396.389912
where:
bonds (distance) C4'-P energy: -90.234
bonds (distance) P-C4' energy: -73.522
flat angles C4'-P-C4' energy: -94.847
flat angles P-C4'-P energy: -56.177
tors. eta vs tors. theta energy: -81.610
Dist. restrs. and SS energy: 1.462 (S_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: -1720.571808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.571808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.133355 (E_RNA)
where:
Base-Base interactions energy: -1179.304
where: short stacking energy: -520.101
Base-Backbone interact. energy: -1.262
local terms energy: -540.567152
where:
bonds (distance) C4'-P energy: -95.632
bonds (distance) P-C4' energy: -90.793
flat angles C4'-P-C4' energy: -113.133
flat angles P-C4'-P energy: -79.230
tors. eta vs tors. theta energy: -161.778
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: 2, replica: 9
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1661.495147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.495147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.830429 (E_RNA)
where:
Base-Base interactions energy: -1128.969
where: short stacking energy: -482.183
Base-Backbone interact. energy: -1.668
local terms energy: -532.193043
where:
bonds (distance) C4'-P energy: -95.154
bonds (distance) P-C4' energy: -97.172
flat angles C4'-P-C4' energy: -116.096
flat angles P-C4'-P energy: -73.031
tors. eta vs tors. theta energy: -150.740
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: 3, replica: 10
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1570.488856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.488856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.941781 (E_RNA)
where:
Base-Base interactions energy: -1078.143
where: short stacking energy: -472.520
Base-Backbone interact. energy: -1.630
local terms energy: -492.168584
where:
bonds (distance) C4'-P energy: -81.339
bonds (distance) P-C4' energy: -90.052
flat angles C4'-P-C4' energy: -113.072
flat angles P-C4'-P energy: -69.754
tors. eta vs tors. theta energy: -137.951
Dist. restrs. and SS energy: 1.453 (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: 6
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1389.430108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.430108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.044431 (E_RNA)
where:
Base-Base interactions energy: -931.379
where: short stacking energy: -432.718
Base-Backbone interact. energy: -0.807
local terms energy: -458.858443
where:
bonds (distance) C4'-P energy: -87.567
bonds (distance) P-C4' energy: -76.236
flat angles C4'-P-C4' energy: -98.551
flat angles P-C4'-P energy: -63.966
tors. eta vs tors. theta energy: -132.538
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: 5, replica: 3
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1382.640711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.640711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.257058 (E_RNA)
where:
Base-Base interactions energy: -910.399
where: short stacking energy: -393.621
Base-Backbone interact. energy: -0.319
local terms energy: -473.539158
where:
bonds (distance) C4'-P energy: -104.837
bonds (distance) P-C4' energy: -86.455
flat angles C4'-P-C4' energy: -104.404
flat angles P-C4'-P energy: -66.422
tors. eta vs tors. theta energy: -111.422
Dist. restrs. and SS energy: 1.616 (S_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: 215
Temperature: 1.150000
Total energy: -1310.063282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.063282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.319116 (E_RNA)
where:
Base-Base interactions energy: -880.936
where: short stacking energy: -351.063
Base-Backbone interact. energy: -1.404
local terms energy: -428.979636
where:
bonds (distance) C4'-P energy: -81.813
bonds (distance) P-C4' energy: -96.093
flat angles C4'-P-C4' energy: -92.943
flat angles P-C4'-P energy: -60.407
tors. eta vs tors. theta energy: -97.724
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: 5
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -1201.556314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.556314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.546905 (E_RNA)
where:
Base-Base interactions energy: -767.901
where: short stacking energy: -348.999
Base-Backbone interact. energy: 0.356
local terms energy: -435.002630
where:
bonds (distance) C4'-P energy: -83.729
bonds (distance) P-C4' energy: -90.366
flat angles C4'-P-C4' energy: -99.752
flat angles P-C4'-P energy: -60.663
tors. eta vs tors. theta energy: -100.493
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: 8, replica: 7
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -1138.087853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.087853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.375481 (E_RNA)
where:
Base-Base interactions energy: -743.355
where: short stacking energy: -330.759
Base-Backbone interact. energy: -3.014
local terms energy: -394.005964
where:
bonds (distance) C4'-P energy: -77.277
bonds (distance) P-C4' energy: -61.442
flat angles C4'-P-C4' energy: -101.383
flat angles P-C4'-P energy: -65.871
tors. eta vs tors. theta energy: -88.034
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -1151.878871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.878871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.321664 (E_RNA)
where:
Base-Base interactions energy: -762.548
where: short stacking energy: -359.256
Base-Backbone interact. energy: -0.693
local terms energy: -391.080428
where:
bonds (distance) C4'-P energy: -69.932
bonds (distance) P-C4' energy: -82.877
flat angles C4'-P-C4' energy: -89.353
flat angles P-C4'-P energy: -45.159
tors. eta vs tors. theta energy: -103.760
Dist. restrs. and SS energy: 2.443 (S_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: 215
Temperature: 1.350000
Total energy: -1067.150451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.150451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.755708 (E_RNA)
where:
Base-Base interactions energy: -695.051
where: short stacking energy: -281.535
Base-Backbone interact. energy: -0.257
local terms energy: -372.447138
where:
bonds (distance) C4'-P energy: -52.198
bonds (distance) P-C4' energy: -86.164
flat angles C4'-P-C4' energy: -92.619
flat angles P-C4'-P energy: -66.904
tors. eta vs tors. theta energy: -74.562
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: 1, replica: 8
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1692.785193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.785193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.572468 (E_RNA)
where:
Base-Base interactions energy: -1166.099
where: short stacking energy: -500.698
Base-Backbone interact. energy: -1.502
local terms energy: -525.972082
where:
bonds (distance) C4'-P energy: -93.641
bonds (distance) P-C4' energy: -96.566
flat angles C4'-P-C4' energy: -110.921
flat angles P-C4'-P energy: -75.091
tors. eta vs tors. theta energy: -149.754
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: 2, replica: 9
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1678.644981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.644981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.759445 (E_RNA)
where:
Base-Base interactions energy: -1155.117
where: short stacking energy: -497.570
Base-Backbone interact. energy: -0.574
local terms energy: -525.068367
where:
bonds (distance) C4'-P energy: -99.997
bonds (distance) P-C4' energy: -73.258
flat angles C4'-P-C4' energy: -110.195
flat angles P-C4'-P energy: -83.346
tors. eta vs tors. theta energy: -158.272
Dist. restrs. and SS energy: 2.114 (S_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: 216
Temperature: 1.000000
Total energy: -1544.785631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.785631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.465422 (E_RNA)
where:
Base-Base interactions energy: -1049.525
where: short stacking energy: -444.816
Base-Backbone interact. energy: -1.530
local terms energy: -495.410442
where:
bonds (distance) C4'-P energy: -92.103
bonds (distance) P-C4' energy: -92.898
flat angles C4'-P-C4' energy: -100.870
flat angles P-C4'-P energy: -76.041
tors. eta vs tors. theta energy: -133.498
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: 216
Temperature: 1.050000
Total energy: -1363.512865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.512865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.110633 (E_RNA)
where:
Base-Base interactions energy: -899.060
where: short stacking energy: -395.332
Base-Backbone interact. energy: 1.150
local terms energy: -467.200167
where:
bonds (distance) C4'-P energy: -80.303
bonds (distance) P-C4' energy: -86.153
flat angles C4'-P-C4' energy: -111.400
flat angles P-C4'-P energy: -62.956
tors. eta vs tors. theta energy: -126.389
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: 5, replica: 3
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -1344.368413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.368413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.017102 (E_RNA)
where:
Base-Base interactions energy: -901.088
where: short stacking energy: -403.030
Base-Backbone interact. energy: -0.391
local terms energy: -444.538067
where:
bonds (distance) C4'-P energy: -91.953
bonds (distance) P-C4' energy: -82.386
flat angles C4'-P-C4' energy: -104.436
flat angles P-C4'-P energy: -57.639
tors. eta vs tors. theta energy: -108.123
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: 6, replica: 4
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -1320.463808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.463808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.225994 (E_RNA)
where:
Base-Base interactions energy: -909.901
where: short stacking energy: -381.056
Base-Backbone interact. energy: 2.099
local terms energy: -413.423651
where:
bonds (distance) C4'-P energy: -74.233
bonds (distance) P-C4' energy: -76.536
flat angles C4'-P-C4' energy: -83.611
flat angles P-C4'-P energy: -75.797
tors. eta vs tors. theta energy: -103.246
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: 7, replica: 7
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -1181.326798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.326798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.317602 (E_RNA)
where:
Base-Base interactions energy: -795.371
where: short stacking energy: -350.396
Base-Backbone interact. energy: -0.507
local terms energy: -386.439851
where:
bonds (distance) C4'-P energy: -78.332
bonds (distance) P-C4' energy: -86.293
flat angles C4'-P-C4' energy: -86.024
flat angles P-C4'-P energy: -49.411
tors. eta vs tors. theta energy: -86.380
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: 8, replica: 5
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -1141.973993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.973993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.340264 (E_RNA)
where:
Base-Base interactions energy: -756.329
where: short stacking energy: -315.980
Base-Backbone interact. energy: 0.436
local terms energy: -387.447552
where:
bonds (distance) C4'-P energy: -83.377
bonds (distance) P-C4' energy: -88.844
flat angles C4'-P-C4' energy: -74.251
flat angles P-C4'-P energy: -46.987
tors. eta vs tors. theta energy: -93.988
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -1133.017444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.490622 (E_RNA)
where:
Base-Base interactions energy: -768.549
where: short stacking energy: -323.802
Base-Backbone interact. energy: -2.109
local terms energy: -362.832426
where:
bonds (distance) C4'-P energy: -63.703
bonds (distance) P-C4' energy: -80.227
flat angles C4'-P-C4' energy: -94.744
flat angles P-C4'-P energy: -33.337
tors. eta vs tors. theta energy: -90.820
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: 10, replica: 1
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -1076.528547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.528547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.734547 (E_RNA)
where:
Base-Base interactions energy: -717.646
where: short stacking energy: -314.171
Base-Backbone interact. energy: -1.954
local terms energy: -360.134282
where:
bonds (distance) C4'-P energy: -55.846
bonds (distance) P-C4' energy: -78.809
flat angles C4'-P-C4' energy: -79.980
flat angles P-C4'-P energy: -55.442
tors. eta vs tors. theta energy: -90.058
Dist. restrs. and SS energy: 3.206 (S_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: 217
Temperature: 0.900000
Total energy: -1720.962245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.962245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.038649 (E_RNA)
where:
Base-Base interactions energy: -1208.171
where: short stacking energy: -512.856
Base-Backbone interact. energy: -1.664
local terms energy: -512.204434
where:
bonds (distance) C4'-P energy: -88.170
bonds (distance) P-C4' energy: -95.233
flat angles C4'-P-C4' energy: -105.311
flat angles P-C4'-P energy: -67.749
tors. eta vs tors. theta energy: -155.742
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: 9
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1680.514204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.514204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.685235 (E_RNA)
where:
Base-Base interactions energy: -1168.589
where: short stacking energy: -515.963
Base-Backbone interact. energy: -1.727
local terms energy: -511.368614
where:
bonds (distance) C4'-P energy: -90.890
bonds (distance) P-C4' energy: -89.874
flat angles C4'-P-C4' energy: -106.168
flat angles P-C4'-P energy: -66.450
tors. eta vs tors. theta energy: -157.986
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: 10
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1564.324250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.324250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.224093 (E_RNA)
where:
Base-Base interactions energy: -1072.884
where: short stacking energy: -464.017
Base-Backbone interact. energy: -1.396
local terms energy: -490.944549
where:
bonds (distance) C4'-P energy: -76.856
bonds (distance) P-C4' energy: -93.996
flat angles C4'-P-C4' energy: -106.279
flat angles P-C4'-P energy: -77.006
tors. eta vs tors. theta energy: -136.808
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: 4, replica: 3
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1400.812739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.812739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.059676 (E_RNA)
where:
Base-Base interactions energy: -921.241
where: short stacking energy: -402.246
Base-Backbone interact. energy: 0.251
local terms energy: -481.070321
where:
bonds (distance) C4'-P energy: -90.265
bonds (distance) P-C4' energy: -94.816
flat angles C4'-P-C4' energy: -109.446
flat angles P-C4'-P energy: -67.335
tors. eta vs tors. theta energy: -119.208
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: 5, replica: 6
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1325.277092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.277092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.050168 (E_RNA)
where:
Base-Base interactions energy: -883.332
where: short stacking energy: -363.292
Base-Backbone interact. energy: -0.771
local terms energy: -442.947979
where:
bonds (distance) C4'-P energy: -92.942
bonds (distance) P-C4' energy: -89.762
flat angles C4'-P-C4' energy: -105.352
flat angles P-C4'-P energy: -56.506
tors. eta vs tors. theta energy: -98.386
Dist. restrs. and SS energy: 1.773 (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: 4
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -1293.567216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.567216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.338445 (E_RNA)
where:
Base-Base interactions energy: -857.609
where: short stacking energy: -353.797
Base-Backbone interact. energy: -0.614
local terms energy: -436.115151
where:
bonds (distance) C4'-P energy: -100.793
bonds (distance) P-C4' energy: -86.683
flat angles C4'-P-C4' energy: -90.321
flat angles P-C4'-P energy: -61.184
tors. eta vs tors. theta energy: -97.134
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: 7
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -1149.952514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.952514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.086454 (E_RNA)
where:
Base-Base interactions energy: -750.282
where: short stacking energy: -330.766
Base-Backbone interact. energy: -2.744
local terms energy: -398.060236
where:
bonds (distance) C4'-P energy: -73.246
bonds (distance) P-C4' energy: -85.196
flat angles C4'-P-C4' energy: -99.422
flat angles P-C4'-P energy: -54.954
tors. eta vs tors. theta energy: -85.242
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: 5
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -1108.608557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.608557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.313158 (E_RNA)
where:
Base-Base interactions energy: -714.958
where: short stacking energy: -309.869
Base-Backbone interact. energy: 0.279
local terms energy: -395.634260
where:
bonds (distance) C4'-P energy: -77.662
bonds (distance) P-C4' energy: -80.628
flat angles C4'-P-C4' energy: -91.939
flat angles P-C4'-P energy: -65.999
tors. eta vs tors. theta energy: -79.406
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -1099.241650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.241650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.103409 (E_RNA)
where:
Base-Base interactions energy: -706.269
where: short stacking energy: -301.169
Base-Backbone interact. energy: 0.628
local terms energy: -396.462431
where:
bonds (distance) C4'-P energy: -89.956
bonds (distance) P-C4' energy: -70.731
flat angles C4'-P-C4' energy: -83.012
flat angles P-C4'-P energy: -71.238
tors. eta vs tors. theta energy: -81.525
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: 10, replica: 1
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -1038.565850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.565850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.817323 (E_RNA)
where:
Base-Base interactions energy: -693.427
where: short stacking energy: -307.401
Base-Backbone interact. energy: -1.371
local terms energy: -345.019335
where:
bonds (distance) C4'-P energy: -64.530
bonds (distance) P-C4' energy: -73.095
flat angles C4'-P-C4' energy: -84.536
flat angles P-C4'-P energy: -37.465
tors. eta vs tors. theta energy: -85.393
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: 1, replica: 9
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1689.477115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.477115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.982894 (E_RNA)
where:
Base-Base interactions energy: -1174.707
where: short stacking energy: -483.055
Base-Backbone interact. energy: -0.763
local terms energy: -515.513345
where:
bonds (distance) C4'-P energy: -100.692
bonds (distance) P-C4' energy: -94.368
flat angles C4'-P-C4' energy: -102.709
flat angles P-C4'-P energy: -74.535
tors. eta vs tors. theta energy: -143.210
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: 2, replica: 8
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1706.638942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.638942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.297453 (E_RNA)
where:
Base-Base interactions energy: -1179.948
where: short stacking energy: -498.640
Base-Backbone interact. energy: -1.623
local terms energy: -525.726463
where:
bonds (distance) C4'-P energy: -85.338
bonds (distance) P-C4' energy: -94.685
flat angles C4'-P-C4' energy: -103.852
flat angles P-C4'-P energy: -75.971
tors. eta vs tors. theta energy: -165.880
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: 3, replica: 10
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1574.290778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.290778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.531714 (E_RNA)
where:
Base-Base interactions energy: -1058.850
where: short stacking energy: -466.452
Base-Backbone interact. energy: 4.075
local terms energy: -520.756787
where:
bonds (distance) C4'-P energy: -98.225
bonds (distance) P-C4' energy: -98.542
flat angles C4'-P-C4' energy: -100.963
flat angles P-C4'-P energy: -73.874
tors. eta vs tors. theta energy: -149.153
Dist. restrs. and SS energy: 1.241 (S_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: 218
Temperature: 1.050000
Total energy: -1448.467303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.467303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.276427 (E_RNA)
where:
Base-Base interactions energy: -962.540
where: short stacking energy: -419.451
Base-Backbone interact. energy: -1.642
local terms energy: -486.094818
where:
bonds (distance) C4'-P energy: -102.683
bonds (distance) P-C4' energy: -87.853
flat angles C4'-P-C4' energy: -96.203
flat angles P-C4'-P energy: -74.516
tors. eta vs tors. theta energy: -124.841
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: 5, replica: 4
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1310.145381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.145381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.913195 (E_RNA)
where:
Base-Base interactions energy: -889.871
where: short stacking energy: -368.233
Base-Backbone interact. energy: -0.474
local terms energy: -421.568465
where:
bonds (distance) C4'-P energy: -79.653
bonds (distance) P-C4' energy: -78.701
flat angles C4'-P-C4' energy: -90.989
flat angles P-C4'-P energy: -66.455
tors. eta vs tors. theta energy: -105.770
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: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -1275.798376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.798376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.277698 (E_RNA)
where:
Base-Base interactions energy: -849.676
where: short stacking energy: -357.015
Base-Backbone interact. energy: -2.792
local terms energy: -424.809878
where:
bonds (distance) C4'-P energy: -74.217
bonds (distance) P-C4' energy: -102.082
flat angles C4'-P-C4' energy: -97.144
flat angles P-C4'-P energy: -62.155
tors. eta vs tors. theta energy: -89.211
Dist. restrs. and SS energy: 1.479 (S_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: 218
Temperature: 1.200000
Total energy: -1169.652759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.652759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.379696 (E_RNA)
where:
Base-Base interactions energy: -772.026
where: short stacking energy: -331.592
Base-Backbone interact. energy: 0.263
local terms energy: -398.616922
where:
bonds (distance) C4'-P energy: -81.224
bonds (distance) P-C4' energy: -72.986
flat angles C4'-P-C4' energy: -96.092
flat angles P-C4'-P energy: -61.201
tors. eta vs tors. theta energy: -87.114
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: 8, replica: 5
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -1150.735790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.735790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.095344 (E_RNA)
where:
Base-Base interactions energy: -734.447
where: short stacking energy: -319.535
Base-Backbone interact. energy: -1.895
local terms energy: -416.752728
where:
bonds (distance) C4'-P energy: -87.398
bonds (distance) P-C4' energy: -81.593
flat angles C4'-P-C4' energy: -97.096
flat angles P-C4'-P energy: -59.256
tors. eta vs tors. theta energy: -91.409
Dist. restrs. and SS energy: 2.360 (S_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: 218
Temperature: 1.300000
Total energy: -1105.391937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.391937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.520165 (E_RNA)
where:
Base-Base interactions energy: -735.571
where: short stacking energy: -292.763
Base-Backbone interact. energy: 1.616
local terms energy: -373.565021
where:
bonds (distance) C4'-P energy: -74.497
bonds (distance) P-C4' energy: -83.533
flat angles C4'-P-C4' energy: -78.755
flat angles P-C4'-P energy: -56.388
tors. eta vs tors. theta energy: -80.392
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -1096.480447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.480447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.558814 (E_RNA)
where:
Base-Base interactions energy: -713.001
where: short stacking energy: -297.649
Base-Backbone interact. energy: 2.073
local terms energy: -387.630640
where:
bonds (distance) C4'-P energy: -78.648
bonds (distance) P-C4' energy: -82.879
flat angles C4'-P-C4' energy: -84.706
flat angles P-C4'-P energy: -55.218
tors. eta vs tors. theta energy: -86.180
Dist. restrs. and SS energy: 2.078 (S_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: 219
Temperature: 0.900000
Total energy: -1705.710156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.710156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.861876 (E_RNA)
where:
Base-Base interactions energy: -1187.486
where: short stacking energy: -513.127
Base-Backbone interact. energy: 0.104
local terms energy: -519.480492
where:
bonds (distance) C4'-P energy: -98.573
bonds (distance) P-C4' energy: -78.871
flat angles C4'-P-C4' energy: -111.352
flat angles P-C4'-P energy: -73.328
tors. eta vs tors. theta energy: -157.356
Dist. restrs. and SS energy: 1.152 (S_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: -1721.814383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.814383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.080465 (E_RNA)
where:
Base-Base interactions energy: -1204.409
where: short stacking energy: -507.048
Base-Backbone interact. energy: -1.600
local terms energy: -517.071744
where:
bonds (distance) C4'-P energy: -94.064
bonds (distance) P-C4' energy: -92.142
flat angles C4'-P-C4' energy: -115.569
flat angles P-C4'-P energy: -71.169
tors. eta vs tors. theta energy: -144.128
Dist. restrs. and SS energy: 1.266 (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: 10
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1590.349856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.349856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.246567 (E_RNA)
where:
Base-Base interactions energy: -1084.971
where: short stacking energy: -481.071
Base-Backbone interact. energy: -1.599
local terms energy: -505.677009
where:
bonds (distance) C4'-P energy: -94.305
bonds (distance) P-C4' energy: -89.142
flat angles C4'-P-C4' energy: -110.708
flat angles P-C4'-P energy: -62.856
tors. eta vs tors. theta energy: -148.666
Dist. restrs. and SS energy: 1.897 (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: 219
Temperature: 1.050000
Total energy: -1464.081345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.081345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.412523 (E_RNA)
where:
Base-Base interactions energy: -973.945
where: short stacking energy: -435.724
Base-Backbone interact. energy: -0.653
local terms energy: -490.813936
where:
bonds (distance) C4'-P energy: -91.782
bonds (distance) P-C4' energy: -93.290
flat angles C4'-P-C4' energy: -109.120
flat angles P-C4'-P energy: -66.418
tors. eta vs tors. theta energy: -130.205
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: 5, replica: 4
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1310.105295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.105295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.630896 (E_RNA)
where:
Base-Base interactions energy: -866.277
where: short stacking energy: -387.004
Base-Backbone interact. energy: -0.499
local terms energy: -443.854857
where:
bonds (distance) C4'-P energy: -86.926
bonds (distance) P-C4' energy: -90.248
flat angles C4'-P-C4' energy: -105.085
flat angles P-C4'-P energy: -56.750
tors. eta vs tors. theta energy: -104.846
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: 6, replica: 6
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -1296.530589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.530589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.730981 (E_RNA)
where:
Base-Base interactions energy: -852.414
where: short stacking energy: -377.434
Base-Backbone interact. energy: 0.005
local terms energy: -445.321379
where:
bonds (distance) C4'-P energy: -88.562
bonds (distance) P-C4' energy: -92.794
flat angles C4'-P-C4' energy: -94.137
flat angles P-C4'-P energy: -53.495
tors. eta vs tors. theta energy: -116.333
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: 7, replica: 7
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -1157.964676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.964676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.882512 (E_RNA)
where:
Base-Base interactions energy: -757.217
where: short stacking energy: -337.737
Base-Backbone interact. energy: 0.639
local terms energy: -402.304174
where:
bonds (distance) C4'-P energy: -65.251
bonds (distance) P-C4' energy: -86.698
flat angles C4'-P-C4' energy: -86.371
flat angles P-C4'-P energy: -67.317
tors. eta vs tors. theta energy: -96.668
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: 8, replica: 5
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -1130.283119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.283119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.362623 (E_RNA)
where:
Base-Base interactions energy: -743.869
where: short stacking energy: -332.248
Base-Backbone interact. energy: -1.696
local terms energy: -387.797472
where:
bonds (distance) C4'-P energy: -78.343
bonds (distance) P-C4' energy: -90.406
flat angles C4'-P-C4' energy: -87.740
flat angles P-C4'-P energy: -42.714
tors. eta vs tors. theta energy: -88.594
Dist. restrs. and SS energy: 3.080 (S_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: 219
Temperature: 1.300000
Total energy: -1123.327180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.327180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.788986 (E_RNA)
where:
Base-Base interactions energy: -753.655
where: short stacking energy: -306.805
Base-Backbone interact. energy: -0.371
local terms energy: -370.762152
where:
bonds (distance) C4'-P energy: -77.315
bonds (distance) P-C4' energy: -63.677
flat angles C4'-P-C4' energy: -87.237
flat angles P-C4'-P energy: -57.766
tors. eta vs tors. theta energy: -84.766
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -1004.901227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.901227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.026298 (E_RNA)
where:
Base-Base interactions energy: -686.866
where: short stacking energy: -299.232
Base-Backbone interact. energy: 5.038
local terms energy: -330.198475
where:
bonds (distance) C4'-P energy: -70.611
bonds (distance) P-C4' energy: -69.258
flat angles C4'-P-C4' energy: -85.681
flat angles P-C4'-P energy: -40.524
tors. eta vs tors. theta energy: -64.124
Dist. restrs. and SS energy: 7.125 (S_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: -1725.544428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1725.544428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1726.195201 (E_RNA)
where:
Base-Base interactions energy: -1204.321
where: short stacking energy: -521.111
Base-Backbone interact. energy: -0.956
local terms energy: -520.917832
where:
bonds (distance) C4'-P energy: -97.724
bonds (distance) P-C4' energy: -93.176
flat angles C4'-P-C4' energy: -111.708
flat angles P-C4'-P energy: -62.858
tors. eta vs tors. theta energy: -155.452
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: 9
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1678.299527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.299527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.005054 (E_RNA)
where:
Base-Base interactions energy: -1155.033
where: short stacking energy: -483.293
Base-Backbone interact. energy: -1.527
local terms energy: -522.445573
where:
bonds (distance) C4'-P energy: -90.464
bonds (distance) P-C4' energy: -94.171
flat angles C4'-P-C4' energy: -106.299
flat angles P-C4'-P energy: -76.089
tors. eta vs tors. theta energy: -155.423
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: 3, replica: 10
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1575.533235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.533235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.063660 (E_RNA)
where:
Base-Base interactions energy: -1080.085
where: short stacking energy: -463.896
Base-Backbone interact. energy: -1.274
local terms energy: -495.704023
where:
bonds (distance) C4'-P energy: -85.680
bonds (distance) P-C4' energy: -99.872
flat angles C4'-P-C4' energy: -95.330
flat angles P-C4'-P energy: -70.367
tors. eta vs tors. theta energy: -144.455
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: 4, replica: 3
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1433.152383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.152383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.808851 (E_RNA)
where:
Base-Base interactions energy: -973.631
where: short stacking energy: -413.633
Base-Backbone interact. energy: -0.332
local terms energy: -460.846055
where:
bonds (distance) C4'-P energy: -90.225
bonds (distance) P-C4' energy: -83.324
flat angles C4'-P-C4' energy: -96.742
flat angles P-C4'-P energy: -71.295
tors. eta vs tors. theta energy: -119.260
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: 5, replica: 6
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1313.828244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.828244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.399826 (E_RNA)
where:
Base-Base interactions energy: -875.429
where: short stacking energy: -382.816
Base-Backbone interact. energy: 0.052
local terms energy: -440.022980
where:
bonds (distance) C4'-P energy: -72.909
bonds (distance) P-C4' energy: -93.525
flat angles C4'-P-C4' energy: -95.894
flat angles P-C4'-P energy: -67.727
tors. eta vs tors. theta energy: -109.968
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: 6, replica: 4
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -1302.508973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.508973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.720192 (E_RNA)
where:
Base-Base interactions energy: -858.373
where: short stacking energy: -362.138
Base-Backbone interact. energy: -1.515
local terms energy: -444.831914
where:
bonds (distance) C4'-P energy: -92.827
bonds (distance) P-C4' energy: -89.777
flat angles C4'-P-C4' energy: -89.935
flat angles P-C4'-P energy: -73.810
tors. eta vs tors. theta energy: -98.483
Dist. restrs. and SS energy: 2.211 (S_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: 220
Temperature: 1.200000
Total energy: -1141.735068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.735068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.439662 (E_RNA)
where:
Base-Base interactions energy: -728.086
where: short stacking energy: -320.638
Base-Backbone interact. energy: -0.869
local terms energy: -414.484742
where:
bonds (distance) C4'-P energy: -91.669
bonds (distance) P-C4' energy: -91.423
flat angles C4'-P-C4' energy: -91.384
flat angles P-C4'-P energy: -54.874
tors. eta vs tors. theta energy: -85.135
Dist. restrs. and SS energy: 1.705 (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: 7
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -1140.469212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.469212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.815266 (E_RNA)
where:
Base-Base interactions energy: -729.827
where: short stacking energy: -321.822
Base-Backbone interact. energy: -0.693
local terms energy: -411.295305
where:
bonds (distance) C4'-P energy: -85.997
bonds (distance) P-C4' energy: -70.883
flat angles C4'-P-C4' energy: -89.853
flat angles P-C4'-P energy: -66.693
tors. eta vs tors. theta energy: -97.870
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: 9, replica: 1
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -1113.508222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.508222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.311139 (E_RNA)
where:
Base-Base interactions energy: -748.200
where: short stacking energy: -343.563
Base-Backbone interact. energy: 0.844
local terms energy: -368.955188
where:
bonds (distance) C4'-P energy: -62.631
bonds (distance) P-C4' energy: -82.813
flat angles C4'-P-C4' energy: -79.845
flat angles P-C4'-P energy: -54.300
tors. eta vs tors. theta energy: -89.365
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -1075.113657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.113657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.858690 (E_RNA)
where:
Base-Base interactions energy: -714.562
where: short stacking energy: -326.039
Base-Backbone interact. energy: 3.935
local terms energy: -367.231547
where:
bonds (distance) C4'-P energy: -78.474
bonds (distance) P-C4' energy: -80.321
flat angles C4'-P-C4' energy: -78.647
flat angles P-C4'-P energy: -46.130
tors. eta vs tors. theta energy: -83.660
Dist. restrs. and SS energy: 2.745 (S_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: -1760.733801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.733801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.962877 (E_RNA)
where:
Base-Base interactions energy: -1228.595
where: short stacking energy: -512.248
Base-Backbone interact. energy: -0.941
local terms energy: -532.427073
where:
bonds (distance) C4'-P energy: -93.135
bonds (distance) P-C4' energy: -103.012
flat angles C4'-P-C4' energy: -108.192
flat angles P-C4'-P energy: -73.168
tors. eta vs tors. theta energy: -154.921
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: 2, replica: 9
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1697.110993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.110993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.021419 (E_RNA)
where:
Base-Base interactions energy: -1164.659
where: short stacking energy: -491.685
Base-Backbone interact. energy: 0.118
local terms energy: -533.479881
where:
bonds (distance) C4'-P energy: -104.845
bonds (distance) P-C4' energy: -95.431
flat angles C4'-P-C4' energy: -109.833
flat angles P-C4'-P energy: -78.370
tors. eta vs tors. theta energy: -145.001
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: 3, replica: 10
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1575.848142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.848142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.174977 (E_RNA)
where:
Base-Base interactions energy: -1079.709
where: short stacking energy: -465.346
Base-Backbone interact. energy: -1.762
local terms energy: -494.703988
where:
bonds (distance) C4'-P energy: -99.325
bonds (distance) P-C4' energy: -79.966
flat angles C4'-P-C4' energy: -108.420
flat angles P-C4'-P energy: -72.349
tors. eta vs tors. theta energy: -134.644
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: 3
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1443.222629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.222629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.389556 (E_RNA)
where:
Base-Base interactions energy: -966.746
where: short stacking energy: -427.195
Base-Backbone interact. energy: -0.857
local terms energy: -476.786597
where:
bonds (distance) C4'-P energy: -89.716
bonds (distance) P-C4' energy: -87.398
flat angles C4'-P-C4' energy: -99.731
flat angles P-C4'-P energy: -67.487
tors. eta vs tors. theta energy: -132.454
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: 5, replica: 6
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1336.662667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.662667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.023479 (E_RNA)
where:
Base-Base interactions energy: -896.876
where: short stacking energy: -383.072
Base-Backbone interact. energy: 0.809
local terms energy: -440.956491
where:
bonds (distance) C4'-P energy: -76.565
bonds (distance) P-C4' energy: -90.303
flat angles C4'-P-C4' energy: -103.042
flat angles P-C4'-P energy: -59.600
tors. eta vs tors. theta energy: -111.446
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: 6, replica: 4
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -1326.918198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.918198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.539117 (E_RNA)
where:
Base-Base interactions energy: -887.595
where: short stacking energy: -380.639
Base-Backbone interact. energy: -1.305
local terms energy: -439.638815
where:
bonds (distance) C4'-P energy: -67.217
bonds (distance) P-C4' energy: -92.850
flat angles C4'-P-C4' energy: -107.918
flat angles P-C4'-P energy: -68.602
tors. eta vs tors. theta energy: -103.051
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: 7, replica: 5
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -1127.036601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.036601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.603531 (E_RNA)
where:
Base-Base interactions energy: -730.071
where: short stacking energy: -309.026
Base-Backbone interact. energy: 0.357
local terms energy: -397.889021
where:
bonds (distance) C4'-P energy: -84.829
bonds (distance) P-C4' energy: -75.929
flat angles C4'-P-C4' energy: -87.323
flat angles P-C4'-P energy: -64.268
tors. eta vs tors. theta energy: -85.539
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: 7
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -1150.368702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.368702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.630203 (E_RNA)
where:
Base-Base interactions energy: -730.982
where: short stacking energy: -313.131
Base-Backbone interact. energy: 1.433
local terms energy: -422.081579
where:
bonds (distance) C4'-P energy: -99.282
bonds (distance) P-C4' energy: -83.726
flat angles C4'-P-C4' energy: -91.360
flat angles P-C4'-P energy: -54.848
tors. eta vs tors. theta energy: -92.866
Dist. restrs. and SS energy: 1.262 (S_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: 221
Temperature: 1.300000
Total energy: -1107.517270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.517270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.107319 (E_RNA)
where:
Base-Base interactions energy: -747.003
where: short stacking energy: -326.859
Base-Backbone interact. energy: -0.761
local terms energy: -361.343214
where:
bonds (distance) C4'-P energy: -66.310
bonds (distance) P-C4' energy: -64.596
flat angles C4'-P-C4' energy: -88.504
flat angles P-C4'-P energy: -52.855
tors. eta vs tors. theta energy: -89.078
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: 10, replica: 2
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -1076.143064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.143064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.251289 (E_RNA)
where:
Base-Base interactions energy: -720.280
where: short stacking energy: -320.707
Base-Backbone interact. energy: 0.935
local terms energy: -357.905945
where:
bonds (distance) C4'-P energy: -60.545
bonds (distance) P-C4' energy: -75.777
flat angles C4'-P-C4' energy: -85.937
flat angles P-C4'-P energy: -49.602
tors. eta vs tors. theta energy: -86.045
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: 1, replica: 9
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1700.258204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.258204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.514784 (E_RNA)
where:
Base-Base interactions energy: -1168.086
where: short stacking energy: -489.169
Base-Backbone interact. energy: -0.077
local terms energy: -533.351677
where:
bonds (distance) C4'-P energy: -98.807
bonds (distance) P-C4' energy: -96.178
flat angles C4'-P-C4' energy: -108.707
flat angles P-C4'-P energy: -80.823
tors. eta vs tors. theta energy: -148.837
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: 2, replica: 8
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1695.691348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.691348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.860550 (E_RNA)
where:
Base-Base interactions energy: -1179.909
where: short stacking energy: -506.779
Base-Backbone interact. energy: -1.961
local terms energy: -514.990984
where:
bonds (distance) C4'-P energy: -97.297
bonds (distance) P-C4' energy: -97.086
flat angles C4'-P-C4' energy: -108.289
flat angles P-C4'-P energy: -59.228
tors. eta vs tors. theta energy: -153.091
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: 3, replica: 10
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1597.275452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.275452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.048241 (E_RNA)
where:
Base-Base interactions energy: -1087.959
where: short stacking energy: -478.562
Base-Backbone interact. energy: -1.258
local terms energy: -509.831186
where:
bonds (distance) C4'-P energy: -88.191
bonds (distance) P-C4' energy: -88.006
flat angles C4'-P-C4' energy: -111.628
flat angles P-C4'-P energy: -74.491
tors. eta vs tors. theta energy: -147.516
Dist. restrs. and SS energy: 1.773 (S_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: 222
Temperature: 1.050000
Total energy: -1455.966107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.966107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.761921 (E_RNA)
where:
Base-Base interactions energy: -966.016
where: short stacking energy: -424.338
Base-Backbone interact. energy: -2.067
local terms energy: -489.678087
where:
bonds (distance) C4'-P energy: -92.251
bonds (distance) P-C4' energy: -96.801
flat angles C4'-P-C4' energy: -104.898
flat angles P-C4'-P energy: -60.658
tors. eta vs tors. theta energy: -135.070
Dist. restrs. and SS energy: 1.796 (S_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: 222
Temperature: 1.100000
Total energy: -1327.389391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.389391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.907338 (E_RNA)
where:
Base-Base interactions energy: -874.576
where: short stacking energy: -383.137
Base-Backbone interact. energy: -0.411
local terms energy: -453.920119
where:
bonds (distance) C4'-P energy: -82.357
bonds (distance) P-C4' energy: -94.665
flat angles C4'-P-C4' energy: -102.725
flat angles P-C4'-P energy: -56.644
tors. eta vs tors. theta energy: -117.529
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: 4
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -1332.748649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.748649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.455475 (E_RNA)
where:
Base-Base interactions energy: -888.963
where: short stacking energy: -401.165
Base-Backbone interact. energy: 1.115
local terms energy: -446.606959
where:
bonds (distance) C4'-P energy: -85.066
bonds (distance) P-C4' energy: -83.680
flat angles C4'-P-C4' energy: -83.244
flat angles P-C4'-P energy: -75.088
tors. eta vs tors. theta energy: -119.529
Dist. restrs. and SS energy: 1.707 (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: 5
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -1152.950252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.950252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.321175 (E_RNA)
where:
Base-Base interactions energy: -759.370
where: short stacking energy: -328.113
Base-Backbone interact. energy: 0.045
local terms energy: -393.996633
where:
bonds (distance) C4'-P energy: -90.380
bonds (distance) P-C4' energy: -78.211
flat angles C4'-P-C4' energy: -86.335
flat angles P-C4'-P energy: -60.014
tors. eta vs tors. theta energy: -79.057
Dist. restrs. and SS energy: 0.371 (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: 7
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -1128.910756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.910756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.139448 (E_RNA)
where:
Base-Base interactions energy: -742.075
where: short stacking energy: -329.893
Base-Backbone interact. energy: -1.828
local terms energy: -385.236819
where:
bonds (distance) C4'-P energy: -80.259
bonds (distance) P-C4' energy: -60.137
flat angles C4'-P-C4' energy: -91.404
flat angles P-C4'-P energy: -61.339
tors. eta vs tors. theta energy: -92.097
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: 9, replica: 2
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -1115.376020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.376020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.921595 (E_RNA)
where:
Base-Base interactions energy: -727.541
where: short stacking energy: -327.426
Base-Backbone interact. energy: 3.925
local terms energy: -393.305451
where:
bonds (distance) C4'-P energy: -81.229
bonds (distance) P-C4' energy: -81.705
flat angles C4'-P-C4' energy: -79.552
flat angles P-C4'-P energy: -57.459
tors. eta vs tors. theta energy: -93.361
Dist. restrs. and SS energy: 1.546 (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: 1
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -1071.558673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.558673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.025602 (E_RNA)
where:
Base-Base interactions energy: -700.720
where: short stacking energy: -304.319
Base-Backbone interact. energy: 1.180
local terms energy: -373.485623
where:
bonds (distance) C4'-P energy: -78.985
bonds (distance) P-C4' energy: -79.307
flat angles C4'-P-C4' energy: -89.521
flat angles P-C4'-P energy: -43.651
tors. eta vs tors. theta energy: -82.022
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: 1, replica: 9
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1723.409434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1723.409434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1724.619849 (E_RNA)
where:
Base-Base interactions energy: -1184.016
where: short stacking energy: -509.375
Base-Backbone interact. energy: -1.867
local terms energy: -538.736995
where:
bonds (distance) C4'-P energy: -93.465
bonds (distance) P-C4' energy: -97.877
flat angles C4'-P-C4' energy: -109.714
flat angles P-C4'-P energy: -89.866
tors. eta vs tors. theta energy: -147.815
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: 2, replica: 8
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1694.733490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.733490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.667790 (E_RNA)
where:
Base-Base interactions energy: -1170.154
where: short stacking energy: -516.054
Base-Backbone interact. energy: -3.139
local terms energy: -523.375374
where:
bonds (distance) C4'-P energy: -102.391
bonds (distance) P-C4' energy: -103.280
flat angles C4'-P-C4' energy: -103.559
flat angles P-C4'-P energy: -61.091
tors. eta vs tors. theta energy: -153.055
Dist. restrs. and SS energy: 1.934 (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: 10
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1571.774018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.774018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.377884 (E_RNA)
where:
Base-Base interactions energy: -1065.766
where: short stacking energy: -470.000
Base-Backbone interact. energy: -1.413
local terms energy: -506.198976
where:
bonds (distance) C4'-P energy: -93.759
bonds (distance) P-C4' energy: -93.379
flat angles C4'-P-C4' energy: -100.345
flat angles P-C4'-P energy: -70.333
tors. eta vs tors. theta energy: -148.383
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: 4, replica: 3
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1482.757486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.757486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.992428 (E_RNA)
where:
Base-Base interactions energy: -987.827
where: short stacking energy: -427.458
Base-Backbone interact. energy: -3.421
local terms energy: -492.744710
where:
bonds (distance) C4'-P energy: -96.437
bonds (distance) P-C4' energy: -84.168
flat angles C4'-P-C4' energy: -102.404
flat angles P-C4'-P energy: -69.932
tors. eta vs tors. theta energy: -139.804
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: 5, replica: 6
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1350.272969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.272969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.902496 (E_RNA)
where:
Base-Base interactions energy: -905.371
where: short stacking energy: -407.136
Base-Backbone interact. energy: -2.658
local terms energy: -442.873559
where:
bonds (distance) C4'-P energy: -80.039
bonds (distance) P-C4' energy: -69.641
flat angles C4'-P-C4' energy: -93.830
flat angles P-C4'-P energy: -65.719
tors. eta vs tors. theta energy: -133.643
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: 6, replica: 4
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -1291.651926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.651926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.919909 (E_RNA)
where:
Base-Base interactions energy: -873.838
where: short stacking energy: -380.501
Base-Backbone interact. energy: 4.694
local terms energy: -423.776090
where:
bonds (distance) C4'-P energy: -76.417
bonds (distance) P-C4' energy: -87.872
flat angles C4'-P-C4' energy: -88.042
flat angles P-C4'-P energy: -76.741
tors. eta vs tors. theta energy: -94.705
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: 5
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -1172.143442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.143442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.576620 (E_RNA)
where:
Base-Base interactions energy: -757.210
where: short stacking energy: -336.454
Base-Backbone interact. energy: 0.111
local terms energy: -416.477365
where:
bonds (distance) C4'-P energy: -84.948
bonds (distance) P-C4' energy: -95.062
flat angles C4'-P-C4' energy: -81.714
flat angles P-C4'-P energy: -56.635
tors. eta vs tors. theta energy: -98.120
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: 8, replica: 7
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -1163.371942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.371942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.352924 (E_RNA)
where:
Base-Base interactions energy: -794.646
where: short stacking energy: -349.704
Base-Backbone interact. energy: -1.204
local terms energy: -369.503246
where:
bonds (distance) C4'-P energy: -49.975
bonds (distance) P-C4' energy: -70.051
flat angles C4'-P-C4' energy: -97.271
flat angles P-C4'-P energy: -53.241
tors. eta vs tors. theta energy: -98.966
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: 2
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -1074.921013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.921013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.861417 (E_RNA)
where:
Base-Base interactions energy: -702.708
where: short stacking energy: -307.820
Base-Backbone interact. energy: -0.872
local terms energy: -372.281530
where:
bonds (distance) C4'-P energy: -86.986
bonds (distance) P-C4' energy: -81.804
flat angles C4'-P-C4' energy: -93.242
flat angles P-C4'-P energy: -45.459
tors. eta vs tors. theta energy: -64.790
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: 10, replica: 1
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -1097.577034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.577034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.457700 (E_RNA)
where:
Base-Base interactions energy: -735.934
where: short stacking energy: -297.082
Base-Backbone interact. energy: 0.163
local terms energy: -363.686373
where:
bonds (distance) C4'-P energy: -67.142
bonds (distance) P-C4' energy: -83.589
flat angles C4'-P-C4' energy: -78.380
flat angles P-C4'-P energy: -56.411
tors. eta vs tors. theta energy: -78.164
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: 1, replica: 8
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1741.442792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.442792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.990194 (E_RNA)
where:
Base-Base interactions energy: -1195.250
where: short stacking energy: -505.742
Base-Backbone interact. energy: -1.353
local terms energy: -545.386880
where:
bonds (distance) C4'-P energy: -103.055
bonds (distance) P-C4' energy: -95.948
flat angles C4'-P-C4' energy: -111.780
flat angles P-C4'-P energy: -76.944
tors. eta vs tors. theta energy: -157.659
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: 9
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1683.160499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.160499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.058160 (E_RNA)
where:
Base-Base interactions energy: -1166.206
where: short stacking energy: -494.995
Base-Backbone interact. energy: -1.080
local terms energy: -516.771966
where:
bonds (distance) C4'-P energy: -96.936
bonds (distance) P-C4' energy: -99.955
flat angles C4'-P-C4' energy: -106.949
flat angles P-C4'-P energy: -60.856
tors. eta vs tors. theta energy: -152.076
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: 3, replica: 10
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1573.274698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.274698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.774094 (E_RNA)
where:
Base-Base interactions energy: -1070.447
where: short stacking energy: -484.837
Base-Backbone interact. energy: -0.515
local terms energy: -505.812477
where:
bonds (distance) C4'-P energy: -96.753
bonds (distance) P-C4' energy: -93.225
flat angles C4'-P-C4' energy: -112.504
flat angles P-C4'-P energy: -61.506
tors. eta vs tors. theta energy: -141.823
Dist. restrs. and SS energy: 3.499 (S_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: 224
Temperature: 1.050000
Total energy: -1492.822554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.822554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.933407 (E_RNA)
where:
Base-Base interactions energy: -995.149
where: short stacking energy: -418.290
Base-Backbone interact. energy: -1.318
local terms energy: -497.466361
where:
bonds (distance) C4'-P energy: -93.220
bonds (distance) P-C4' energy: -95.246
flat angles C4'-P-C4' energy: -111.421
flat angles P-C4'-P energy: -66.218
tors. eta vs tors. theta energy: -131.361
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: 5, replica: 6
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1354.534253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.534253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.226170 (E_RNA)
where:
Base-Base interactions energy: -914.614
where: short stacking energy: -394.551
Base-Backbone interact. energy: -0.667
local terms energy: -439.944346
where:
bonds (distance) C4'-P energy: -94.692
bonds (distance) P-C4' energy: -82.856
flat angles C4'-P-C4' energy: -93.404
flat angles P-C4'-P energy: -57.291
tors. eta vs tors. theta energy: -111.702
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: 4
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -1290.209448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.209448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.439737 (E_RNA)
where:
Base-Base interactions energy: -858.413
where: short stacking energy: -361.533
Base-Backbone interact. energy: 0.822
local terms energy: -433.848476
where:
bonds (distance) C4'-P energy: -81.749
bonds (distance) P-C4' energy: -96.715
flat angles C4'-P-C4' energy: -94.908
flat angles P-C4'-P energy: -65.041
tors. eta vs tors. theta energy: -95.436
Dist. restrs. and SS energy: 1.230 (S_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: 224
Temperature: 1.200000
Total energy: -1162.749667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.749667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.717694 (E_RNA)
where:
Base-Base interactions energy: -776.172
where: short stacking energy: -345.744
Base-Backbone interact. energy: 1.756
local terms energy: -389.302505
where:
bonds (distance) C4'-P energy: -84.180
bonds (distance) P-C4' energy: -88.112
flat angles C4'-P-C4' energy: -82.087
flat angles P-C4'-P energy: -50.372
tors. eta vs tors. theta energy: -84.551
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: 8, replica: 5
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -1146.352343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.352343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.060293 (E_RNA)
where:
Base-Base interactions energy: -749.019
where: short stacking energy: -329.103
Base-Backbone interact. energy: -1.824
local terms energy: -396.217605
where:
bonds (distance) C4'-P energy: -72.348
bonds (distance) P-C4' energy: -78.130
flat angles C4'-P-C4' energy: -87.817
flat angles P-C4'-P energy: -65.718
tors. eta vs tors. theta energy: -92.205
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: 9, replica: 2
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -1073.621383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.621383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.301820 (E_RNA)
where:
Base-Base interactions energy: -713.452
where: short stacking energy: -308.289
Base-Backbone interact. energy: -2.110
local terms energy: -358.740242
where:
bonds (distance) C4'-P energy: -47.284
bonds (distance) P-C4' energy: -86.683
flat angles C4'-P-C4' energy: -94.970
flat angles P-C4'-P energy: -45.908
tors. eta vs tors. theta energy: -83.894
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: 10, replica: 1
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -1083.632096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.632096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.698774 (E_RNA)
where:
Base-Base interactions energy: -722.067
where: short stacking energy: -309.273
Base-Backbone interact. energy: 0.250
local terms energy: -363.881524
where:
bonds (distance) C4'-P energy: -65.904
bonds (distance) P-C4' energy: -79.108
flat angles C4'-P-C4' energy: -85.835
flat angles P-C4'-P energy: -50.386
tors. eta vs tors. theta energy: -82.649
Dist. restrs. and SS energy: 2.067 (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: 8
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1755.431344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1755.431344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.057246 (E_RNA)
where:
Base-Base interactions energy: -1198.672
where: short stacking energy: -516.945
Base-Backbone interact. energy: -1.802
local terms energy: -556.582581
where:
bonds (distance) C4'-P energy: -101.359
bonds (distance) P-C4' energy: -105.978
flat angles C4'-P-C4' energy: -107.317
flat angles P-C4'-P energy: -81.138
tors. eta vs tors. theta energy: -160.791
Dist. restrs. and SS energy: 1.626 (S_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: 225
Temperature: 0.950000
Total energy: -1663.471020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.471020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.243475 (E_RNA)
where:
Base-Base interactions energy: -1152.060
where: short stacking energy: -487.888
Base-Backbone interact. energy: -1.912
local terms energy: -510.270846
where:
bonds (distance) C4'-P energy: -102.156
bonds (distance) P-C4' energy: -91.222
flat angles C4'-P-C4' energy: -102.914
flat angles P-C4'-P energy: -73.273
tors. eta vs tors. theta energy: -140.706
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: 3, replica: 10
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1576.143550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.143550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.745989 (E_RNA)
where:
Base-Base interactions energy: -1063.733
where: short stacking energy: -464.659
Base-Backbone interact. energy: -0.829
local terms energy: -512.183963
where:
bonds (distance) C4'-P energy: -94.045
bonds (distance) P-C4' energy: -91.722
flat angles C4'-P-C4' energy: -104.129
flat angles P-C4'-P energy: -79.754
tors. eta vs tors. theta energy: -142.534
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: 4, replica: 3
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1449.053285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.053285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.524801 (E_RNA)
where:
Base-Base interactions energy: -963.753
where: short stacking energy: -443.700
Base-Backbone interact. energy: -3.005
local terms energy: -483.767219
where:
bonds (distance) C4'-P energy: -88.818
bonds (distance) P-C4' energy: -88.711
flat angles C4'-P-C4' energy: -101.720
flat angles P-C4'-P energy: -77.972
tors. eta vs tors. theta energy: -126.546
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: 5, replica: 6
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1373.484274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.484274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.023613 (E_RNA)
where:
Base-Base interactions energy: -935.730
where: short stacking energy: -385.440
Base-Backbone interact. energy: -2.436
local terms energy: -436.857287
where:
bonds (distance) C4'-P energy: -84.880
bonds (distance) P-C4' energy: -66.186
flat angles C4'-P-C4' energy: -97.746
flat angles P-C4'-P energy: -75.164
tors. eta vs tors. theta energy: -112.882
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: 6, replica: 4
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -1327.026949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.026949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.540808 (E_RNA)
where:
Base-Base interactions energy: -900.669
where: short stacking energy: -385.761
Base-Backbone interact. energy: 0.729
local terms energy: -428.600076
where:
bonds (distance) C4'-P energy: -74.795
bonds (distance) P-C4' energy: -80.978
flat angles C4'-P-C4' energy: -90.351
flat angles P-C4'-P energy: -73.472
tors. eta vs tors. theta energy: -109.004
Dist. restrs. and SS energy: 1.514 (S_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: 225
Temperature: 1.200000
Total energy: -1171.301806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.301806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.455122 (E_RNA)
where:
Base-Base interactions energy: -756.208
where: short stacking energy: -342.667
Base-Backbone interact. energy: -0.236
local terms energy: -416.011517
where:
bonds (distance) C4'-P energy: -78.559
bonds (distance) P-C4' energy: -86.513
flat angles C4'-P-C4' energy: -95.143
flat angles P-C4'-P energy: -62.794
tors. eta vs tors. theta energy: -93.002
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: 8, replica: 2
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -1127.762101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.762101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.460829 (E_RNA)
where:
Base-Base interactions energy: -734.476
where: short stacking energy: -332.071
Base-Backbone interact. energy: -2.752
local terms energy: -391.233175
where:
bonds (distance) C4'-P energy: -89.431
bonds (distance) P-C4' energy: -72.198
flat angles C4'-P-C4' energy: -87.180
flat angles P-C4'-P energy: -44.466
tors. eta vs tors. theta energy: -97.958
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: 5
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -1117.943623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.943623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.850212 (E_RNA)
where:
Base-Base interactions energy: -752.489
where: short stacking energy: -303.274
Base-Backbone interact. energy: -0.395
local terms energy: -366.966386
where:
bonds (distance) C4'-P energy: -70.935
bonds (distance) P-C4' energy: -79.200
flat angles C4'-P-C4' energy: -79.811
flat angles P-C4'-P energy: -56.592
tors. eta vs tors. theta energy: -80.428
Dist. restrs. and SS energy: 1.907 (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: 225
Temperature: 1.350000
Total energy: -1090.780935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.780935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.935897 (E_RNA)
where:
Base-Base interactions energy: -731.552
where: short stacking energy: -313.149
Base-Backbone interact. energy: 1.061
local terms energy: -361.444364
where:
bonds (distance) C4'-P energy: -67.484
bonds (distance) P-C4' energy: -72.890
flat angles C4'-P-C4' energy: -75.069
flat angles P-C4'-P energy: -59.870
tors. eta vs tors. theta energy: -86.131
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: 1, replica: 8
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1747.885375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.885375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.148474 (E_RNA)
where:
Base-Base interactions energy: -1213.318
where: short stacking energy: -519.404
Base-Backbone interact. energy: -1.949
local terms energy: -533.881001
where:
bonds (distance) C4'-P energy: -93.827
bonds (distance) P-C4' energy: -107.784
flat angles C4'-P-C4' energy: -110.742
flat angles P-C4'-P energy: -70.093
tors. eta vs tors. theta energy: -151.434
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: 2, replica: 9
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1666.514705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.514705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.375554 (E_RNA)
where:
Base-Base interactions energy: -1143.079
where: short stacking energy: -513.180
Base-Backbone interact. energy: 1.485
local terms energy: -525.782152
where:
bonds (distance) C4'-P energy: -87.107
bonds (distance) P-C4' energy: -96.657
flat angles C4'-P-C4' energy: -111.349
flat angles P-C4'-P energy: -71.605
tors. eta vs tors. theta energy: -159.064
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: 3, replica: 10
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1555.451683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.451683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.505469 (E_RNA)
where:
Base-Base interactions energy: -1058.985
where: short stacking energy: -455.576
Base-Backbone interact. energy: -1.022
local terms energy: -496.498287
where:
bonds (distance) C4'-P energy: -85.525
bonds (distance) P-C4' energy: -99.516
flat angles C4'-P-C4' energy: -99.776
flat angles P-C4'-P energy: -70.168
tors. eta vs tors. theta energy: -141.513
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: 3
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1429.363655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.363655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.669704 (E_RNA)
where:
Base-Base interactions energy: -954.384
where: short stacking energy: -408.765
Base-Backbone interact. energy: -1.856
local terms energy: -473.429808
where:
bonds (distance) C4'-P energy: -85.473
bonds (distance) P-C4' energy: -101.449
flat angles C4'-P-C4' energy: -100.289
flat angles P-C4'-P energy: -59.714
tors. eta vs tors. theta energy: -126.505
Dist. restrs. and SS energy: 0.306 (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: 6
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1373.679033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.679033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.720874 (E_RNA)
where:
Base-Base interactions energy: -928.945
where: short stacking energy: -394.211
Base-Backbone interact. energy: -3.627
local terms energy: -442.148961
where:
bonds (distance) C4'-P energy: -86.392
bonds (distance) P-C4' energy: -89.181
flat angles C4'-P-C4' energy: -97.050
flat angles P-C4'-P energy: -58.374
tors. eta vs tors. theta energy: -111.152
Dist. restrs. and SS energy: 1.042 (S_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: 226
Temperature: 1.150000
Total energy: -1292.841346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.841346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.465887 (E_RNA)
where:
Base-Base interactions energy: -862.308
where: short stacking energy: -367.345
Base-Backbone interact. energy: 3.150
local terms energy: -435.308040
where:
bonds (distance) C4'-P energy: -77.859
bonds (distance) P-C4' energy: -89.506
flat angles C4'-P-C4' energy: -91.917
flat angles P-C4'-P energy: -75.601
tors. eta vs tors. theta energy: -100.424
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: 7, replica: 7
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -1154.055915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.055915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.375007 (E_RNA)
where:
Base-Base interactions energy: -754.044
where: short stacking energy: -339.763
Base-Backbone interact. energy: -0.526
local terms energy: -400.804784
where:
bonds (distance) C4'-P energy: -93.626
bonds (distance) P-C4' energy: -82.518
flat angles C4'-P-C4' energy: -89.173
flat angles P-C4'-P energy: -50.842
tors. eta vs tors. theta energy: -84.646
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: 8, replica: 2
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -1114.783152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.783152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.335480 (E_RNA)
where:
Base-Base interactions energy: -731.365
where: short stacking energy: -327.526
Base-Backbone interact. energy: 7.626
local terms energy: -392.596842
where:
bonds (distance) C4'-P energy: -74.611
bonds (distance) P-C4' energy: -90.010
flat angles C4'-P-C4' energy: -83.050
flat angles P-C4'-P energy: -55.478
tors. eta vs tors. theta energy: -89.448
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -1097.306466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.306466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.223475 (E_RNA)
where:
Base-Base interactions energy: -705.624
where: short stacking energy: -289.841
Base-Backbone interact. energy: 0.981
local terms energy: -394.580358
where:
bonds (distance) C4'-P energy: -81.507
bonds (distance) P-C4' energy: -79.092
flat angles C4'-P-C4' energy: -86.649
flat angles P-C4'-P energy: -65.747
tors. eta vs tors. theta energy: -81.586
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: 10, replica: 1
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -1086.445443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.445443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.081112 (E_RNA)
where:
Base-Base interactions energy: -706.887
where: short stacking energy: -311.987
Base-Backbone interact. energy: -0.272
local terms energy: -381.921757
where:
bonds (distance) C4'-P energy: -74.636
bonds (distance) P-C4' energy: -67.781
flat angles C4'-P-C4' energy: -91.580
flat angles P-C4'-P energy: -57.531
tors. eta vs tors. theta energy: -90.393
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: 1, replica: 8
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1745.242031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.242031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.062629 (E_RNA)
where:
Base-Base interactions energy: -1211.187
where: short stacking energy: -540.991
Base-Backbone interact. energy: -2.422
local terms energy: -533.454496
where:
bonds (distance) C4'-P energy: -83.600
bonds (distance) P-C4' energy: -93.882
flat angles C4'-P-C4' energy: -113.567
flat angles P-C4'-P energy: -76.873
tors. eta vs tors. theta energy: -165.533
Dist. restrs. and SS energy: 1.821 (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: 9
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1688.736865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.736865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.723538 (E_RNA)
where:
Base-Base interactions energy: -1158.862
where: short stacking energy: -515.319
Base-Backbone interact. energy: -1.651
local terms energy: -530.210270
where:
bonds (distance) C4'-P energy: -103.393
bonds (distance) P-C4' energy: -79.073
flat angles C4'-P-C4' energy: -111.959
flat angles P-C4'-P energy: -73.198
tors. eta vs tors. theta energy: -162.588
Dist. restrs. and SS energy: 1.987 (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: 10
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1539.532597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.532597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.035740 (E_RNA)
where:
Base-Base interactions energy: -1068.673
where: short stacking energy: -469.850
Base-Backbone interact. energy: -1.009
local terms energy: -471.353500
where:
bonds (distance) C4'-P energy: -90.507
bonds (distance) P-C4' energy: -82.703
flat angles C4'-P-C4' energy: -98.147
flat angles P-C4'-P energy: -57.458
tors. eta vs tors. theta energy: -142.539
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: 4, replica: 3
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1444.147935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.147935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.655232 (E_RNA)
where:
Base-Base interactions energy: -987.642
where: short stacking energy: -417.429
Base-Backbone interact. energy: 2.167
local terms energy: -460.180845
where:
bonds (distance) C4'-P energy: -87.031
bonds (distance) P-C4' energy: -94.559
flat angles C4'-P-C4' energy: -93.805
flat angles P-C4'-P energy: -54.107
tors. eta vs tors. theta energy: -130.678
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: 6
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1351.135441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.135441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.640011 (E_RNA)
where:
Base-Base interactions energy: -906.084
where: short stacking energy: -371.398
Base-Backbone interact. energy: -2.343
local terms energy: -444.213697
where:
bonds (distance) C4'-P energy: -77.624
bonds (distance) P-C4' energy: -92.345
flat angles C4'-P-C4' energy: -104.884
flat angles P-C4'-P energy: -65.285
tors. eta vs tors. theta energy: -104.075
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: 6, replica: 4
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -1239.071984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.071984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.014340 (E_RNA)
where:
Base-Base interactions energy: -831.237
where: short stacking energy: -343.946
Base-Backbone interact. energy: -1.561
local terms energy: -407.215693
where:
bonds (distance) C4'-P energy: -89.666
bonds (distance) P-C4' energy: -70.733
flat angles C4'-P-C4' energy: -90.146
flat angles P-C4'-P energy: -64.402
tors. eta vs tors. theta energy: -92.269
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: 7, replica: 7
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -1154.752221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.752221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.535516 (E_RNA)
where:
Base-Base interactions energy: -748.580
where: short stacking energy: -341.716
Base-Backbone interact. energy: -1.490
local terms energy: -405.465149
where:
bonds (distance) C4'-P energy: -81.272
bonds (distance) P-C4' energy: -80.830
flat angles C4'-P-C4' energy: -91.245
flat angles P-C4'-P energy: -55.877
tors. eta vs tors. theta energy: -96.241
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: 5
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -1137.336080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.336080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.174010 (E_RNA)
where:
Base-Base interactions energy: -765.684
where: short stacking energy: -335.321
Base-Backbone interact. energy: 0.514
local terms energy: -375.004675
where:
bonds (distance) C4'-P energy: -66.944
bonds (distance) P-C4' energy: -72.702
flat angles C4'-P-C4' energy: -91.408
flat angles P-C4'-P energy: -46.889
tors. eta vs tors. theta energy: -97.062
Dist. restrs. and SS energy: 2.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -1125.224666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.224666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.593598 (E_RNA)
where:
Base-Base interactions energy: -744.935
where: short stacking energy: -335.883
Base-Backbone interact. energy: -0.997
local terms energy: -380.661454
where:
bonds (distance) C4'-P energy: -76.061
bonds (distance) P-C4' energy: -86.390
flat angles C4'-P-C4' energy: -84.501
flat angles P-C4'-P energy: -41.355
tors. eta vs tors. theta energy: -92.356
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: 10, replica: 1
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -1100.803609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.803609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.965906 (E_RNA)
where:
Base-Base interactions energy: -724.929
where: short stacking energy: -304.773
Base-Backbone interact. energy: 1.226
local terms energy: -378.263054
where:
bonds (distance) C4'-P energy: -80.842
bonds (distance) P-C4' energy: -69.467
flat angles C4'-P-C4' energy: -83.020
flat angles P-C4'-P energy: -56.722
tors. eta vs tors. theta energy: -88.213
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: 1, replica: 8
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1741.269212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.269212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.737386 (E_RNA)
where:
Base-Base interactions energy: -1204.576
where: short stacking energy: -536.980
Base-Backbone interact. energy: 1.916
local terms energy: -539.077135
where:
bonds (distance) C4'-P energy: -99.776
bonds (distance) P-C4' energy: -91.366
flat angles C4'-P-C4' energy: -106.232
flat angles P-C4'-P energy: -77.320
tors. eta vs tors. theta energy: -164.384
Dist. restrs. and SS energy: 0.468 (S_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: 228
Temperature: 0.950000
Total energy: -1659.453444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.453444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.249447 (E_RNA)
where:
Base-Base interactions energy: -1165.270
where: short stacking energy: -487.169
Base-Backbone interact. energy: -2.950
local terms energy: -492.029418
where:
bonds (distance) C4'-P energy: -96.499
bonds (distance) P-C4' energy: -92.888
flat angles C4'-P-C4' energy: -98.537
flat angles P-C4'-P energy: -70.319
tors. eta vs tors. theta energy: -133.785
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: 3, replica: 10
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1576.066161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.066161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.155430 (E_RNA)
where:
Base-Base interactions energy: -1095.449
where: short stacking energy: -498.959
Base-Backbone interact. energy: 1.892
local terms energy: -483.598009
where:
bonds (distance) C4'-P energy: -77.061
bonds (distance) P-C4' energy: -86.653
flat angles C4'-P-C4' energy: -113.585
flat angles P-C4'-P energy: -65.957
tors. eta vs tors. theta energy: -140.342
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: 4, replica: 3
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1415.466108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.466108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.859690 (E_RNA)
where:
Base-Base interactions energy: -930.628
where: short stacking energy: -411.730
Base-Backbone interact. energy: -1.661
local terms energy: -483.571059
where:
bonds (distance) C4'-P energy: -98.221
bonds (distance) P-C4' energy: -91.449
flat angles C4'-P-C4' energy: -98.320
flat angles P-C4'-P energy: -78.029
tors. eta vs tors. theta energy: -117.552
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: 5, replica: 6
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1353.562451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.562451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.115795 (E_RNA)
where:
Base-Base interactions energy: -899.078
where: short stacking energy: -378.357
Base-Backbone interact. energy: -1.474
local terms energy: -453.564264
where:
bonds (distance) C4'-P energy: -86.075
bonds (distance) P-C4' energy: -89.121
flat angles C4'-P-C4' energy: -103.058
flat angles P-C4'-P energy: -62.934
tors. eta vs tors. theta energy: -112.376
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: 4
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -1267.893883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.893883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.080893 (E_RNA)
where:
Base-Base interactions energy: -829.632
where: short stacking energy: -350.865
Base-Backbone interact. energy: -0.617
local terms energy: -438.831248
where:
bonds (distance) C4'-P energy: -78.660
bonds (distance) P-C4' energy: -89.270
flat angles C4'-P-C4' energy: -100.452
flat angles P-C4'-P energy: -65.744
tors. eta vs tors. theta energy: -104.706
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: 7, replica: 5
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -1169.368228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.368228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.037555 (E_RNA)
where:
Base-Base interactions energy: -751.217
where: short stacking energy: -324.913
Base-Backbone interact. energy: 1.003
local terms energy: -420.823644
where:
bonds (distance) C4'-P energy: -84.986
bonds (distance) P-C4' energy: -91.441
flat angles C4'-P-C4' energy: -96.595
flat angles P-C4'-P energy: -61.610
tors. eta vs tors. theta energy: -86.192
Dist. restrs. and SS energy: 1.669 (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: 7
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -1133.024846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.024846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.142771 (E_RNA)
where:
Base-Base interactions energy: -759.191
where: short stacking energy: -328.457
Base-Backbone interact. energy: -0.962
local terms energy: -373.990080
where:
bonds (distance) C4'-P energy: -77.892
bonds (distance) P-C4' energy: -75.461
flat angles C4'-P-C4' energy: -85.589
flat angles P-C4'-P energy: -58.043
tors. eta vs tors. theta energy: -77.005
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: 2
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -1091.613291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.613291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.997589 (E_RNA)
where:
Base-Base interactions energy: -726.118
where: short stacking energy: -325.262
Base-Backbone interact. energy: -0.631
local terms energy: -367.247702
where:
bonds (distance) C4'-P energy: -58.814
bonds (distance) P-C4' energy: -69.355
flat angles C4'-P-C4' energy: -78.043
flat angles P-C4'-P energy: -59.600
tors. eta vs tors. theta energy: -101.435
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: 10, replica: 1
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -1076.508211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.508211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.278991 (E_RNA)
where:
Base-Base interactions energy: -704.551
where: short stacking energy: -296.233
Base-Backbone interact. energy: 0.031
local terms energy: -372.759383
where:
bonds (distance) C4'-P energy: -72.700
bonds (distance) P-C4' energy: -79.201
flat angles C4'-P-C4' energy: -88.780
flat angles P-C4'-P energy: -60.654
tors. eta vs tors. theta energy: -71.425
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: 1, replica: 8
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1732.023094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.023094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1732.643137 (E_RNA)
where:
Base-Base interactions energy: -1193.306
where: short stacking energy: -511.504
Base-Backbone interact. energy: -1.922
local terms energy: -537.414735
where:
bonds (distance) C4'-P energy: -94.353
bonds (distance) P-C4' energy: -98.497
flat angles C4'-P-C4' energy: -111.432
flat angles P-C4'-P energy: -74.696
tors. eta vs tors. theta energy: -158.437
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: 2, replica: 9
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1649.440094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.440094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.452132 (E_RNA)
where:
Base-Base interactions energy: -1147.423
where: short stacking energy: -515.461
Base-Backbone interact. energy: -1.798
local terms energy: -502.230889
where:
bonds (distance) C4'-P energy: -84.918
bonds (distance) P-C4' energy: -80.603
flat angles C4'-P-C4' energy: -113.092
flat angles P-C4'-P energy: -71.588
tors. eta vs tors. theta energy: -152.030
Dist. restrs. and SS energy: 2.012 (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: 10
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1572.264656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.264656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.837964 (E_RNA)
where:
Base-Base interactions energy: -1079.762
where: short stacking energy: -486.244
Base-Backbone interact. energy: -0.949
local terms energy: -493.127072
where:
bonds (distance) C4'-P energy: -87.591
bonds (distance) P-C4' energy: -84.506
flat angles C4'-P-C4' energy: -108.132
flat angles P-C4'-P energy: -65.907
tors. eta vs tors. theta energy: -146.990
Dist. restrs. and SS energy: 1.573 (S_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: 229
Temperature: 1.050000
Total energy: -1439.709227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.709227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.362120 (E_RNA)
where:
Base-Base interactions energy: -964.481
where: short stacking energy: -439.901
Base-Backbone interact. energy: 1.089
local terms energy: -477.969817
where:
bonds (distance) C4'-P energy: -92.057
bonds (distance) P-C4' energy: -101.309
flat angles C4'-P-C4' energy: -89.124
flat angles P-C4'-P energy: -60.219
tors. eta vs tors. theta energy: -135.261
Dist. restrs. and SS energy: 1.653 (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: 6
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1381.321847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.321847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.297889 (E_RNA)
where:
Base-Base interactions energy: -944.920
where: short stacking energy: -402.279
Base-Backbone interact. energy: -0.708
local terms energy: -436.670002
where:
bonds (distance) C4'-P energy: -76.753
bonds (distance) P-C4' energy: -89.670
flat angles C4'-P-C4' energy: -98.836
flat angles P-C4'-P energy: -60.737
tors. eta vs tors. theta energy: -110.674
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: 4
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1313.706424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.706424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.526294 (E_RNA)
where:
Base-Base interactions energy: -872.961
where: short stacking energy: -381.638
Base-Backbone interact. energy: 1.177
local terms energy: -442.742244
where:
bonds (distance) C4'-P energy: -94.315
bonds (distance) P-C4' energy: -79.856
flat angles C4'-P-C4' energy: -89.407
flat angles P-C4'-P energy: -61.912
tors. eta vs tors. theta energy: -117.253
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: 7, replica: 5
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -1186.177911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.177911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.206281 (E_RNA)
where:
Base-Base interactions energy: -782.603
where: short stacking energy: -329.618
Base-Backbone interact. energy: -1.054
local terms energy: -403.549195
where:
bonds (distance) C4'-P energy: -75.440
bonds (distance) P-C4' energy: -87.274
flat angles C4'-P-C4' energy: -84.349
flat angles P-C4'-P energy: -66.803
tors. eta vs tors. theta energy: -89.684
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: 8, replica: 2
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -1107.585639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.585639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.186033 (E_RNA)
where:
Base-Base interactions energy: -733.987
where: short stacking energy: -326.121
Base-Backbone interact. energy: -1.831
local terms energy: -373.367961
where:
bonds (distance) C4'-P energy: -87.868
bonds (distance) P-C4' energy: -67.486
flat angles C4'-P-C4' energy: -85.282
flat angles P-C4'-P energy: -51.514
tors. eta vs tors. theta energy: -81.219
Dist. restrs. and SS energy: 1.600 (S_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: 229
Temperature: 1.300000
Total energy: -1078.214407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.214407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.968690 (E_RNA)
where:
Base-Base interactions energy: -705.001
where: short stacking energy: -281.574
Base-Backbone interact. energy: -0.364
local terms energy: -373.603516
where:
bonds (distance) C4'-P energy: -59.924
bonds (distance) P-C4' energy: -82.818
flat angles C4'-P-C4' energy: -97.075
flat angles P-C4'-P energy: -58.871
tors. eta vs tors. theta energy: -74.916
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: 10, replica: 1
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -1062.198959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.198959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.294297 (E_RNA)
where:
Base-Base interactions energy: -702.184
where: short stacking energy: -289.571
Base-Backbone interact. energy: 2.339
local terms energy: -363.448931
where:
bonds (distance) C4'-P energy: -71.831
bonds (distance) P-C4' energy: -83.696
flat angles C4'-P-C4' energy: -81.802
flat angles P-C4'-P energy: -58.215
tors. eta vs tors. theta energy: -67.906
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: 1, replica: 8
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1741.205574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.205574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.955436 (E_RNA)
where:
Base-Base interactions energy: -1221.221
where: short stacking energy: -527.893
Base-Backbone interact. energy: -0.269
local terms energy: -520.464871
where:
bonds (distance) C4'-P energy: -92.900
bonds (distance) P-C4' energy: -79.648
flat angles C4'-P-C4' energy: -115.338
flat angles P-C4'-P energy: -69.642
tors. eta vs tors. theta energy: -162.936
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: 2, replica: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1646.535044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.535044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.251668 (E_RNA)
where:
Base-Base interactions energy: -1116.135
where: short stacking energy: -480.254
Base-Backbone interact. energy: -1.532
local terms energy: -529.584548
where:
bonds (distance) C4'-P energy: -100.561
bonds (distance) P-C4' energy: -98.368
flat angles C4'-P-C4' energy: -102.846
flat angles P-C4'-P energy: -76.163
tors. eta vs tors. theta energy: -151.646
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: 10
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1585.929695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.929695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.498183 (E_RNA)
where:
Base-Base interactions energy: -1101.300
where: short stacking energy: -486.724
Base-Backbone interact. energy: -1.910
local terms energy: -484.288158
where:
bonds (distance) C4'-P energy: -72.899
bonds (distance) P-C4' energy: -90.286
flat angles C4'-P-C4' energy: -104.593
flat angles P-C4'-P energy: -69.942
tors. eta vs tors. theta energy: -146.568
Dist. restrs. and SS energy: 1.568 (S_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: 230
Temperature: 1.050000
Total energy: -1453.438107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.438107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.053321 (E_RNA)
where:
Base-Base interactions energy: -982.054
where: short stacking energy: -437.126
Base-Backbone interact. energy: -1.163
local terms energy: -470.836184
where:
bonds (distance) C4'-P energy: -81.561
bonds (distance) P-C4' energy: -94.933
flat angles C4'-P-C4' energy: -105.520
flat angles P-C4'-P energy: -60.839
tors. eta vs tors. theta energy: -127.983
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: 4
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1351.877759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.877759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.182138 (E_RNA)
where:
Base-Base interactions energy: -901.314
where: short stacking energy: -395.556
Base-Backbone interact. energy: 1.533
local terms energy: -452.400684
where:
bonds (distance) C4'-P energy: -89.126
bonds (distance) P-C4' energy: -97.455
flat angles C4'-P-C4' energy: -92.774
flat angles P-C4'-P energy: -58.267
tors. eta vs tors. theta energy: -114.779
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: 6, replica: 6
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -1286.671570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.671570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.301084 (E_RNA)
where:
Base-Base interactions energy: -867.499
where: short stacking energy: -376.540
Base-Backbone interact. energy: -1.509
local terms energy: -419.293605
where:
bonds (distance) C4'-P energy: -72.826
bonds (distance) P-C4' energy: -78.242
flat angles C4'-P-C4' energy: -101.738
flat angles P-C4'-P energy: -59.521
tors. eta vs tors. theta energy: -106.966
Dist. restrs. and SS energy: 1.630 (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: 5
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -1200.968475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.968475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.128742 (E_RNA)
where:
Base-Base interactions energy: -792.026
where: short stacking energy: -365.169
Base-Backbone interact. energy: 1.012
local terms energy: -411.115392
where:
bonds (distance) C4'-P energy: -82.425
bonds (distance) P-C4' energy: -79.616
flat angles C4'-P-C4' energy: -77.511
flat angles P-C4'-P energy: -68.501
tors. eta vs tors. theta energy: -103.063
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: 8, replica: 2
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -1124.652588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.652588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.404797 (E_RNA)
where:
Base-Base interactions energy: -725.831
where: short stacking energy: -310.516
Base-Backbone interact. energy: 3.379
local terms energy: -403.953272
where:
bonds (distance) C4'-P energy: -80.205
bonds (distance) P-C4' energy: -86.681
flat angles C4'-P-C4' energy: -87.249
flat angles P-C4'-P energy: -64.208
tors. eta vs tors. theta energy: -85.609
Dist. restrs. and SS energy: 1.752 (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: 7
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -1086.905939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.905939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.116298 (E_RNA)
where:
Base-Base interactions energy: -714.139
where: short stacking energy: -306.660
Base-Backbone interact. energy: -2.502
local terms energy: -371.475784
where:
bonds (distance) C4'-P energy: -78.210
bonds (distance) P-C4' energy: -78.920
flat angles C4'-P-C4' energy: -77.250
flat angles P-C4'-P energy: -52.831
tors. eta vs tors. theta energy: -84.266
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: 10, replica: 1
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -1082.772507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.772507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.548697 (E_RNA)
where:
Base-Base interactions energy: -709.663
where: short stacking energy: -295.453
Base-Backbone interact. energy: 0.156
local terms energy: -374.041306
where:
bonds (distance) C4'-P energy: -68.025
bonds (distance) P-C4' energy: -89.976
flat angles C4'-P-C4' energy: -87.769
flat angles P-C4'-P energy: -41.009
tors. eta vs tors. theta energy: -87.263
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: 1, replica: 8
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1742.642011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1742.642011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.208833 (E_RNA)
where:
Base-Base interactions energy: -1202.303
where: short stacking energy: -504.938
Base-Backbone interact. energy: -2.193
local terms energy: -539.713328
where:
bonds (distance) C4'-P energy: -94.866
bonds (distance) P-C4' energy: -109.017
flat angles C4'-P-C4' energy: -111.213
flat angles P-C4'-P energy: -74.873
tors. eta vs tors. theta energy: -149.744
Dist. restrs. and SS energy: 1.567 (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: 9
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1647.018849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.018849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.364807 (E_RNA)
where:
Base-Base interactions energy: -1125.851
where: short stacking energy: -480.467
Base-Backbone interact. energy: -1.020
local terms energy: -521.493764
where:
bonds (distance) C4'-P energy: -91.496
bonds (distance) P-C4' energy: -91.143
flat angles C4'-P-C4' energy: -109.120
flat angles P-C4'-P energy: -73.095
tors. eta vs tors. theta energy: -156.640
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: 3, replica: 10
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1597.054656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.054656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.357071 (E_RNA)
where:
Base-Base interactions energy: -1092.650
where: short stacking energy: -484.316
Base-Backbone interact. energy: 0.525
local terms energy: -506.231603
where:
bonds (distance) C4'-P energy: -95.626
bonds (distance) P-C4' energy: -93.515
flat angles C4'-P-C4' energy: -108.616
flat angles P-C4'-P energy: -60.496
tors. eta vs tors. theta energy: -147.979
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: 4, replica: 3
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1432.395579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.395579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.600498 (E_RNA)
where:
Base-Base interactions energy: -961.672
where: short stacking energy: -433.326
Base-Backbone interact. energy: -2.064
local terms energy: -469.864655
where:
bonds (distance) C4'-P energy: -95.292
bonds (distance) P-C4' energy: -84.767
flat angles C4'-P-C4' energy: -104.682
flat angles P-C4'-P energy: -67.135
tors. eta vs tors. theta energy: -117.989
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: 5, replica: 4
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1378.716476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.716476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.644130 (E_RNA)
where:
Base-Base interactions energy: -926.925
where: short stacking energy: -391.970
Base-Backbone interact. energy: -2.157
local terms energy: -451.562035
where:
bonds (distance) C4'-P energy: -89.348
bonds (distance) P-C4' energy: -91.236
flat angles C4'-P-C4' energy: -99.521
flat angles P-C4'-P energy: -60.309
tors. eta vs tors. theta energy: -111.147
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: 6, replica: 6
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -1311.600776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.600776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.434923 (E_RNA)
where:
Base-Base interactions energy: -880.554
where: short stacking energy: -364.435
Base-Backbone interact. energy: 0.492
local terms energy: -433.372844
where:
bonds (distance) C4'-P energy: -86.649
bonds (distance) P-C4' energy: -93.046
flat angles C4'-P-C4' energy: -94.029
flat angles P-C4'-P energy: -65.339
tors. eta vs tors. theta energy: -94.310
Dist. restrs. and SS energy: 1.834 (S_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: 231
Temperature: 1.200000
Total energy: -1170.004979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.004979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.014773 (E_RNA)
where:
Base-Base interactions energy: -761.825
where: short stacking energy: -342.423
Base-Backbone interact. energy: -1.920
local terms energy: -407.270285
where:
bonds (distance) C4'-P energy: -82.334
bonds (distance) P-C4' energy: -87.254
flat angles C4'-P-C4' energy: -89.469
flat angles P-C4'-P energy: -63.442
tors. eta vs tors. theta energy: -84.770
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: 231
Temperature: 1.250000
Total energy: -1127.871650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.871650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.079013 (E_RNA)
where:
Base-Base interactions energy: -729.849
where: short stacking energy: -328.562
Base-Backbone interact. energy: -2.874
local terms energy: -397.356820
where:
bonds (distance) C4'-P energy: -65.421
bonds (distance) P-C4' energy: -87.370
flat angles C4'-P-C4' energy: -104.973
flat angles P-C4'-P energy: -54.848
tors. eta vs tors. theta energy: -84.744
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: 2
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -1128.341138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.341138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.421416 (E_RNA)
where:
Base-Base interactions energy: -745.841
where: short stacking energy: -314.046
Base-Backbone interact. energy: -0.928
local terms energy: -383.652845
where:
bonds (distance) C4'-P energy: -75.032
bonds (distance) P-C4' energy: -66.652
flat angles C4'-P-C4' energy: -84.417
flat angles P-C4'-P energy: -59.724
tors. eta vs tors. theta energy: -97.829
Dist. restrs. and SS energy: 2.080 (S_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: 231
Temperature: 1.350000
Total energy: -1039.341401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.341401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.499768 (E_RNA)
where:
Base-Base interactions energy: -692.873
where: short stacking energy: -300.000
Base-Backbone interact. energy: -3.026
local terms energy: -344.601442
where:
bonds (distance) C4'-P energy: -68.135
bonds (distance) P-C4' energy: -93.334
flat angles C4'-P-C4' energy: -59.180
flat angles P-C4'-P energy: -47.640
tors. eta vs tors. theta energy: -76.313
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: 1, replica: 8
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1767.486039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.486039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1769.627924 (E_RNA)
where:
Base-Base interactions energy: -1220.821
where: short stacking energy: -523.584
Base-Backbone interact. energy: -0.040
local terms energy: -548.766400
where:
bonds (distance) C4'-P energy: -99.433
bonds (distance) P-C4' energy: -102.371
flat angles C4'-P-C4' energy: -109.052
flat angles P-C4'-P energy: -71.736
tors. eta vs tors. theta energy: -166.174
Dist. restrs. and SS energy: 2.142 (S_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: 232
Temperature: 0.950000
Total energy: -1657.714993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.714993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.343845 (E_RNA)
where:
Base-Base interactions energy: -1127.443
where: short stacking energy: -472.096
Base-Backbone interact. energy: -0.434
local terms energy: -530.467071
where:
bonds (distance) C4'-P energy: -103.777
bonds (distance) P-C4' energy: -94.180
flat angles C4'-P-C4' energy: -107.172
flat angles P-C4'-P energy: -74.361
tors. eta vs tors. theta energy: -150.977
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: 10
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1559.077981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.077981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.938316 (E_RNA)
where:
Base-Base interactions energy: -1066.336
where: short stacking energy: -460.643
Base-Backbone interact. energy: 0.397
local terms energy: -493.999778
where:
bonds (distance) C4'-P energy: -84.418
bonds (distance) P-C4' energy: -102.251
flat angles C4'-P-C4' energy: -103.253
flat angles P-C4'-P energy: -61.483
tors. eta vs tors. theta energy: -142.595
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: 4, replica: 3
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1446.351325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.351325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.018053 (E_RNA)
where:
Base-Base interactions energy: -982.309
where: short stacking energy: -430.077
Base-Backbone interact. energy: 0.305
local terms energy: -466.014027
where:
bonds (distance) C4'-P energy: -83.179
bonds (distance) P-C4' energy: -73.690
flat angles C4'-P-C4' energy: -110.705
flat angles P-C4'-P energy: -76.222
tors. eta vs tors. theta energy: -122.219
Dist. restrs. and SS energy: 1.667 (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: 4
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1380.664842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.664842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.743913 (E_RNA)
where:
Base-Base interactions energy: -936.407
where: short stacking energy: -404.515
Base-Backbone interact. energy: 1.440
local terms energy: -446.776758
where:
bonds (distance) C4'-P energy: -82.304
bonds (distance) P-C4' energy: -86.947
flat angles C4'-P-C4' energy: -95.041
flat angles P-C4'-P energy: -58.798
tors. eta vs tors. theta energy: -123.687
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: 6
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -1281.293523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.293523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.719159 (E_RNA)
where:
Base-Base interactions energy: -840.660
where: short stacking energy: -375.414
Base-Backbone interact. energy: -1.195
local terms energy: -441.864304
where:
bonds (distance) C4'-P energy: -97.717
bonds (distance) P-C4' energy: -98.860
flat angles C4'-P-C4' energy: -84.494
flat angles P-C4'-P energy: -56.607
tors. eta vs tors. theta energy: -104.185
Dist. restrs. and SS energy: 2.426 (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: 7
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -1170.889606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.889606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.642735 (E_RNA)
where:
Base-Base interactions energy: -752.118
where: short stacking energy: -335.134
Base-Backbone interact. energy: 6.342
local terms energy: -425.866585
where:
bonds (distance) C4'-P energy: -84.227
bonds (distance) P-C4' energy: -85.812
flat angles C4'-P-C4' energy: -98.397
flat angles P-C4'-P energy: -67.853
tors. eta vs tors. theta energy: -89.577
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: 5
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -1116.983691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.983691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.277823 (E_RNA)
where:
Base-Base interactions energy: -738.177
where: short stacking energy: -348.984
Base-Backbone interact. energy: 1.267
local terms energy: -382.368489
where:
bonds (distance) C4'-P energy: -65.802
bonds (distance) P-C4' energy: -75.806
flat angles C4'-P-C4' energy: -90.048
flat angles P-C4'-P energy: -55.469
tors. eta vs tors. theta energy: -95.243
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -1165.626420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.626420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.185369 (E_RNA)
where:
Base-Base interactions energy: -771.280
where: short stacking energy: -341.011
Base-Backbone interact. energy: -1.978
local terms energy: -394.928179
where:
bonds (distance) C4'-P energy: -80.954
bonds (distance) P-C4' energy: -72.283
flat angles C4'-P-C4' energy: -91.823
flat angles P-C4'-P energy: -51.249
tors. eta vs tors. theta energy: -98.619
Dist. restrs. and SS energy: 2.559 (S_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: 232
Temperature: 1.350000
Total energy: -1059.648428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.851278 (E_RNA)
where:
Base-Base interactions energy: -711.433
where: short stacking energy: -310.019
Base-Backbone interact. energy: -0.936
local terms energy: -348.481992
where:
bonds (distance) C4'-P energy: -47.969
bonds (distance) P-C4' energy: -90.879
flat angles C4'-P-C4' energy: -80.536
flat angles P-C4'-P energy: -53.170
tors. eta vs tors. theta energy: -75.928
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: 1, replica: 8
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1745.323796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.323796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.821497 (E_RNA)
where:
Base-Base interactions energy: -1212.354
where: short stacking energy: -510.243
Base-Backbone interact. energy: -1.319
local terms energy: -533.148271
where:
bonds (distance) C4'-P energy: -99.499
bonds (distance) P-C4' energy: -100.567
flat angles C4'-P-C4' energy: -114.342
flat angles P-C4'-P energy: -63.281
tors. eta vs tors. theta energy: -155.459
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: 2, replica: 9
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1662.881869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.881869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.459893 (E_RNA)
where:
Base-Base interactions energy: -1129.624
where: short stacking energy: -474.458
Base-Backbone interact. energy: -0.803
local terms energy: -534.033111
where:
bonds (distance) C4'-P energy: -96.005
bonds (distance) P-C4' energy: -100.736
flat angles C4'-P-C4' energy: -110.887
flat angles P-C4'-P energy: -78.219
tors. eta vs tors. theta energy: -148.186
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: 3, replica: 10
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1555.895503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.895503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.244573 (E_RNA)
where:
Base-Base interactions energy: -1052.672
where: short stacking energy: -446.833
Base-Backbone interact. energy: -0.834
local terms energy: -503.738890
where:
bonds (distance) C4'-P energy: -96.480
bonds (distance) P-C4' energy: -88.971
flat angles C4'-P-C4' energy: -101.101
flat angles P-C4'-P energy: -75.310
tors. eta vs tors. theta energy: -141.877
Dist. restrs. and SS energy: 1.349 (S_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: 233
Temperature: 1.050000
Total energy: -1416.397479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.397479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.430478 (E_RNA)
where:
Base-Base interactions energy: -964.821
where: short stacking energy: -418.784
Base-Backbone interact. energy: -0.610
local terms energy: -451.998843
where:
bonds (distance) C4'-P energy: -81.273
bonds (distance) P-C4' energy: -103.830
flat angles C4'-P-C4' energy: -98.624
flat angles P-C4'-P energy: -55.749
tors. eta vs tors. theta energy: -112.523
Dist. restrs. and SS energy: 1.033 (S_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: 233
Temperature: 1.100000
Total energy: -1425.651437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.651437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.443586 (E_RNA)
where:
Base-Base interactions energy: -951.984
where: short stacking energy: -418.802
Base-Backbone interact. energy: -2.756
local terms energy: -472.703980
where:
bonds (distance) C4'-P energy: -77.848
bonds (distance) P-C4' energy: -97.290
flat angles C4'-P-C4' energy: -93.371
flat angles P-C4'-P energy: -70.507
tors. eta vs tors. theta energy: -133.689
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: 6, replica: 6
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -1277.415302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.415302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.360462 (E_RNA)
where:
Base-Base interactions energy: -833.469
where: short stacking energy: -355.124
Base-Backbone interact. energy: 0.458
local terms energy: -445.349283
where:
bonds (distance) C4'-P energy: -92.351
bonds (distance) P-C4' energy: -88.716
flat angles C4'-P-C4' energy: -99.474
flat angles P-C4'-P energy: -69.959
tors. eta vs tors. theta energy: -94.848
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: 7, replica: 7
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -1138.482917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.482917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.103552 (E_RNA)
where:
Base-Base interactions energy: -763.859
where: short stacking energy: -329.720
Base-Backbone interact. energy: 0.236
local terms energy: -376.479981
where:
bonds (distance) C4'-P energy: -79.741
bonds (distance) P-C4' energy: -81.085
flat angles C4'-P-C4' energy: -77.095
flat angles P-C4'-P energy: -55.636
tors. eta vs tors. theta energy: -82.923
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: 8, replica: 2
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -1173.764461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.764461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.082390 (E_RNA)
where:
Base-Base interactions energy: -788.159
where: short stacking energy: -325.950
Base-Backbone interact. energy: 0.899
local terms energy: -388.822451
where:
bonds (distance) C4'-P energy: -74.440
bonds (distance) P-C4' energy: -78.835
flat angles C4'-P-C4' energy: -82.428
flat angles P-C4'-P energy: -50.764
tors. eta vs tors. theta energy: -102.356
Dist. restrs. and SS energy: 2.318 (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: 5
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -1109.456788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.456788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.557042 (E_RNA)
where:
Base-Base interactions energy: -725.495
where: short stacking energy: -316.820
Base-Backbone interact. energy: -0.291
local terms energy: -386.770641
where:
bonds (distance) C4'-P energy: -80.422
bonds (distance) P-C4' energy: -95.248
flat angles C4'-P-C4' energy: -86.375
flat angles P-C4'-P energy: -35.870
tors. eta vs tors. theta energy: -88.856
Dist. restrs. and SS energy: 3.100 (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: 1
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -1050.097844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.097844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.017473 (E_RNA)
where:
Base-Base interactions energy: -703.877
where: short stacking energy: -321.915
Base-Backbone interact. energy: -1.032
local terms energy: -347.108495
where:
bonds (distance) C4'-P energy: -75.723
bonds (distance) P-C4' energy: -73.527
flat angles C4'-P-C4' energy: -81.988
flat angles P-C4'-P energy: -35.933
tors. eta vs tors. theta energy: -79.938
Dist. restrs. and SS energy: 1.920 (S_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: 234
Temperature: 0.900000
Total energy: -1776.139149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1776.139149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.971511 (E_RNA)
where:
Base-Base interactions energy: -1234.729
where: short stacking energy: -529.695
Base-Backbone interact. energy: -1.296
local terms energy: -540.946020
where:
bonds (distance) C4'-P energy: -87.294
bonds (distance) P-C4' energy: -95.373
flat angles C4'-P-C4' energy: -107.937
flat angles P-C4'-P energy: -81.706
tors. eta vs tors. theta energy: -168.636
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: 2, replica: 9
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1624.588415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.588415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.543163 (E_RNA)
where:
Base-Base interactions energy: -1119.914
where: short stacking energy: -490.390
Base-Backbone interact. energy: -0.643
local terms energy: -504.985550
where:
bonds (distance) C4'-P energy: -94.584
bonds (distance) P-C4' energy: -86.338
flat angles C4'-P-C4' energy: -108.673
flat angles P-C4'-P energy: -71.512
tors. eta vs tors. theta energy: -143.879
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: 3, replica: 10
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1555.289630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.289630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.122654 (E_RNA)
where:
Base-Base interactions energy: -1066.984
where: short stacking energy: -465.172
Base-Backbone interact. energy: -1.449
local terms energy: -488.690161
where:
bonds (distance) C4'-P energy: -93.414
bonds (distance) P-C4' energy: -81.721
flat angles C4'-P-C4' energy: -106.893
flat angles P-C4'-P energy: -73.786
tors. eta vs tors. theta energy: -132.876
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: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1375.985175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.985175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.497058 (E_RNA)
where:
Base-Base interactions energy: -922.653
where: short stacking energy: -426.420
Base-Backbone interact. energy: -0.215
local terms energy: -454.629198
where:
bonds (distance) C4'-P energy: -78.394
bonds (distance) P-C4' energy: -81.382
flat angles C4'-P-C4' energy: -114.743
flat angles P-C4'-P energy: -47.621
tors. eta vs tors. theta energy: -132.490
Dist. restrs. and SS energy: 1.512 (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: 3
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -1360.747578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.747578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.612505 (E_RNA)
where:
Base-Base interactions energy: -913.609
where: short stacking energy: -419.024
Base-Backbone interact. energy: -2.231
local terms energy: -445.772578
where:
bonds (distance) C4'-P energy: -76.232
bonds (distance) P-C4' energy: -85.212
flat angles C4'-P-C4' energy: -97.206
flat angles P-C4'-P energy: -66.034
tors. eta vs tors. theta energy: -121.089
Dist. restrs. and SS energy: 0.865 (S_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: -1258.413927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.413927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.086524 (E_RNA)
where:
Base-Base interactions energy: -833.087
where: short stacking energy: -352.187
Base-Backbone interact. energy: 0.735
local terms energy: -427.734405
where:
bonds (distance) C4'-P energy: -90.193
bonds (distance) P-C4' energy: -81.779
flat angles C4'-P-C4' energy: -98.734
flat angles P-C4'-P energy: -65.450
tors. eta vs tors. theta energy: -91.578
Dist. restrs. and SS energy: 1.673 (S_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: 234
Temperature: 1.200000
Total energy: -1193.558858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.558858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.938413 (E_RNA)
where:
Base-Base interactions energy: -788.547
where: short stacking energy: -346.562
Base-Backbone interact. energy: -2.359
local terms energy: -404.032564
where:
bonds (distance) C4'-P energy: -88.920
bonds (distance) P-C4' energy: -90.711
flat angles C4'-P-C4' energy: -72.383
flat angles P-C4'-P energy: -62.090
tors. eta vs tors. theta energy: -89.928
Dist. restrs. and SS energy: 1.380 (S_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: 234
Temperature: 1.250000
Total energy: -1120.455135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.455135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.311233 (E_RNA)
where:
Base-Base interactions energy: -740.802
where: short stacking energy: -312.122
Base-Backbone interact. energy: -1.646
local terms energy: -378.862562
where:
bonds (distance) C4'-P energy: -65.028
bonds (distance) P-C4' energy: -92.376
flat angles C4'-P-C4' energy: -89.392
flat angles P-C4'-P energy: -55.581
tors. eta vs tors. theta energy: -76.486
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: 5
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -1089.745720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.745720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.780463 (E_RNA)
where:
Base-Base interactions energy: -721.447
where: short stacking energy: -306.017
Base-Backbone interact. energy: -2.813
local terms energy: -367.520804
where:
bonds (distance) C4'-P energy: -81.009
bonds (distance) P-C4' energy: -80.301
flat angles C4'-P-C4' energy: -94.254
flat angles P-C4'-P energy: -39.389
tors. eta vs tors. theta energy: -72.567
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: 1
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -1025.916329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.916329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.882379 (E_RNA)
where:
Base-Base interactions energy: -671.558
where: short stacking energy: -280.552
Base-Backbone interact. energy: 3.498
local terms energy: -358.823151
where:
bonds (distance) C4'-P energy: -70.987
bonds (distance) P-C4' energy: -69.614
flat angles C4'-P-C4' energy: -92.817
flat angles P-C4'-P energy: -49.891
tors. eta vs tors. theta energy: -75.513
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: 8
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1768.192165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.192165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1769.832571 (E_RNA)
where:
Base-Base interactions energy: -1215.156
where: short stacking energy: -518.509
Base-Backbone interact. energy: 1.567
local terms energy: -556.244039
where:
bonds (distance) C4'-P energy: -97.737
bonds (distance) P-C4' energy: -97.965
flat angles C4'-P-C4' energy: -118.944
flat angles P-C4'-P energy: -78.397
tors. eta vs tors. theta energy: -163.201
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: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1653.586735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.586735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.632399 (E_RNA)
where:
Base-Base interactions energy: -1125.861
where: short stacking energy: -472.306
Base-Backbone interact. energy: -3.046
local terms energy: -525.725700
where:
bonds (distance) C4'-P energy: -89.721
bonds (distance) P-C4' energy: -93.350
flat angles C4'-P-C4' energy: -113.761
flat angles P-C4'-P energy: -76.982
tors. eta vs tors. theta energy: -151.912
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: 3, replica: 10
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1516.759133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.759133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.334983 (E_RNA)
where:
Base-Base interactions energy: -1019.269
where: short stacking energy: -443.576
Base-Backbone interact. energy: -1.214
local terms energy: -496.851731
where:
bonds (distance) C4'-P energy: -107.292
bonds (distance) P-C4' energy: -83.186
flat angles C4'-P-C4' energy: -115.876
flat angles P-C4'-P energy: -68.579
tors. eta vs tors. theta energy: -121.919
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: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1397.426592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.426592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.185276 (E_RNA)
where:
Base-Base interactions energy: -931.083
where: short stacking energy: -387.569
Base-Backbone interact. energy: 0.161
local terms energy: -467.263450
where:
bonds (distance) C4'-P energy: -86.820
bonds (distance) P-C4' energy: -98.310
flat angles C4'-P-C4' energy: -103.455
flat angles P-C4'-P energy: -71.515
tors. eta vs tors. theta energy: -107.164
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: 5, replica: 3
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1337.416007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.416007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.282448 (E_RNA)
where:
Base-Base interactions energy: -912.426
where: short stacking energy: -395.147
Base-Backbone interact. energy: 0.940
local terms energy: -426.796677
where:
bonds (distance) C4'-P energy: -76.036
bonds (distance) P-C4' energy: -80.825
flat angles C4'-P-C4' energy: -102.834
flat angles P-C4'-P energy: -47.260
tors. eta vs tors. theta energy: -119.842
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: 6, replica: 6
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -1289.520944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.520944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.360638 (E_RNA)
where:
Base-Base interactions energy: -860.475
where: short stacking energy: -377.036
Base-Backbone interact. energy: 0.907
local terms energy: -431.793193
where:
bonds (distance) C4'-P energy: -83.866
bonds (distance) P-C4' energy: -83.152
flat angles C4'-P-C4' energy: -84.870
flat angles P-C4'-P energy: -66.150
tors. eta vs tors. theta energy: -113.756
Dist. restrs. and SS energy: 1.840 (S_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: 235
Temperature: 1.200000
Total energy: -1213.529561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.529561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.520924 (E_RNA)
where:
Base-Base interactions energy: -777.893
where: short stacking energy: -332.419
Base-Backbone interact. energy: -0.474
local terms energy: -437.153678
where:
bonds (distance) C4'-P energy: -92.262
bonds (distance) P-C4' energy: -101.036
flat angles C4'-P-C4' energy: -104.864
flat angles P-C4'-P energy: -52.629
tors. eta vs tors. theta energy: -86.363
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: 8, replica: 5
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -1169.253404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.253404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.360683 (E_RNA)
where:
Base-Base interactions energy: -786.463
where: short stacking energy: -326.295
Base-Backbone interact. energy: 1.226
local terms energy: -385.123749
where:
bonds (distance) C4'-P energy: -84.442
bonds (distance) P-C4' energy: -83.316
flat angles C4'-P-C4' energy: -81.273
flat angles P-C4'-P energy: -43.886
tors. eta vs tors. theta energy: -92.207
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: 7
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -1146.188916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.188916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.776307 (E_RNA)
where:
Base-Base interactions energy: -769.099
where: short stacking energy: -338.129
Base-Backbone interact. energy: 0.950
local terms energy: -379.627070
where:
bonds (distance) C4'-P energy: -78.394
bonds (distance) P-C4' energy: -72.507
flat angles C4'-P-C4' energy: -86.560
flat angles P-C4'-P energy: -59.157
tors. eta vs tors. theta energy: -83.009
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: 10, replica: 1
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -1010.708508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.708508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.026938 (E_RNA)
where:
Base-Base interactions energy: -665.669
where: short stacking energy: -281.952
Base-Backbone interact. energy: 2.197
local terms energy: -349.555074
where:
bonds (distance) C4'-P energy: -83.818
bonds (distance) P-C4' energy: -77.519
flat angles C4'-P-C4' energy: -76.049
flat angles P-C4'-P energy: -49.986
tors. eta vs tors. theta energy: -62.184
Dist. restrs. and SS energy: 2.318 (S_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: 236
Temperature: 0.900000
Total energy: -1730.690628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1730.690628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1732.120195 (E_RNA)
where:
Base-Base interactions energy: -1192.546
where: short stacking energy: -529.441
Base-Backbone interact. energy: 0.145
local terms energy: -539.718720
where:
bonds (distance) C4'-P energy: -90.925
bonds (distance) P-C4' energy: -98.677
flat angles C4'-P-C4' energy: -116.576
flat angles P-C4'-P energy: -70.753
tors. eta vs tors. theta energy: -162.787
Dist. restrs. and SS energy: 1.430 (S_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: 236
Temperature: 0.950000
Total energy: -1620.107036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.107036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.906529 (E_RNA)
where:
Base-Base interactions energy: -1113.125
where: short stacking energy: -475.487
Base-Backbone interact. energy: -2.273
local terms energy: -506.508356
where:
bonds (distance) C4'-P energy: -87.267
bonds (distance) P-C4' energy: -89.516
flat angles C4'-P-C4' energy: -111.505
flat angles P-C4'-P energy: -70.125
tors. eta vs tors. theta energy: -148.094
Dist. restrs. and SS energy: 1.799 (S_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: 236
Temperature: 1.000000
Total energy: -1562.983242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.983242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.657419 (E_RNA)
where:
Base-Base interactions energy: -1060.129
where: short stacking energy: -448.425
Base-Backbone interact. energy: -0.585
local terms energy: -502.943569
where:
bonds (distance) C4'-P energy: -91.434
bonds (distance) P-C4' energy: -96.408
flat angles C4'-P-C4' energy: -104.349
flat angles P-C4'-P energy: -65.857
tors. eta vs tors. theta energy: -144.896
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: 4, replica: 4
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1426.016297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.016297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.288174 (E_RNA)
where:
Base-Base interactions energy: -946.626
where: short stacking energy: -407.063
Base-Backbone interact. energy: -0.846
local terms energy: -479.815970
where:
bonds (distance) C4'-P energy: -90.171
bonds (distance) P-C4' energy: -93.314
flat angles C4'-P-C4' energy: -101.806
flat angles P-C4'-P energy: -68.736
tors. eta vs tors. theta energy: -125.789
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: 5, replica: 6
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1334.087566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.087566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.141791 (E_RNA)
where:
Base-Base interactions energy: -891.488
where: short stacking energy: -393.369
Base-Backbone interact. energy: 0.620
local terms energy: -445.273822
where:
bonds (distance) C4'-P energy: -89.925
bonds (distance) P-C4' energy: -83.193
flat angles C4'-P-C4' energy: -97.210
flat angles P-C4'-P energy: -56.820
tors. eta vs tors. theta energy: -118.126
Dist. restrs. and SS energy: 2.054 (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: 3
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -1292.425891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.425891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.610224 (E_RNA)
where:
Base-Base interactions energy: -863.617
where: short stacking energy: -379.418
Base-Backbone interact. energy: -2.502
local terms energy: -427.490585
where:
bonds (distance) C4'-P energy: -95.097
bonds (distance) P-C4' energy: -86.684
flat angles C4'-P-C4' energy: -81.332
flat angles P-C4'-P energy: -54.078
tors. eta vs tors. theta energy: -110.301
Dist. restrs. and SS energy: 1.184 (S_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: 236
Temperature: 1.200000
Total energy: -1223.857050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.857050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.871490 (E_RNA)
where:
Base-Base interactions energy: -782.325
where: short stacking energy: -357.229
Base-Backbone interact. energy: 1.710
local terms energy: -444.256446
where:
bonds (distance) C4'-P energy: -93.080
bonds (distance) P-C4' energy: -83.839
flat angles C4'-P-C4' energy: -95.317
flat angles P-C4'-P energy: -63.027
tors. eta vs tors. theta energy: -108.995
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: 8, replica: 5
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -1208.812281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.812281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.245084 (E_RNA)
where:
Base-Base interactions energy: -797.321
where: short stacking energy: -342.414
Base-Backbone interact. energy: 1.247
local terms energy: -415.170499
where:
bonds (distance) C4'-P energy: -92.424
bonds (distance) P-C4' energy: -77.913
flat angles C4'-P-C4' energy: -90.905
flat angles P-C4'-P energy: -56.306
tors. eta vs tors. theta energy: -97.623
Dist. restrs. and SS energy: 2.433 (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: 236
Temperature: 1.300000
Total energy: -1101.005325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.005325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.609582 (E_RNA)
where:
Base-Base interactions energy: -731.223
where: short stacking energy: -319.144
Base-Backbone interact. energy: 1.395
local terms energy: -372.781699
where:
bonds (distance) C4'-P energy: -79.578
bonds (distance) P-C4' energy: -85.278
flat angles C4'-P-C4' energy: -78.419
flat angles P-C4'-P energy: -41.398
tors. eta vs tors. theta energy: -88.108
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: 10, replica: 1
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -1017.812311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.812311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.984152 (E_RNA)
where:
Base-Base interactions energy: -670.352
where: short stacking energy: -293.405
Base-Backbone interact. energy: 1.859
local terms energy: -352.490847
where:
bonds (distance) C4'-P energy: -76.018
bonds (distance) P-C4' energy: -82.225
flat angles C4'-P-C4' energy: -80.699
flat angles P-C4'-P energy: -47.350
tors. eta vs tors. theta energy: -66.199
Dist. restrs. and SS energy: 3.172 (S_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: 237
Temperature: 0.900000
Total energy: -1753.796208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1753.796208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1754.759317 (E_RNA)
where:
Base-Base interactions energy: -1222.016
where: short stacking energy: -541.245
Base-Backbone interact. energy: -0.495
local terms energy: -532.248529
where:
bonds (distance) C4'-P energy: -89.058
bonds (distance) P-C4' energy: -91.612
flat angles C4'-P-C4' energy: -116.686
flat angles P-C4'-P energy: -74.612
tors. eta vs tors. theta energy: -160.281
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: 10
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1614.688529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.688529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.799512 (E_RNA)
where:
Base-Base interactions energy: -1090.465
where: short stacking energy: -488.263
Base-Backbone interact. energy: -2.213
local terms energy: -524.121453
where:
bonds (distance) C4'-P energy: -89.398
bonds (distance) P-C4' energy: -106.359
flat angles C4'-P-C4' energy: -115.600
flat angles P-C4'-P energy: -69.035
tors. eta vs tors. theta energy: -143.729
Dist. restrs. and SS energy: 2.111 (S_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: 237
Temperature: 1.000000
Total energy: -1562.947265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.947265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.694621 (E_RNA)
where:
Base-Base interactions energy: -1067.838
where: short stacking energy: -455.193
Base-Backbone interact. energy: 2.817
local terms energy: -498.673847
where:
bonds (distance) C4'-P energy: -99.658
bonds (distance) P-C4' energy: -96.790
flat angles C4'-P-C4' energy: -87.467
flat angles P-C4'-P energy: -74.827
tors. eta vs tors. theta energy: -139.933
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: 4, replica: 6
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1371.996355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.996355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.474818 (E_RNA)
where:
Base-Base interactions energy: -922.715
where: short stacking energy: -418.585
Base-Backbone interact. energy: 0.130
local terms energy: -449.889209
where:
bonds (distance) C4'-P energy: -92.440
bonds (distance) P-C4' energy: -78.330
flat angles C4'-P-C4' energy: -96.946
flat angles P-C4'-P energy: -64.911
tors. eta vs tors. theta energy: -117.263
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: 5, replica: 4
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1326.330625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.330625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.656136 (E_RNA)
where:
Base-Base interactions energy: -892.864
where: short stacking energy: -381.824
Base-Backbone interact. energy: -2.010
local terms energy: -432.781983
where:
bonds (distance) C4'-P energy: -84.821
bonds (distance) P-C4' energy: -87.584
flat angles C4'-P-C4' energy: -105.950
flat angles P-C4'-P energy: -59.186
tors. eta vs tors. theta energy: -95.241
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: 6, replica: 3
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -1292.959253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.959253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.811484 (E_RNA)
where:
Base-Base interactions energy: -859.237
where: short stacking energy: -367.941
Base-Backbone interact. energy: 0.072
local terms energy: -434.646608
where:
bonds (distance) C4'-P energy: -87.771
bonds (distance) P-C4' energy: -79.143
flat angles C4'-P-C4' energy: -102.579
flat angles P-C4'-P energy: -61.272
tors. eta vs tors. theta energy: -103.881
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: 2
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -1233.465707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.465707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.236553 (E_RNA)
where:
Base-Base interactions energy: -804.503
where: short stacking energy: -322.892
Base-Backbone interact. energy: -1.317
local terms energy: -429.416902
where:
bonds (distance) C4'-P energy: -88.691
bonds (distance) P-C4' energy: -100.651
flat angles C4'-P-C4' energy: -89.666
flat angles P-C4'-P energy: -60.105
tors. eta vs tors. theta energy: -90.305
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: 5
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -1200.589896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.589896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.383010 (E_RNA)
where:
Base-Base interactions energy: -805.250
where: short stacking energy: -325.622
Base-Backbone interact. energy: -0.651
local terms energy: -396.481751
where:
bonds (distance) C4'-P energy: -79.388
bonds (distance) P-C4' energy: -82.553
flat angles C4'-P-C4' energy: -88.476
flat angles P-C4'-P energy: -61.380
tors. eta vs tors. theta energy: -84.685
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: 9, replica: 7
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -1107.629676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.629676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.248742 (E_RNA)
where:
Base-Base interactions energy: -720.146
where: short stacking energy: -321.930
Base-Backbone interact. energy: -0.578
local terms energy: -388.524856
where:
bonds (distance) C4'-P energy: -89.924
bonds (distance) P-C4' energy: -78.634
flat angles C4'-P-C4' energy: -86.487
flat angles P-C4'-P energy: -43.201
tors. eta vs tors. theta energy: -90.278
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: 10, replica: 1
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -1009.609395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.609395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.265082 (E_RNA)
where:
Base-Base interactions energy: -640.696
where: short stacking energy: -268.918
Base-Backbone interact. energy: -2.945
local terms energy: -367.624400
where:
bonds (distance) C4'-P energy: -85.192
bonds (distance) P-C4' energy: -79.316
flat angles C4'-P-C4' energy: -85.166
flat angles P-C4'-P energy: -51.803
tors. eta vs tors. theta energy: -66.148
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: 1, replica: 8
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1769.563290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1769.563290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1770.847431 (E_RNA)
where:
Base-Base interactions energy: -1209.390
where: short stacking energy: -523.585
Base-Backbone interact. energy: -1.286
local terms energy: -560.170481
where:
bonds (distance) C4'-P energy: -108.507
bonds (distance) P-C4' energy: -97.705
flat angles C4'-P-C4' energy: -117.959
flat angles P-C4'-P energy: -73.444
tors. eta vs tors. theta energy: -162.556
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: 2, replica: 10
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1600.914287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.914287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.377071 (E_RNA)
where:
Base-Base interactions energy: -1088.344
where: short stacking energy: -468.220
Base-Backbone interact. energy: -1.020
local terms energy: -512.013038
where:
bonds (distance) C4'-P energy: -97.566
bonds (distance) P-C4' energy: -99.372
flat angles C4'-P-C4' energy: -101.924
flat angles P-C4'-P energy: -66.314
tors. eta vs tors. theta energy: -146.838
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: 3, replica: 9
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1517.970844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.970844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.684751 (E_RNA)
where:
Base-Base interactions energy: -1038.880
where: short stacking energy: -435.459
Base-Backbone interact. energy: 0.539
local terms energy: -481.343376
where:
bonds (distance) C4'-P energy: -97.059
bonds (distance) P-C4' energy: -87.214
flat angles C4'-P-C4' energy: -100.217
flat angles P-C4'-P energy: -69.747
tors. eta vs tors. theta energy: -127.106
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: 4, replica: 6
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1403.471998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.471998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.951647 (E_RNA)
where:
Base-Base interactions energy: -894.006
where: short stacking energy: -407.434
Base-Backbone interact. energy: -2.340
local terms energy: -508.605356
where:
bonds (distance) C4'-P energy: -100.004
bonds (distance) P-C4' energy: -104.081
flat angles C4'-P-C4' energy: -107.144
flat angles P-C4'-P energy: -71.773
tors. eta vs tors. theta energy: -125.603
Dist. restrs. and SS energy: 1.480 (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: 4
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1307.461470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.461470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.427035 (E_RNA)
where:
Base-Base interactions energy: -878.406
where: short stacking energy: -373.130
Base-Backbone interact. energy: -1.780
local terms energy: -430.240458
where:
bonds (distance) C4'-P energy: -88.131
bonds (distance) P-C4' energy: -81.526
flat angles C4'-P-C4' energy: -94.166
flat angles P-C4'-P energy: -71.605
tors. eta vs tors. theta energy: -94.812
Dist. restrs. and SS energy: 2.966 (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: 3
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -1337.243207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.243207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.175162 (E_RNA)
where:
Base-Base interactions energy: -876.877
where: short stacking energy: -367.808
Base-Backbone interact. energy: -1.392
local terms energy: -459.906409
where:
bonds (distance) C4'-P energy: -96.208
bonds (distance) P-C4' energy: -88.023
flat angles C4'-P-C4' energy: -94.498
flat angles P-C4'-P energy: -76.721
tors. eta vs tors. theta energy: -104.456
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: 7, replica: 5
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -1229.279805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.279805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.677114 (E_RNA)
where:
Base-Base interactions energy: -815.720
where: short stacking energy: -338.001
Base-Backbone interact. energy: -2.076
local terms energy: -411.881123
where:
bonds (distance) C4'-P energy: -84.702
bonds (distance) P-C4' energy: -79.346
flat angles C4'-P-C4' energy: -93.954
flat angles P-C4'-P energy: -57.539
tors. eta vs tors. theta energy: -96.340
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: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -1192.230559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.230559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.254326 (E_RNA)
where:
Base-Base interactions energy: -810.575
where: short stacking energy: -320.368
Base-Backbone interact. energy: 1.522
local terms energy: -384.201508
where:
bonds (distance) C4'-P energy: -87.265
bonds (distance) P-C4' energy: -79.262
flat angles C4'-P-C4' energy: -71.246
flat angles P-C4'-P energy: -61.949
tors. eta vs tors. theta energy: -84.480
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: 9, replica: 1
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -1014.188919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.188919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.933250 (E_RNA)
where:
Base-Base interactions energy: -697.302
where: short stacking energy: -292.010
Base-Backbone interact. energy: 1.942
local terms energy: -319.572382
where:
bonds (distance) C4'-P energy: -67.523
bonds (distance) P-C4' energy: -74.806
flat angles C4'-P-C4' energy: -71.528
flat angles P-C4'-P energy: -46.108
tors. eta vs tors. theta energy: -59.608
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: 10, replica: 7
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -1061.240503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.240503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.662725 (E_RNA)
where:
Base-Base interactions energy: -717.325
where: short stacking energy: -296.745
Base-Backbone interact. energy: -0.655
local terms energy: -346.682173
where:
bonds (distance) C4'-P energy: -82.245
bonds (distance) P-C4' energy: -76.186
flat angles C4'-P-C4' energy: -66.455
flat angles P-C4'-P energy: -57.625
tors. eta vs tors. theta energy: -64.172
Dist. restrs. and SS energy: 3.422 (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: 8
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1745.481644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.481644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.651146 (E_RNA)
where:
Base-Base interactions energy: -1206.007
where: short stacking energy: -516.797
Base-Backbone interact. energy: -3.459
local terms energy: -537.185357
where:
bonds (distance) C4'-P energy: -102.747
bonds (distance) P-C4' energy: -96.627
flat angles C4'-P-C4' energy: -104.390
flat angles P-C4'-P energy: -74.505
tors. eta vs tors. theta energy: -158.916
Dist. restrs. and SS energy: 1.170 (S_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: 239
Temperature: 0.950000
Total energy: -1594.576720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.576720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.593110 (E_RNA)
where:
Base-Base interactions energy: -1084.913
where: short stacking energy: -487.053
Base-Backbone interact. energy: -0.204
local terms energy: -511.475841
where:
bonds (distance) C4'-P energy: -99.093
bonds (distance) P-C4' energy: -87.585
flat angles C4'-P-C4' energy: -109.499
flat angles P-C4'-P energy: -61.394
tors. eta vs tors. theta energy: -153.905
Dist. restrs. and SS energy: 2.016 (S_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: 239
Temperature: 1.000000
Total energy: -1531.278575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.278575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.861886 (E_RNA)
where:
Base-Base interactions energy: -1021.360
where: short stacking energy: -443.328
Base-Backbone interact. energy: 0.665
local terms energy: -511.166647
where:
bonds (distance) C4'-P energy: -97.244
bonds (distance) P-C4' energy: -98.303
flat angles C4'-P-C4' energy: -105.440
flat angles P-C4'-P energy: -69.961
tors. eta vs tors. theta energy: -140.218
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: 4, replica: 6
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1396.286562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.286562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.016789 (E_RNA)
where:
Base-Base interactions energy: -913.352
where: short stacking energy: -404.127
Base-Backbone interact. energy: -1.894
local terms energy: -481.770395
where:
bonds (distance) C4'-P energy: -100.813
bonds (distance) P-C4' energy: -94.114
flat angles C4'-P-C4' energy: -101.494
flat angles P-C4'-P energy: -74.087
tors. eta vs tors. theta energy: -111.262
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: 5, replica: 4
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1317.749270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.749270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.097813 (E_RNA)
where:
Base-Base interactions energy: -886.127
where: short stacking energy: -374.957
Base-Backbone interact. energy: 0.938
local terms energy: -432.908175
where:
bonds (distance) C4'-P energy: -77.173
bonds (distance) P-C4' energy: -96.519
flat angles C4'-P-C4' energy: -94.396
flat angles P-C4'-P energy: -60.506
tors. eta vs tors. theta energy: -104.314
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: 239
Temperature: 1.150000
Total energy: -1318.308050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.308050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.103172 (E_RNA)
where:
Base-Base interactions energy: -882.383
where: short stacking energy: -362.453
Base-Backbone interact. energy: 4.888
local terms energy: -442.608479
where:
bonds (distance) C4'-P energy: -81.984
bonds (distance) P-C4' energy: -89.795
flat angles C4'-P-C4' energy: -100.028
flat angles P-C4'-P energy: -59.583
tors. eta vs tors. theta energy: -111.220
Dist. restrs. and SS energy: 1.795 (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: 239
Temperature: 1.200000
Total energy: -1228.341423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.341423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.602014 (E_RNA)
where:
Base-Base interactions energy: -825.859
where: short stacking energy: -367.348
Base-Backbone interact. energy: 0.271
local terms energy: -404.014410
where:
bonds (distance) C4'-P energy: -76.942
bonds (distance) P-C4' energy: -99.468
flat angles C4'-P-C4' energy: -72.741
flat angles P-C4'-P energy: -63.407
tors. eta vs tors. theta energy: -91.456
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: 8, replica: 2
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -1172.746838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.746838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.519497 (E_RNA)
where:
Base-Base interactions energy: -771.889
where: short stacking energy: -340.837
Base-Backbone interact. energy: 3.694
local terms energy: -406.324392
where:
bonds (distance) C4'-P energy: -71.723
bonds (distance) P-C4' energy: -87.718
flat angles C4'-P-C4' energy: -96.434
flat angles P-C4'-P energy: -59.399
tors. eta vs tors. theta energy: -91.050
Dist. restrs. and SS energy: 1.773 (S_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: 239
Temperature: 1.300000
Total energy: -1010.618597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.618597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.633839 (E_RNA)
where:
Base-Base interactions energy: -649.306
where: short stacking energy: -279.701
Base-Backbone interact. energy: -1.441
local terms energy: -360.886159
where:
bonds (distance) C4'-P energy: -77.989
bonds (distance) P-C4' energy: -90.594
flat angles C4'-P-C4' energy: -78.355
flat angles P-C4'-P energy: -47.202
tors. eta vs tors. theta energy: -66.746
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: 10, replica: 7
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -1052.242816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.242816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.226203 (E_RNA)
where:
Base-Base interactions energy: -708.493
where: short stacking energy: -313.987
Base-Backbone interact. energy: -1.456
local terms energy: -344.276746
where:
bonds (distance) C4'-P energy: -61.152
bonds (distance) P-C4' energy: -68.865
flat angles C4'-P-C4' energy: -87.822
flat angles P-C4'-P energy: -50.041
tors. eta vs tors. theta energy: -76.398
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: 1, replica: 8
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1752.405841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1752.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1753.936406 (E_RNA)
where:
Base-Base interactions energy: -1229.867
where: short stacking energy: -519.883
Base-Backbone interact. energy: -3.201
local terms energy: -520.868381
where:
bonds (distance) C4'-P energy: -93.709
bonds (distance) P-C4' energy: -91.920
flat angles C4'-P-C4' energy: -110.751
flat angles P-C4'-P energy: -64.597
tors. eta vs tors. theta energy: -159.890
Dist. restrs. and SS energy: 1.531 (S_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: 240
Temperature: 0.950000
Total energy: -1580.183917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.428605 (E_RNA)
where:
Base-Base interactions energy: -1076.731
where: short stacking energy: -475.268
Base-Backbone interact. energy: -1.539
local terms energy: -502.158557
where:
bonds (distance) C4'-P energy: -86.839
bonds (distance) P-C4' energy: -106.012
flat angles C4'-P-C4' energy: -103.803
flat angles P-C4'-P energy: -69.883
tors. eta vs tors. theta energy: -135.622
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: 3, replica: 9
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1545.433734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.433734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.359855 (E_RNA)
where:
Base-Base interactions energy: -1027.947
where: short stacking energy: -459.573
Base-Backbone interact. energy: -0.911
local terms energy: -517.501374
where:
bonds (distance) C4'-P energy: -91.228
bonds (distance) P-C4' energy: -99.559
flat angles C4'-P-C4' energy: -102.251
flat angles P-C4'-P energy: -72.877
tors. eta vs tors. theta energy: -151.585
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: 4, replica: 6
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1414.755507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.755507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.775772 (E_RNA)
where:
Base-Base interactions energy: -933.677
where: short stacking energy: -423.127
Base-Backbone interact. energy: -2.303
local terms energy: -479.796436
where:
bonds (distance) C4'-P energy: -104.687
bonds (distance) P-C4' energy: -103.062
flat angles C4'-P-C4' energy: -93.032
flat angles P-C4'-P energy: -63.915
tors. eta vs tors. theta energy: -115.101
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: 5, replica: 3
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1388.291904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.291904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.185211 (E_RNA)
where:
Base-Base interactions energy: -942.090
where: short stacking energy: -410.562
Base-Backbone interact. energy: -1.128
local terms energy: -445.967810
where:
bonds (distance) C4'-P energy: -88.243
bonds (distance) P-C4' energy: -91.605
flat angles C4'-P-C4' energy: -88.078
flat angles P-C4'-P energy: -60.285
tors. eta vs tors. theta energy: -117.757
Dist. restrs. and SS energy: 0.893 (S_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: 240
Temperature: 1.150000
Total energy: -1285.955341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.955341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.915009 (E_RNA)
where:
Base-Base interactions energy: -848.523
where: short stacking energy: -390.284
Base-Backbone interact. energy: 2.120
local terms energy: -440.512225
where:
bonds (distance) C4'-P energy: -79.831
bonds (distance) P-C4' energy: -93.603
flat angles C4'-P-C4' energy: -79.455
flat angles P-C4'-P energy: -73.030
tors. eta vs tors. theta energy: -114.594
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: 7, replica: 2
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -1295.976001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.976001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.538586 (E_RNA)
where:
Base-Base interactions energy: -866.657
where: short stacking energy: -376.365
Base-Backbone interact. energy: 0.695
local terms energy: -431.576914
where:
bonds (distance) C4'-P energy: -81.507
bonds (distance) P-C4' energy: -98.211
flat angles C4'-P-C4' energy: -88.594
flat angles P-C4'-P energy: -54.683
tors. eta vs tors. theta energy: -108.582
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: 8, replica: 5
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -1183.217460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.217460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.175926 (E_RNA)
where:
Base-Base interactions energy: -786.272
where: short stacking energy: -338.715
Base-Backbone interact. energy: -3.008
local terms energy: -394.895457
where:
bonds (distance) C4'-P energy: -70.225
bonds (distance) P-C4' energy: -87.338
flat angles C4'-P-C4' energy: -82.846
flat angles P-C4'-P energy: -56.832
tors. eta vs tors. theta energy: -97.654
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: 9, replica: 7
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -1069.631879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.631879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.305517 (E_RNA)
where:
Base-Base interactions energy: -728.313
where: short stacking energy: -321.736
Base-Backbone interact. energy: 5.980
local terms energy: -347.972949
where:
bonds (distance) C4'-P energy: -73.540
bonds (distance) P-C4' energy: -61.221
flat angles C4'-P-C4' energy: -78.695
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -81.204
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: 10, replica: 1
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -964.532946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.532946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.858747 (E_RNA)
where:
Base-Base interactions energy: -627.408
where: short stacking energy: -269.306
Base-Backbone interact. energy: 0.166
local terms energy: -338.616353
where:
bonds (distance) C4'-P energy: -68.229
bonds (distance) P-C4' energy: -63.906
flat angles C4'-P-C4' energy: -89.601
flat angles P-C4'-P energy: -58.520
tors. eta vs tors. theta energy: -58.361
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: 1, replica: 8
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1750.352821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.352821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1751.340149 (E_RNA)
where:
Base-Base interactions energy: -1221.014
where: short stacking energy: -517.432
Base-Backbone interact. energy: -0.074
local terms energy: -530.252366
where:
bonds (distance) C4'-P energy: -106.006
bonds (distance) P-C4' energy: -94.679
flat angles C4'-P-C4' energy: -107.138
flat angles P-C4'-P energy: -67.228
tors. eta vs tors. theta energy: -155.201
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: 2, replica: 10
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1588.779932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.779932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.115421 (E_RNA)
where:
Base-Base interactions energy: -1043.978
where: short stacking energy: -471.425
Base-Backbone interact. energy: -1.554
local terms energy: -543.583086
where:
bonds (distance) C4'-P energy: -104.549
bonds (distance) P-C4' energy: -97.150
flat angles C4'-P-C4' energy: -113.338
flat angles P-C4'-P energy: -81.594
tors. eta vs tors. theta energy: -146.952
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: 3, replica: 9
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1595.749293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.749293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.287204 (E_RNA)
where:
Base-Base interactions energy: -1080.218
where: short stacking energy: -488.110
Base-Backbone interact. energy: -1.066
local terms energy: -516.003723
where:
bonds (distance) C4'-P energy: -95.410
bonds (distance) P-C4' energy: -103.323
flat angles C4'-P-C4' energy: -104.437
flat angles P-C4'-P energy: -69.162
tors. eta vs tors. theta energy: -143.672
Dist. restrs. and SS energy: 1.538 (S_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: 241
Temperature: 1.050000
Total energy: -1397.857836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.857836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.715473 (E_RNA)
where:
Base-Base interactions energy: -942.960
where: short stacking energy: -394.599
Base-Backbone interact. energy: -0.699
local terms energy: -455.056157
where:
bonds (distance) C4'-P energy: -88.037
bonds (distance) P-C4' energy: -88.366
flat angles C4'-P-C4' energy: -95.000
flat angles P-C4'-P energy: -62.723
tors. eta vs tors. theta energy: -120.931
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: 5, replica: 3
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1385.516981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.516981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.215511 (E_RNA)
where:
Base-Base interactions energy: -921.697
where: short stacking energy: -396.885
Base-Backbone interact. energy: -2.156
local terms energy: -462.362772
where:
bonds (distance) C4'-P energy: -82.663
bonds (distance) P-C4' energy: -88.830
flat angles C4'-P-C4' energy: -100.642
flat angles P-C4'-P energy: -71.959
tors. eta vs tors. theta energy: -118.270
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: 6, replica: 4
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -1286.839161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.839161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.486989 (E_RNA)
where:
Base-Base interactions energy: -866.651
where: short stacking energy: -396.119
Base-Backbone interact. energy: 0.109
local terms energy: -421.944931
where:
bonds (distance) C4'-P energy: -95.281
bonds (distance) P-C4' energy: -80.926
flat angles C4'-P-C4' energy: -83.197
flat angles P-C4'-P energy: -50.837
tors. eta vs tors. theta energy: -111.704
Dist. restrs. and SS energy: 1.648 (S_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: 241
Temperature: 1.200000
Total energy: -1247.310093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.310093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.972117 (E_RNA)
where:
Base-Base interactions energy: -817.843
where: short stacking energy: -373.371
Base-Backbone interact. energy: -0.302
local terms energy: -430.827183
where:
bonds (distance) C4'-P energy: -89.531
bonds (distance) P-C4' energy: -96.030
flat angles C4'-P-C4' energy: -88.122
flat angles P-C4'-P energy: -57.785
tors. eta vs tors. theta energy: -99.359
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: 5
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -1185.395844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.395844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.039227 (E_RNA)
where:
Base-Base interactions energy: -795.252
where: short stacking energy: -348.126
Base-Backbone interact. energy: -0.270
local terms energy: -394.517814
where:
bonds (distance) C4'-P energy: -95.357
bonds (distance) P-C4' energy: -79.924
flat angles C4'-P-C4' energy: -81.612
flat angles P-C4'-P energy: -49.451
tors. eta vs tors. theta energy: -88.174
Dist. restrs. and SS energy: 4.643 (S_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: 241
Temperature: 1.300000
Total energy: -1096.389463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.389463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.566365 (E_RNA)
where:
Base-Base interactions energy: -706.192
where: short stacking energy: -295.100
Base-Backbone interact. energy: -2.002
local terms energy: -390.372448
where:
bonds (distance) C4'-P energy: -88.969
bonds (distance) P-C4' energy: -77.181
flat angles C4'-P-C4' energy: -89.649
flat angles P-C4'-P energy: -55.137
tors. eta vs tors. theta energy: -79.437
Dist. restrs. and SS energy: 2.177 (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: 1
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -979.305927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.305927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.103136 (E_RNA)
where:
Base-Base interactions energy: -649.908
where: short stacking energy: -272.762
Base-Backbone interact. energy: 1.297
local terms energy: -331.492019
where:
bonds (distance) C4'-P energy: -78.306
bonds (distance) P-C4' energy: -79.783
flat angles C4'-P-C4' energy: -75.481
flat angles P-C4'-P energy: -45.916
tors. eta vs tors. theta energy: -52.006
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: 1, replica: 8
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1726.580351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.580351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.589459 (E_RNA)
where:
Base-Base interactions energy: -1218.015
where: short stacking energy: -506.186
Base-Backbone interact. energy: -0.677
local terms energy: -509.897115
where:
bonds (distance) C4'-P energy: -78.920
bonds (distance) P-C4' energy: -91.692
flat angles C4'-P-C4' energy: -107.510
flat angles P-C4'-P energy: -76.373
tors. eta vs tors. theta energy: -155.402
Dist. restrs. and SS energy: 2.009 (S_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: 242
Temperature: 0.950000
Total energy: -1615.387730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.387730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.345837 (E_RNA)
where:
Base-Base interactions energy: -1108.115
where: short stacking energy: -476.858
Base-Backbone interact. energy: 0.979
local terms energy: -510.210244
where:
bonds (distance) C4'-P energy: -89.747
bonds (distance) P-C4' energy: -94.154
flat angles C4'-P-C4' energy: -106.809
flat angles P-C4'-P energy: -73.376
tors. eta vs tors. theta energy: -146.124
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: 3, replica: 9
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1596.774710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.774710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.101848 (E_RNA)
where:
Base-Base interactions energy: -1099.916
where: short stacking energy: -489.919
Base-Backbone interact. energy: -0.502
local terms energy: -497.683810
where:
bonds (distance) C4'-P energy: -77.136
bonds (distance) P-C4' energy: -91.835
flat angles C4'-P-C4' energy: -103.116
flat angles P-C4'-P energy: -74.334
tors. eta vs tors. theta energy: -151.263
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: 4, replica: 6
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1420.883094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.883094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.403697 (E_RNA)
where:
Base-Base interactions energy: -960.923
where: short stacking energy: -421.885
Base-Backbone interact. energy: 0.005
local terms energy: -460.485519
where:
bonds (distance) C4'-P energy: -78.091
bonds (distance) P-C4' energy: -100.278
flat angles C4'-P-C4' energy: -98.545
flat angles P-C4'-P energy: -64.026
tors. eta vs tors. theta energy: -119.545
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: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1390.906527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.906527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.118403 (E_RNA)
where:
Base-Base interactions energy: -913.321
where: short stacking energy: -415.060
Base-Backbone interact. energy: -0.615
local terms energy: -478.182226
where:
bonds (distance) C4'-P energy: -84.579
bonds (distance) P-C4' energy: -93.968
flat angles C4'-P-C4' energy: -98.501
flat angles P-C4'-P energy: -62.387
tors. eta vs tors. theta energy: -138.748
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: 6, replica: 4
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -1294.370822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.370822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.485662 (E_RNA)
where:
Base-Base interactions energy: -866.343
where: short stacking energy: -368.365
Base-Backbone interact. energy: 0.050
local terms energy: -429.192527
where:
bonds (distance) C4'-P energy: -74.183
bonds (distance) P-C4' energy: -69.634
flat angles C4'-P-C4' energy: -104.473
flat angles P-C4'-P energy: -63.220
tors. eta vs tors. theta energy: -117.683
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: 7, replica: 2
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -1252.352539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.352539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.253950 (E_RNA)
where:
Base-Base interactions energy: -847.925
where: short stacking energy: -366.199
Base-Backbone interact. energy: -0.804
local terms energy: -405.524891
where:
bonds (distance) C4'-P energy: -83.946
bonds (distance) P-C4' energy: -84.441
flat angles C4'-P-C4' energy: -93.945
flat angles P-C4'-P energy: -61.072
tors. eta vs tors. theta energy: -82.122
Dist. restrs. and SS energy: 1.901 (S_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: 242
Temperature: 1.250000
Total energy: -1173.724222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.724222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.780374 (E_RNA)
where:
Base-Base interactions energy: -789.175
where: short stacking energy: -346.267
Base-Backbone interact. energy: 0.816
local terms energy: -386.421939
where:
bonds (distance) C4'-P energy: -75.289
bonds (distance) P-C4' energy: -83.462
flat angles C4'-P-C4' energy: -85.093
flat angles P-C4'-P energy: -50.971
tors. eta vs tors. theta energy: -91.607
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: 9, replica: 7
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -1077.911142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.911142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.330353 (E_RNA)
where:
Base-Base interactions energy: -706.636
where: short stacking energy: -316.876
Base-Backbone interact. energy: -2.055
local terms energy: -370.639340
where:
bonds (distance) C4'-P energy: -79.811
bonds (distance) P-C4' energy: -80.154
flat angles C4'-P-C4' energy: -91.605
flat angles P-C4'-P energy: -37.211
tors. eta vs tors. theta energy: -81.859
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: 10, replica: 1
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -1046.229135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.229135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.304298 (E_RNA)
where:
Base-Base interactions energy: -710.755
where: short stacking energy: -312.228
Base-Backbone interact. energy: 4.230
local terms energy: -340.779718
where:
bonds (distance) C4'-P energy: -61.589
bonds (distance) P-C4' energy: -66.917
flat angles C4'-P-C4' energy: -90.798
flat angles P-C4'-P energy: -45.452
tors. eta vs tors. theta energy: -76.023
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: 1, replica: 8
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1737.900695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.900695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.059004 (E_RNA)
where:
Base-Base interactions energy: -1194.413
where: short stacking energy: -519.855
Base-Backbone interact. energy: -1.222
local terms energy: -543.423999
where:
bonds (distance) C4'-P energy: -89.881
bonds (distance) P-C4' energy: -108.025
flat angles C4'-P-C4' energy: -104.912
flat angles P-C4'-P energy: -76.075
tors. eta vs tors. theta energy: -164.531
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: 2, replica: 10
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1629.634322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.634322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.632263 (E_RNA)
where:
Base-Base interactions energy: -1112.452
where: short stacking energy: -482.262
Base-Backbone interact. energy: -1.592
local terms energy: -516.588361
where:
bonds (distance) C4'-P energy: -100.329
bonds (distance) P-C4' energy: -90.728
flat angles C4'-P-C4' energy: -107.990
flat angles P-C4'-P energy: -74.833
tors. eta vs tors. theta energy: -142.708
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: 3, replica: 9
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1588.774529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.774529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.938733 (E_RNA)
where:
Base-Base interactions energy: -1106.755
where: short stacking energy: -467.403
Base-Backbone interact. energy: -0.492
local terms energy: -482.692526
where:
bonds (distance) C4'-P energy: -98.856
bonds (distance) P-C4' energy: -74.380
flat angles C4'-P-C4' energy: -107.543
flat angles P-C4'-P energy: -64.354
tors. eta vs tors. theta energy: -137.560
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: 6
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1400.091599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.091599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.921738 (E_RNA)
where:
Base-Base interactions energy: -942.578
where: short stacking energy: -407.826
Base-Backbone interact. energy: -1.349
local terms energy: -456.994390
where:
bonds (distance) C4'-P energy: -78.460
bonds (distance) P-C4' energy: -90.562
flat angles C4'-P-C4' energy: -102.989
flat angles P-C4'-P energy: -67.901
tors. eta vs tors. theta energy: -117.082
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: 5, replica: 3
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1347.541565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.541565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.335219 (E_RNA)
where:
Base-Base interactions energy: -895.710
where: short stacking energy: -380.701
Base-Backbone interact. energy: -1.272
local terms energy: -451.353534
where:
bonds (distance) C4'-P energy: -86.866
bonds (distance) P-C4' energy: -84.234
flat angles C4'-P-C4' energy: -104.720
flat angles P-C4'-P energy: -64.091
tors. eta vs tors. theta energy: -111.442
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: 6, replica: 4
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1281.057586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.057586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.642715 (E_RNA)
where:
Base-Base interactions energy: -854.510
where: short stacking energy: -357.547
Base-Backbone interact. energy: -0.399
local terms energy: -426.734242
where:
bonds (distance) C4'-P energy: -84.191
bonds (distance) P-C4' energy: -79.904
flat angles C4'-P-C4' energy: -100.964
flat angles P-C4'-P energy: -57.685
tors. eta vs tors. theta energy: -103.991
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: 7, replica: 2
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -1245.241729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.241729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.390389 (E_RNA)
where:
Base-Base interactions energy: -812.161
where: short stacking energy: -336.479
Base-Backbone interact. energy: -1.304
local terms energy: -433.924954
where:
bonds (distance) C4'-P energy: -88.855
bonds (distance) P-C4' energy: -87.890
flat angles C4'-P-C4' energy: -92.769
flat angles P-C4'-P energy: -62.441
tors. eta vs tors. theta energy: -101.970
Dist. restrs. and SS energy: 2.149 (S_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: 243
Temperature: 1.250000
Total energy: -1188.863205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.863205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.270864 (E_RNA)
where:
Base-Base interactions energy: -801.771
where: short stacking energy: -351.423
Base-Backbone interact. energy: -3.979
local terms energy: -384.521512
where:
bonds (distance) C4'-P energy: -76.888
bonds (distance) P-C4' energy: -77.718
flat angles C4'-P-C4' energy: -86.980
flat angles P-C4'-P energy: -44.752
tors. eta vs tors. theta energy: -98.184
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: 243
Temperature: 1.300000
Total energy: -1078.752313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.752313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.170153 (E_RNA)
where:
Base-Base interactions energy: -699.900
where: short stacking energy: -301.986
Base-Backbone interact. energy: 0.063
local terms energy: -381.333092
where:
bonds (distance) C4'-P energy: -89.498
bonds (distance) P-C4' energy: -87.390
flat angles C4'-P-C4' energy: -81.066
flat angles P-C4'-P energy: -35.592
tors. eta vs tors. theta energy: -87.786
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: 10, replica: 1
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -1006.960618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.960618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.513069 (E_RNA)
where:
Base-Base interactions energy: -668.803
where: short stacking energy: -274.967
Base-Backbone interact. energy: 0.125
local terms energy: -345.834512
where:
bonds (distance) C4'-P energy: -79.481
bonds (distance) P-C4' energy: -81.155
flat angles C4'-P-C4' energy: -67.610
flat angles P-C4'-P energy: -54.994
tors. eta vs tors. theta energy: -62.593
Dist. restrs. and SS energy: 7.552 (S_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: 244
Temperature: 0.900000
Total energy: -1751.108534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.108534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.247476 (E_RNA)
where:
Base-Base interactions energy: -1218.747
where: short stacking energy: -535.369
Base-Backbone interact. energy: -1.137
local terms energy: -532.363804
where:
bonds (distance) C4'-P energy: -98.662
bonds (distance) P-C4' energy: -97.750
flat angles C4'-P-C4' energy: -118.250
flat angles P-C4'-P energy: -61.764
tors. eta vs tors. theta energy: -155.938
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: 2, replica: 10
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1606.491580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.491580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.334786 (E_RNA)
where:
Base-Base interactions energy: -1097.979
where: short stacking energy: -486.180
Base-Backbone interact. energy: -1.309
local terms energy: -510.047441
where:
bonds (distance) C4'-P energy: -89.437
bonds (distance) P-C4' energy: -98.620
flat angles C4'-P-C4' energy: -100.840
flat angles P-C4'-P energy: -69.914
tors. eta vs tors. theta energy: -151.237
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: 3, replica: 9
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1588.347835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.347835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.757546 (E_RNA)
where:
Base-Base interactions energy: -1102.866
where: short stacking energy: -457.249
Base-Backbone interact. energy: -1.081
local terms energy: -485.810447
where:
bonds (distance) C4'-P energy: -70.215
bonds (distance) P-C4' energy: -92.101
flat angles C4'-P-C4' energy: -109.279
flat angles P-C4'-P energy: -70.747
tors. eta vs tors. theta energy: -143.468
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: 4, replica: 6
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1434.259446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.259446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.345342 (E_RNA)
where:
Base-Base interactions energy: -950.871
where: short stacking energy: -426.174
Base-Backbone interact. energy: -1.846
local terms energy: -482.628237
where:
bonds (distance) C4'-P energy: -88.866
bonds (distance) P-C4' energy: -88.623
flat angles C4'-P-C4' energy: -111.696
flat angles P-C4'-P energy: -66.410
tors. eta vs tors. theta energy: -127.034
Dist. restrs. and SS energy: 1.086 (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: 3
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1363.180025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.180025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.375526 (E_RNA)
where:
Base-Base interactions energy: -918.725
where: short stacking energy: -412.419
Base-Backbone interact. energy: -0.750
local terms energy: -445.900222
where:
bonds (distance) C4'-P energy: -80.732
bonds (distance) P-C4' energy: -84.953
flat angles C4'-P-C4' energy: -98.957
flat angles P-C4'-P energy: -60.700
tors. eta vs tors. theta energy: -120.558
Dist. restrs. and SS energy: 2.196 (S_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: 244
Temperature: 1.150000
Total energy: -1300.479331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.479331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.486118 (E_RNA)
where:
Base-Base interactions energy: -859.839
where: short stacking energy: -375.812
Base-Backbone interact. energy: 0.562
local terms energy: -442.208458
where:
bonds (distance) C4'-P energy: -88.834
bonds (distance) P-C4' energy: -87.668
flat angles C4'-P-C4' energy: -99.065
flat angles P-C4'-P energy: -61.157
tors. eta vs tors. theta energy: -105.485
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: 7, replica: 2
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -1260.400725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.400725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.021025 (E_RNA)
where:
Base-Base interactions energy: -823.065
where: short stacking energy: -362.723
Base-Backbone interact. energy: 0.961
local terms energy: -439.917314
where:
bonds (distance) C4'-P energy: -87.301
bonds (distance) P-C4' energy: -96.152
flat angles C4'-P-C4' energy: -88.855
flat angles P-C4'-P energy: -58.216
tors. eta vs tors. theta energy: -109.393
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: 8, replica: 5
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -1216.443748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.443748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.027457 (E_RNA)
where:
Base-Base interactions energy: -817.899
where: short stacking energy: -353.163
Base-Backbone interact. energy: 2.831
local terms energy: -401.958947
where:
bonds (distance) C4'-P energy: -84.378
bonds (distance) P-C4' energy: -78.930
flat angles C4'-P-C4' energy: -92.024
flat angles P-C4'-P energy: -56.422
tors. eta vs tors. theta energy: -90.204
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: 7
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -1093.723158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.723158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.110558 (E_RNA)
where:
Base-Base interactions energy: -711.499
where: short stacking energy: -311.575
Base-Backbone interact. energy: 0.622
local terms energy: -384.234054
where:
bonds (distance) C4'-P energy: -84.540
bonds (distance) P-C4' energy: -82.280
flat angles C4'-P-C4' energy: -81.821
flat angles P-C4'-P energy: -56.252
tors. eta vs tors. theta energy: -79.341
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: 10, replica: 1
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -1030.359446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.359446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.499197 (E_RNA)
where:
Base-Base interactions energy: -689.539
where: short stacking energy: -298.988
Base-Backbone interact. energy: -1.686
local terms energy: -341.274701
where:
bonds (distance) C4'-P energy: -66.080
bonds (distance) P-C4' energy: -79.194
flat angles C4'-P-C4' energy: -66.294
flat angles P-C4'-P energy: -55.965
tors. eta vs tors. theta energy: -73.742
Dist. restrs. and SS energy: 2.140 (S_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: 245
Temperature: 0.900000
Total energy: -1741.913428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.913428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.236077 (E_RNA)
where:
Base-Base interactions energy: -1207.584
where: short stacking energy: -520.734
Base-Backbone interact. energy: -3.250
local terms energy: -532.402724
where:
bonds (distance) C4'-P energy: -90.952
bonds (distance) P-C4' energy: -91.874
flat angles C4'-P-C4' energy: -114.292
flat angles P-C4'-P energy: -68.078
tors. eta vs tors. theta energy: -167.207
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: 2, replica: 9
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1666.493883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.493883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.165775 (E_RNA)
where:
Base-Base interactions energy: -1124.366
where: short stacking energy: -487.631
Base-Backbone interact. energy: -0.673
local terms energy: -542.126698
where:
bonds (distance) C4'-P energy: -95.169
bonds (distance) P-C4' energy: -104.853
flat angles C4'-P-C4' energy: -108.646
flat angles P-C4'-P energy: -76.062
tors. eta vs tors. theta energy: -157.397
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: 10
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1605.920314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.920314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.004335 (E_RNA)
where:
Base-Base interactions energy: -1094.243
where: short stacking energy: -474.941
Base-Backbone interact. energy: -0.975
local terms energy: -511.786106
where:
bonds (distance) C4'-P energy: -82.201
bonds (distance) P-C4' energy: -90.109
flat angles C4'-P-C4' energy: -114.815
flat angles P-C4'-P energy: -75.996
tors. eta vs tors. theta energy: -148.665
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: 4, replica: 6
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1423.587870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.587870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.242829 (E_RNA)
where:
Base-Base interactions energy: -959.139
where: short stacking energy: -441.524
Base-Backbone interact. energy: -0.130
local terms energy: -465.974290
where:
bonds (distance) C4'-P energy: -76.951
bonds (distance) P-C4' energy: -84.419
flat angles C4'-P-C4' energy: -110.090
flat angles P-C4'-P energy: -59.577
tors. eta vs tors. theta energy: -134.936
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: 5, replica: 3
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1399.336648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.336648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.521407 (E_RNA)
where:
Base-Base interactions energy: -925.623
where: short stacking energy: -405.759
Base-Backbone interact. energy: -0.412
local terms energy: -474.485885
where:
bonds (distance) C4'-P energy: -83.918
bonds (distance) P-C4' energy: -91.619
flat angles C4'-P-C4' energy: -99.619
flat angles P-C4'-P energy: -71.322
tors. eta vs tors. theta energy: -128.008
Dist. restrs. and SS energy: 1.185 (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: 2
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -1269.460670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.460670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.046747 (E_RNA)
where:
Base-Base interactions energy: -838.676
where: short stacking energy: -349.598
Base-Backbone interact. energy: -2.131
local terms energy: -430.239712
where:
bonds (distance) C4'-P energy: -81.303
bonds (distance) P-C4' energy: -83.564
flat angles C4'-P-C4' energy: -101.057
flat angles P-C4'-P energy: -59.873
tors. eta vs tors. theta energy: -104.442
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: 4
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -1228.300338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.300338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.781866 (E_RNA)
where:
Base-Base interactions energy: -837.211
where: short stacking energy: -361.226
Base-Backbone interact. energy: -0.656
local terms energy: -391.914173
where:
bonds (distance) C4'-P energy: -68.485
bonds (distance) P-C4' energy: -76.354
flat angles C4'-P-C4' energy: -78.889
flat angles P-C4'-P energy: -68.165
tors. eta vs tors. theta energy: -100.021
Dist. restrs. and SS energy: 1.482 (S_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: 245
Temperature: 1.250000
Total energy: -1198.186756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.186756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.381554 (E_RNA)
where:
Base-Base interactions energy: -779.786
where: short stacking energy: -328.269
Base-Backbone interact. energy: -1.820
local terms energy: -418.776164
where:
bonds (distance) C4'-P energy: -82.854
bonds (distance) P-C4' energy: -87.988
flat angles C4'-P-C4' energy: -91.801
flat angles P-C4'-P energy: -64.061
tors. eta vs tors. theta energy: -92.072
Dist. restrs. and SS energy: 2.195 (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: 7
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -1073.815948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.815948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.914408 (E_RNA)
where:
Base-Base interactions energy: -706.567
where: short stacking energy: -306.719
Base-Backbone interact. energy: 1.191
local terms energy: -369.538209
where:
bonds (distance) C4'-P energy: -82.778
bonds (distance) P-C4' energy: -80.004
flat angles C4'-P-C4' energy: -76.738
flat angles P-C4'-P energy: -53.352
tors. eta vs tors. theta energy: -76.666
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: 10, replica: 1
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -1058.299291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.299291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.704589 (E_RNA)
where:
Base-Base interactions energy: -674.606
where: short stacking energy: -292.021
Base-Backbone interact. energy: -0.597
local terms energy: -385.501060
where:
bonds (distance) C4'-P energy: -71.566
bonds (distance) P-C4' energy: -87.779
flat angles C4'-P-C4' energy: -81.510
flat angles P-C4'-P energy: -59.957
tors. eta vs tors. theta energy: -84.690
Dist. restrs. and SS energy: 2.405 (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: 8
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1749.388213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.388213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1750.295692 (E_RNA)
where:
Base-Base interactions energy: -1212.894
where: short stacking energy: -520.624
Base-Backbone interact. energy: -3.482
local terms energy: -533.919858
where:
bonds (distance) C4'-P energy: -84.405
bonds (distance) P-C4' energy: -101.848
flat angles C4'-P-C4' energy: -115.957
flat angles P-C4'-P energy: -74.692
tors. eta vs tors. theta energy: -157.018
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: 2, replica: 9
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1663.084030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.084030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.749536 (E_RNA)
where:
Base-Base interactions energy: -1134.659
where: short stacking energy: -489.600
Base-Backbone interact. energy: -1.029
local terms energy: -528.061725
where:
bonds (distance) C4'-P energy: -99.361
bonds (distance) P-C4' energy: -91.262
flat angles C4'-P-C4' energy: -111.843
flat angles P-C4'-P energy: -68.878
tors. eta vs tors. theta energy: -156.717
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: 3, replica: 10
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1634.899357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.899357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.799460 (E_RNA)
where:
Base-Base interactions energy: -1111.182
where: short stacking energy: -490.537
Base-Backbone interact. energy: 3.805
local terms energy: -528.422231
where:
bonds (distance) C4'-P energy: -85.213
bonds (distance) P-C4' energy: -93.696
flat angles C4'-P-C4' energy: -113.921
flat angles P-C4'-P energy: -74.074
tors. eta vs tors. theta energy: -161.517
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: 4, replica: 6
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1400.632297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.632297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.360732 (E_RNA)
where:
Base-Base interactions energy: -943.944
where: short stacking energy: -422.468
Base-Backbone interact. energy: -1.181
local terms energy: -456.235626
where:
bonds (distance) C4'-P energy: -81.911
bonds (distance) P-C4' energy: -92.379
flat angles C4'-P-C4' energy: -93.072
flat angles P-C4'-P energy: -67.166
tors. eta vs tors. theta energy: -121.707
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: 5, replica: 3
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1409.224031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.125976 (E_RNA)
where:
Base-Base interactions energy: -946.663
where: short stacking energy: -430.735
Base-Backbone interact. energy: -0.820
local terms energy: -462.642611
where:
bonds (distance) C4'-P energy: -88.449
bonds (distance) P-C4' energy: -86.906
flat angles C4'-P-C4' energy: -102.896
flat angles P-C4'-P energy: -62.051
tors. eta vs tors. theta energy: -122.340
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: 6, replica: 2
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -1293.728669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.728669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.451806 (E_RNA)
where:
Base-Base interactions energy: -860.581
where: short stacking energy: -368.616
Base-Backbone interact. energy: -0.330
local terms energy: -434.541042
where:
bonds (distance) C4'-P energy: -85.625
bonds (distance) P-C4' energy: -82.699
flat angles C4'-P-C4' energy: -100.286
flat angles P-C4'-P energy: -68.831
tors. eta vs tors. theta energy: -97.101
Dist. restrs. and SS energy: 1.723 (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: 4
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -1261.568429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.568429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.710224 (E_RNA)
where:
Base-Base interactions energy: -826.812
where: short stacking energy: -369.021
Base-Backbone interact. energy: 0.137
local terms energy: -436.035903
where:
bonds (distance) C4'-P energy: -72.592
bonds (distance) P-C4' energy: -91.225
flat angles C4'-P-C4' energy: -98.687
flat angles P-C4'-P energy: -62.438
tors. eta vs tors. theta energy: -111.095
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: 8, replica: 5
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -1173.347390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.347390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.609020 (E_RNA)
where:
Base-Base interactions energy: -787.310
where: short stacking energy: -348.995
Base-Backbone interact. energy: -2.567
local terms energy: -385.732492
where:
bonds (distance) C4'-P energy: -78.070
bonds (distance) P-C4' energy: -77.949
flat angles C4'-P-C4' energy: -93.031
flat angles P-C4'-P energy: -52.217
tors. eta vs tors. theta energy: -84.465
Dist. restrs. and SS energy: 2.262 (S_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: -1092.189784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.189784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.996494 (E_RNA)
where:
Base-Base interactions energy: -724.754
where: short stacking energy: -303.291
Base-Backbone interact. energy: -1.928
local terms energy: -366.314997
where:
bonds (distance) C4'-P energy: -78.077
bonds (distance) P-C4' energy: -99.855
flat angles C4'-P-C4' energy: -61.247
flat angles P-C4'-P energy: -47.686
tors. eta vs tors. theta energy: -79.449
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: 7
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -1055.157547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.157547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.284058 (E_RNA)
where:
Base-Base interactions energy: -692.557
where: short stacking energy: -291.078
Base-Backbone interact. energy: 0.258
local terms energy: -365.985400
where:
bonds (distance) C4'-P energy: -73.368
bonds (distance) P-C4' energy: -89.826
flat angles C4'-P-C4' energy: -86.467
flat angles P-C4'-P energy: -47.659
tors. eta vs tors. theta energy: -68.665
Dist. restrs. and SS energy: 3.127 (S_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: 247
Temperature: 0.900000
Total energy: -1746.365789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.365789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.025012 (E_RNA)
where:
Base-Base interactions energy: -1179.192
where: short stacking energy: -523.701
Base-Backbone interact. energy: -0.560
local terms energy: -567.273192
where:
bonds (distance) C4'-P energy: -104.664
bonds (distance) P-C4' energy: -108.226
flat angles C4'-P-C4' energy: -119.083
flat angles P-C4'-P energy: -71.666
tors. eta vs tors. theta energy: -163.634
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: 9
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1645.017413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.017413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.300363 (E_RNA)
where:
Base-Base interactions energy: -1129.803
where: short stacking energy: -503.751
Base-Backbone interact. energy: 0.857
local terms energy: -517.354053
where:
bonds (distance) C4'-P energy: -86.921
bonds (distance) P-C4' energy: -93.193
flat angles C4'-P-C4' energy: -113.463
flat angles P-C4'-P energy: -67.921
tors. eta vs tors. theta energy: -155.856
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: 3, replica: 10
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1600.959555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.959555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.562053 (E_RNA)
where:
Base-Base interactions energy: -1094.195
where: short stacking energy: -481.071
Base-Backbone interact. energy: -1.168
local terms energy: -506.199030
where:
bonds (distance) C4'-P energy: -99.911
bonds (distance) P-C4' energy: -77.817
flat angles C4'-P-C4' energy: -110.313
flat angles P-C4'-P energy: -67.920
tors. eta vs tors. theta energy: -150.238
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: 4, replica: 3
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1428.173019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.173019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.280260 (E_RNA)
where:
Base-Base interactions energy: -970.521
where: short stacking energy: -429.597
Base-Backbone interact. energy: -0.917
local terms energy: -457.841931
where:
bonds (distance) C4'-P energy: -86.519
bonds (distance) P-C4' energy: -82.585
flat angles C4'-P-C4' energy: -100.143
flat angles P-C4'-P energy: -66.518
tors. eta vs tors. theta energy: -122.078
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: 5, replica: 6
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1361.592743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.592743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.159023 (E_RNA)
where:
Base-Base interactions energy: -916.990
where: short stacking energy: -399.774
Base-Backbone interact. energy: -1.699
local terms energy: -444.470091
where:
bonds (distance) C4'-P energy: -79.495
bonds (distance) P-C4' energy: -74.946
flat angles C4'-P-C4' energy: -110.431
flat angles P-C4'-P energy: -68.237
tors. eta vs tors. theta energy: -111.361
Dist. restrs. and SS energy: 1.566 (S_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: 247
Temperature: 1.150000
Total energy: -1326.890873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.890873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.382567 (E_RNA)
where:
Base-Base interactions energy: -907.448
where: short stacking energy: -393.974
Base-Backbone interact. energy: -1.839
local terms energy: -419.095157
where:
bonds (distance) C4'-P energy: -92.330
bonds (distance) P-C4' energy: -80.428
flat angles C4'-P-C4' energy: -88.339
flat angles P-C4'-P energy: -52.321
tors. eta vs tors. theta energy: -105.677
Dist. restrs. and SS energy: 1.492 (S_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: 247
Temperature: 1.200000
Total energy: -1210.374264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.374264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.163513 (E_RNA)
where:
Base-Base interactions energy: -816.005
where: short stacking energy: -374.532
Base-Backbone interact. energy: -1.476
local terms energy: -396.682649
where:
bonds (distance) C4'-P energy: -76.548
bonds (distance) P-C4' energy: -67.440
flat angles C4'-P-C4' energy: -78.634
flat angles P-C4'-P energy: -58.950
tors. eta vs tors. theta energy: -115.110
Dist. restrs. and SS energy: 3.789 (S_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: 247
Temperature: 1.250000
Total energy: -1173.465778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.465778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.146296 (E_RNA)
where:
Base-Base interactions energy: -761.755
where: short stacking energy: -327.121
Base-Backbone interact. energy: -0.567
local terms energy: -413.824944
where:
bonds (distance) C4'-P energy: -99.623
bonds (distance) P-C4' energy: -76.627
flat angles C4'-P-C4' energy: -93.769
flat angles P-C4'-P energy: -56.759
tors. eta vs tors. theta energy: -87.048
Dist. restrs. and SS energy: 2.681 (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: 1
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -1088.714967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.714967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.988497 (E_RNA)
where:
Base-Base interactions energy: -719.245
where: short stacking energy: -299.029
Base-Backbone interact. energy: 0.920
local terms energy: -372.663448
where:
bonds (distance) C4'-P energy: -93.941
bonds (distance) P-C4' energy: -74.594
flat angles C4'-P-C4' energy: -80.317
flat angles P-C4'-P energy: -51.467
tors. eta vs tors. theta energy: -72.344
Dist. restrs. and SS energy: 2.274 (S_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: 247
Temperature: 1.350000
Total energy: -1055.763527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.763527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.066223 (E_RNA)
where:
Base-Base interactions energy: -698.954
where: short stacking energy: -302.608
Base-Backbone interact. energy: -2.697
local terms energy: -357.415342
where:
bonds (distance) C4'-P energy: -63.541
bonds (distance) P-C4' energy: -79.040
flat angles C4'-P-C4' energy: -83.917
flat angles P-C4'-P energy: -46.123
tors. eta vs tors. theta energy: -84.795
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: 8
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1759.127498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.127498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.752828 (E_RNA)
where:
Base-Base interactions energy: -1222.558
where: short stacking energy: -524.925
Base-Backbone interact. energy: -1.140
local terms energy: -537.054403
where:
bonds (distance) C4'-P energy: -96.682
bonds (distance) P-C4' energy: -111.032
flat angles C4'-P-C4' energy: -108.027
flat angles P-C4'-P energy: -59.427
tors. eta vs tors. theta energy: -161.887
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: 2, replica: 9
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1657.809348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.809348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.735850 (E_RNA)
where:
Base-Base interactions energy: -1137.569
where: short stacking energy: -482.865
Base-Backbone interact. energy: 1.376
local terms energy: -522.543217
where:
bonds (distance) C4'-P energy: -88.114
bonds (distance) P-C4' energy: -102.785
flat angles C4'-P-C4' energy: -106.198
flat angles P-C4'-P energy: -68.040
tors. eta vs tors. theta energy: -157.405
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: 3, replica: 10
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1591.129601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.129601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.709871 (E_RNA)
where:
Base-Base interactions energy: -1095.955
where: short stacking energy: -486.392
Base-Backbone interact. energy: -0.944
local terms energy: -494.811344
where:
bonds (distance) C4'-P energy: -88.891
bonds (distance) P-C4' energy: -85.248
flat angles C4'-P-C4' energy: -109.774
flat angles P-C4'-P energy: -60.170
tors. eta vs tors. theta energy: -150.728
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: 4, replica: 3
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1410.458358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.458358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.469409 (E_RNA)
where:
Base-Base interactions energy: -959.668
where: short stacking energy: -410.054
Base-Backbone interact. energy: -0.647
local terms energy: -451.153533
where:
bonds (distance) C4'-P energy: -78.041
bonds (distance) P-C4' energy: -87.461
flat angles C4'-P-C4' energy: -106.392
flat angles P-C4'-P energy: -61.424
tors. eta vs tors. theta energy: -117.836
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: 5, replica: 2
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1369.109384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.109384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.043406 (E_RNA)
where:
Base-Base interactions energy: -931.460
where: short stacking energy: -402.156
Base-Backbone interact. energy: -0.507
local terms energy: -438.075844
where:
bonds (distance) C4'-P energy: -80.653
bonds (distance) P-C4' energy: -75.323
flat angles C4'-P-C4' energy: -98.649
flat angles P-C4'-P energy: -56.019
tors. eta vs tors. theta energy: -127.432
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: 6, replica: 6
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -1321.818408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.818408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.564738 (E_RNA)
where:
Base-Base interactions energy: -880.605
where: short stacking energy: -375.671
Base-Backbone interact. energy: -0.815
local terms energy: -442.144789
where:
bonds (distance) C4'-P energy: -78.057
bonds (distance) P-C4' energy: -98.528
flat angles C4'-P-C4' energy: -93.579
flat angles P-C4'-P energy: -55.330
tors. eta vs tors. theta energy: -116.651
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: 7, replica: 4
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -1271.229129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.229129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.713157 (E_RNA)
where:
Base-Base interactions energy: -843.346
where: short stacking energy: -373.722
Base-Backbone interact. energy: -1.533
local terms energy: -427.833336
where:
bonds (distance) C4'-P energy: -83.583
bonds (distance) P-C4' energy: -101.616
flat angles C4'-P-C4' energy: -80.618
flat angles P-C4'-P energy: -51.669
tors. eta vs tors. theta energy: -110.348
Dist. restrs. and SS energy: 1.484 (S_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: 248
Temperature: 1.250000
Total energy: -1192.926690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.926690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.289496 (E_RNA)
where:
Base-Base interactions energy: -799.440
where: short stacking energy: -351.803
Base-Backbone interact. energy: 4.081
local terms energy: -399.930519
where:
bonds (distance) C4'-P energy: -75.056
bonds (distance) P-C4' energy: -74.786
flat angles C4'-P-C4' energy: -98.223
flat angles P-C4'-P energy: -54.864
tors. eta vs tors. theta energy: -97.001
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: 9, replica: 1
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -1085.604207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.604207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.767383 (E_RNA)
where:
Base-Base interactions energy: -707.346
where: short stacking energy: -303.674
Base-Backbone interact. energy: -0.084
local terms energy: -380.337308
where:
bonds (distance) C4'-P energy: -90.975
bonds (distance) P-C4' energy: -93.987
flat angles C4'-P-C4' energy: -77.594
flat angles P-C4'-P energy: -44.999
tors. eta vs tors. theta energy: -72.782
Dist. restrs. and SS energy: 2.163 (S_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: 248
Temperature: 1.350000
Total energy: -1047.264637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.264637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.200093 (E_RNA)
where:
Base-Base interactions energy: -694.461
where: short stacking energy: -284.362
Base-Backbone interact. energy: 3.009
local terms energy: -358.748097
where:
bonds (distance) C4'-P energy: -66.425
bonds (distance) P-C4' energy: -84.500
flat angles C4'-P-C4' energy: -87.539
flat angles P-C4'-P energy: -50.850
tors. eta vs tors. theta energy: -69.434
Dist. restrs. and SS energy: 2.935 (S_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: 249
Temperature: 0.900000
Total energy: -1772.485385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1772.485385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1773.248284 (E_RNA)
where:
Base-Base interactions energy: -1244.546
where: short stacking energy: -537.601
Base-Backbone interact. energy: -2.354
local terms energy: -526.347615
where:
bonds (distance) C4'-P energy: -76.748
bonds (distance) P-C4' energy: -107.275
flat angles C4'-P-C4' energy: -112.712
flat angles P-C4'-P energy: -71.865
tors. eta vs tors. theta energy: -157.749
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: 2, replica: 9
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1662.040907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.040907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.757338 (E_RNA)
where:
Base-Base interactions energy: -1144.318
where: short stacking energy: -496.333
Base-Backbone interact. energy: -2.455
local terms energy: -515.984056
where:
bonds (distance) C4'-P energy: -94.456
bonds (distance) P-C4' energy: -87.556
flat angles C4'-P-C4' energy: -112.220
flat angles P-C4'-P energy: -73.080
tors. eta vs tors. theta energy: -148.672
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: 3, replica: 10
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1631.668457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.668457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.772470 (E_RNA)
where:
Base-Base interactions energy: -1089.929
where: short stacking energy: -486.925
Base-Backbone interact. energy: -2.102
local terms energy: -540.741576
where:
bonds (distance) C4'-P energy: -107.445
bonds (distance) P-C4' energy: -94.159
flat angles C4'-P-C4' energy: -108.895
flat angles P-C4'-P energy: -75.438
tors. eta vs tors. theta energy: -154.804
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: 4, replica: 3
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1442.415390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.415390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.858568 (E_RNA)
where:
Base-Base interactions energy: -974.024
where: short stacking energy: -432.473
Base-Backbone interact. energy: 2.866
local terms energy: -472.700413
where:
bonds (distance) C4'-P energy: -88.931
bonds (distance) P-C4' energy: -95.520
flat angles C4'-P-C4' energy: -107.955
flat angles P-C4'-P energy: -62.055
tors. eta vs tors. theta energy: -118.239
Dist. restrs. and SS energy: 1.443 (S_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: 249
Temperature: 1.100000
Total energy: -1399.253179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.253179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.497093 (E_RNA)
where:
Base-Base interactions energy: -926.510
where: short stacking energy: -419.147
Base-Backbone interact. energy: 2.524
local terms energy: -476.511766
where:
bonds (distance) C4'-P energy: -91.679
bonds (distance) P-C4' energy: -94.779
flat angles C4'-P-C4' energy: -95.676
flat angles P-C4'-P energy: -65.457
tors. eta vs tors. theta energy: -128.921
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: 6, replica: 4
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -1281.419640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.419640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.440430 (E_RNA)
where:
Base-Base interactions energy: -854.477
where: short stacking energy: -360.746
Base-Backbone interact. energy: 1.994
local terms energy: -429.957733
where:
bonds (distance) C4'-P energy: -91.675
bonds (distance) P-C4' energy: -75.439
flat angles C4'-P-C4' energy: -99.704
flat angles P-C4'-P energy: -66.498
tors. eta vs tors. theta energy: -96.642
Dist. restrs. and SS energy: 1.021 (S_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: 249
Temperature: 1.200000
Total energy: -1235.237985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.237985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.993212 (E_RNA)
where:
Base-Base interactions energy: -830.431
where: short stacking energy: -346.967
Base-Backbone interact. energy: -1.120
local terms energy: -404.442704
where:
bonds (distance) C4'-P energy: -82.654
bonds (distance) P-C4' energy: -69.963
flat angles C4'-P-C4' energy: -101.409
flat angles P-C4'-P energy: -49.690
tors. eta vs tors. theta energy: -100.727
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: 8, replica: 5
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -1180.934623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.934623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.219899 (E_RNA)
where:
Base-Base interactions energy: -783.094
where: short stacking energy: -330.341
Base-Backbone interact. energy: -1.249
local terms energy: -397.876819
where:
bonds (distance) C4'-P energy: -92.568
bonds (distance) P-C4' energy: -85.674
flat angles C4'-P-C4' energy: -77.486
flat angles P-C4'-P energy: -56.015
tors. eta vs tors. theta energy: -86.133
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: 1
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -1071.329681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.329681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.963284 (E_RNA)
where:
Base-Base interactions energy: -685.310
where: short stacking energy: -309.796
Base-Backbone interact. energy: -1.228
local terms energy: -386.425308
where:
bonds (distance) C4'-P energy: -78.572
bonds (distance) P-C4' energy: -62.517
flat angles C4'-P-C4' energy: -104.225
flat angles P-C4'-P energy: -53.437
tors. eta vs tors. theta energy: -87.674
Dist. restrs. and SS energy: 1.634 (S_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: 249
Temperature: 1.350000
Total energy: -1008.455054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.455054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.544591 (E_RNA)
where:
Base-Base interactions energy: -675.109
where: short stacking energy: -277.206
Base-Backbone interact. energy: -1.818
local terms energy: -333.617189
where:
bonds (distance) C4'-P energy: -74.051
bonds (distance) P-C4' energy: -83.345
flat angles C4'-P-C4' energy: -70.589
flat angles P-C4'-P energy: -55.981
tors. eta vs tors. theta energy: -49.651
Dist. restrs. and SS energy: 2.090 (S_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: 250
Temperature: 0.900000
Total energy: -1770.114206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.114206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1770.680334 (E_RNA)
where:
Base-Base interactions energy: -1230.700
where: short stacking energy: -513.641
Base-Backbone interact. energy: -1.598
local terms energy: -538.382633
where:
bonds (distance) C4'-P energy: -94.440
bonds (distance) P-C4' energy: -91.002
flat angles C4'-P-C4' energy: -116.505
flat angles P-C4'-P energy: -75.222
tors. eta vs tors. theta energy: -161.214
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: 9
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1671.060494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.060494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.602657 (E_RNA)
where:
Base-Base interactions energy: -1135.009
where: short stacking energy: -495.113
Base-Backbone interact. energy: -1.539
local terms energy: -536.054530
where:
bonds (distance) C4'-P energy: -96.373
bonds (distance) P-C4' energy: -88.741
flat angles C4'-P-C4' energy: -117.780
flat angles P-C4'-P energy: -74.390
tors. eta vs tors. theta energy: -158.771
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: 3, replica: 10
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1593.521094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.521094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.647799 (E_RNA)
where:
Base-Base interactions energy: -1074.038
where: short stacking energy: -485.785
Base-Backbone interact. energy: 0.351
local terms energy: -520.960553
where:
bonds (distance) C4'-P energy: -93.876
bonds (distance) P-C4' energy: -92.546
flat angles C4'-P-C4' energy: -111.269
flat angles P-C4'-P energy: -72.578
tors. eta vs tors. theta energy: -150.691
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: 4, replica: 3
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1433.351414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.351414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.792776 (E_RNA)
where:
Base-Base interactions energy: -951.057
where: short stacking energy: -412.541
Base-Backbone interact. energy: -1.507
local terms energy: -482.228282
where:
bonds (distance) C4'-P energy: -93.195
bonds (distance) P-C4' energy: -88.061
flat angles C4'-P-C4' energy: -106.276
flat angles P-C4'-P energy: -70.134
tors. eta vs tors. theta energy: -124.562
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: 5, replica: 4
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1347.353763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.353763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.831782 (E_RNA)
where:
Base-Base interactions energy: -895.675
where: short stacking energy: -376.247
Base-Backbone interact. energy: -0.004
local terms energy: -453.153038
where:
bonds (distance) C4'-P energy: -83.396
bonds (distance) P-C4' energy: -84.088
flat angles C4'-P-C4' energy: -105.439
flat angles P-C4'-P energy: -70.168
tors. eta vs tors. theta energy: -110.062
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: 6, replica: 2
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -1355.117847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.117847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.285712 (E_RNA)
where:
Base-Base interactions energy: -903.788
where: short stacking energy: -387.898
Base-Backbone interact. energy: -2.681
local terms energy: -449.816356
where:
bonds (distance) C4'-P energy: -87.995
bonds (distance) P-C4' energy: -92.000
flat angles C4'-P-C4' energy: -92.165
flat angles P-C4'-P energy: -67.962
tors. eta vs tors. theta energy: -109.694
Dist. restrs. and SS energy: 1.168 (S_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: -1211.605045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.605045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.671524 (E_RNA)
where:
Base-Base interactions energy: -818.345
where: short stacking energy: -365.231
Base-Backbone interact. energy: 4.664
local terms energy: -401.990393
where:
bonds (distance) C4'-P energy: -84.341
bonds (distance) P-C4' energy: -78.529
flat angles C4'-P-C4' energy: -85.379
flat angles P-C4'-P energy: -64.863
tors. eta vs tors. theta energy: -88.878
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: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -1230.344410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.344410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.115265 (E_RNA)
where:
Base-Base interactions energy: -823.063
where: short stacking energy: -350.181
Base-Backbone interact. energy: 0.051
local terms energy: -409.103172
where:
bonds (distance) C4'-P energy: -59.604
bonds (distance) P-C4' energy: -76.950
flat angles C4'-P-C4' energy: -101.396
flat angles P-C4'-P energy: -63.357
tors. eta vs tors. theta energy: -107.796
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: 9, replica: 1
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -1123.227181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.227181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.635717 (E_RNA)
where:
Base-Base interactions energy: -744.194
where: short stacking energy: -320.131
Base-Backbone interact. energy: 0.762
local terms energy: -381.204122
where:
bonds (distance) C4'-P energy: -50.532
bonds (distance) P-C4' energy: -81.609
flat angles C4'-P-C4' energy: -97.231
flat angles P-C4'-P energy: -54.277
tors. eta vs tors. theta energy: -97.556
Dist. restrs. and SS energy: 1.409 (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: 7
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -985.652797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.652797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.015720 (E_RNA)
where:
Base-Base interactions energy: -645.055
where: short stacking energy: -284.499
Base-Backbone interact. energy: 1.310
local terms energy: -343.269991
where:
bonds (distance) C4'-P energy: -78.790
bonds (distance) P-C4' energy: -83.001
flat angles C4'-P-C4' energy: -71.986
flat angles P-C4'-P energy: -44.868
tors. eta vs tors. theta energy: -64.625
Dist. restrs. and SS energy: 1.363 (S_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: 251
Temperature: 0.900000
Total energy: -1759.176440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.176440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.568556 (E_RNA)
where:
Base-Base interactions energy: -1215.465
where: short stacking energy: -549.483
Base-Backbone interact. energy: -0.827
local terms energy: -544.277498
where:
bonds (distance) C4'-P energy: -88.858
bonds (distance) P-C4' energy: -105.120
flat angles C4'-P-C4' energy: -110.571
flat angles P-C4'-P energy: -65.685
tors. eta vs tors. theta energy: -174.043
Dist. restrs. and SS energy: 1.392 (S_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: 251
Temperature: 0.950000
Total energy: -1682.428493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.428493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.780434 (E_RNA)
where:
Base-Base interactions energy: -1144.695
where: short stacking energy: -505.542
Base-Backbone interact. energy: -1.235
local terms energy: -537.850608
where:
bonds (distance) C4'-P energy: -99.710
bonds (distance) P-C4' energy: -98.801
flat angles C4'-P-C4' energy: -111.863
flat angles P-C4'-P energy: -68.378
tors. eta vs tors. theta energy: -159.099
Dist. restrs. and SS energy: 1.352 (S_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: 251
Temperature: 1.000000
Total energy: -1601.322600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.322600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.935303 (E_RNA)
where:
Base-Base interactions energy: -1095.324
where: short stacking energy: -472.331
Base-Backbone interact. energy: -1.305
local terms energy: -506.306523
where:
bonds (distance) C4'-P energy: -88.274
bonds (distance) P-C4' energy: -89.238
flat angles C4'-P-C4' energy: -109.734
flat angles P-C4'-P energy: -69.732
tors. eta vs tors. theta energy: -149.329
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: 4, replica: 3
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1445.803954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.803954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.197558 (E_RNA)
where:
Base-Base interactions energy: -972.815
where: short stacking energy: -431.904
Base-Backbone interact. energy: -0.737
local terms energy: -473.645352
where:
bonds (distance) C4'-P energy: -97.932
bonds (distance) P-C4' energy: -86.524
flat angles C4'-P-C4' energy: -92.478
flat angles P-C4'-P energy: -58.551
tors. eta vs tors. theta energy: -138.160
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: 4
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1363.456955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.456955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.342976 (E_RNA)
where:
Base-Base interactions energy: -897.554
where: short stacking energy: -398.533
Base-Backbone interact. energy: 1.027
local terms energy: -468.816018
where:
bonds (distance) C4'-P energy: -93.427
bonds (distance) P-C4' energy: -91.612
flat angles C4'-P-C4' energy: -96.628
flat angles P-C4'-P energy: -65.130
tors. eta vs tors. theta energy: -122.019
Dist. restrs. and SS energy: 1.886 (S_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: 251
Temperature: 1.150000
Total energy: -1333.222610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.222610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.388159 (E_RNA)
where:
Base-Base interactions energy: -910.716
where: short stacking energy: -396.217
Base-Backbone interact. energy: 1.453
local terms energy: -425.125447
where:
bonds (distance) C4'-P energy: -84.338
bonds (distance) P-C4' energy: -83.420
flat angles C4'-P-C4' energy: -87.480
flat angles P-C4'-P energy: -62.919
tors. eta vs tors. theta energy: -106.968
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: 7, replica: 5
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -1211.923793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.923793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.919425 (E_RNA)
where:
Base-Base interactions energy: -808.279
where: short stacking energy: -324.834
Base-Backbone interact. energy: 1.798
local terms energy: -406.438387
where:
bonds (distance) C4'-P energy: -79.458
bonds (distance) P-C4' energy: -89.085
flat angles C4'-P-C4' energy: -88.962
flat angles P-C4'-P energy: -61.311
tors. eta vs tors. theta energy: -87.621
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: 8, replica: 6
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -1184.826253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.826253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.735354 (E_RNA)
where:
Base-Base interactions energy: -786.548
where: short stacking energy: -328.363
Base-Backbone interact. energy: 0.895
local terms energy: -400.082380
where:
bonds (distance) C4'-P energy: -87.142
bonds (distance) P-C4' energy: -85.408
flat angles C4'-P-C4' energy: -84.443
flat angles P-C4'-P energy: -42.524
tors. eta vs tors. theta energy: -100.566
Dist. restrs. and SS energy: 0.909 (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: 1
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -1074.934914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.934914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.234470 (E_RNA)
where:
Base-Base interactions energy: -725.876
where: short stacking energy: -307.277
Base-Backbone interact. energy: 0.371
local terms energy: -350.728960
where:
bonds (distance) C4'-P energy: -67.622
bonds (distance) P-C4' energy: -72.325
flat angles C4'-P-C4' energy: -89.604
flat angles P-C4'-P energy: -42.342
tors. eta vs tors. theta energy: -78.836
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: 10, replica: 7
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -1003.232926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.232926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.617743 (E_RNA)
where:
Base-Base interactions energy: -689.773
where: short stacking energy: -296.428
Base-Backbone interact. energy: -0.289
local terms energy: -314.555698
where:
bonds (distance) C4'-P energy: -62.895
bonds (distance) P-C4' energy: -65.547
flat angles C4'-P-C4' energy: -90.167
flat angles P-C4'-P energy: -37.334
tors. eta vs tors. theta energy: -58.613
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: 1, replica: 8
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1775.103561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.103561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.023078 (E_RNA)
where:
Base-Base interactions energy: -1237.855
where: short stacking energy: -520.223
Base-Backbone interact. energy: -1.194
local terms energy: -536.974118
where:
bonds (distance) C4'-P energy: -99.051
bonds (distance) P-C4' energy: -97.103
flat angles C4'-P-C4' energy: -111.396
flat angles P-C4'-P energy: -68.889
tors. eta vs tors. theta energy: -160.536
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: 2, replica: 9
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1632.942610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.942610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.709710 (E_RNA)
where:
Base-Base interactions energy: -1110.049
where: short stacking energy: -482.125
Base-Backbone interact. energy: -0.730
local terms energy: -522.930655
where:
bonds (distance) C4'-P energy: -99.906
bonds (distance) P-C4' energy: -96.098
flat angles C4'-P-C4' energy: -92.146
flat angles P-C4'-P energy: -80.148
tors. eta vs tors. theta energy: -154.633
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: 3, replica: 10
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1556.652934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.652934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.696011 (E_RNA)
where:
Base-Base interactions energy: -1076.415
where: short stacking energy: -476.568
Base-Backbone interact. energy: -2.703
local terms energy: -478.577726
where:
bonds (distance) C4'-P energy: -87.376
bonds (distance) P-C4' energy: -84.711
flat angles C4'-P-C4' energy: -98.533
flat angles P-C4'-P energy: -69.486
tors. eta vs tors. theta energy: -138.473
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: 4, replica: 3
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1493.156503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.156503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.032525 (E_RNA)
where:
Base-Base interactions energy: -1014.681
where: short stacking energy: -456.341
Base-Backbone interact. energy: 0.342
local terms energy: -479.694382
where:
bonds (distance) C4'-P energy: -80.011
bonds (distance) P-C4' energy: -86.222
flat angles C4'-P-C4' energy: -106.005
flat angles P-C4'-P energy: -72.395
tors. eta vs tors. theta energy: -135.061
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: 5, replica: 2
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1355.986358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.986358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.283126 (E_RNA)
where:
Base-Base interactions energy: -886.963
where: short stacking energy: -390.284
Base-Backbone interact. energy: -0.401
local terms energy: -468.919922
where:
bonds (distance) C4'-P energy: -94.770
bonds (distance) P-C4' energy: -91.262
flat angles C4'-P-C4' energy: -100.083
flat angles P-C4'-P energy: -61.826
tors. eta vs tors. theta energy: -120.979
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: 6, replica: 4
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -1344.115320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.115320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.697660 (E_RNA)
where:
Base-Base interactions energy: -916.262
where: short stacking energy: -389.066
Base-Backbone interact. energy: -2.435
local terms energy: -427.000796
where:
bonds (distance) C4'-P energy: -78.008
bonds (distance) P-C4' energy: -81.246
flat angles C4'-P-C4' energy: -106.629
flat angles P-C4'-P energy: -48.808
tors. eta vs tors. theta energy: -112.310
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: 7, replica: 5
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -1208.755869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.755869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.848663 (E_RNA)
where:
Base-Base interactions energy: -798.835
where: short stacking energy: -318.684
Base-Backbone interact. energy: -1.302
local terms energy: -409.712085
where:
bonds (distance) C4'-P energy: -85.519
bonds (distance) P-C4' energy: -85.517
flat angles C4'-P-C4' energy: -90.263
flat angles P-C4'-P energy: -62.239
tors. eta vs tors. theta energy: -86.175
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: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -1193.309570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.309570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.980957 (E_RNA)
where:
Base-Base interactions energy: -760.751
where: short stacking energy: -332.061
Base-Backbone interact. energy: 1.229
local terms energy: -436.458691
where:
bonds (distance) C4'-P energy: -84.132
bonds (distance) P-C4' energy: -108.849
flat angles C4'-P-C4' energy: -91.452
flat angles P-C4'-P energy: -61.533
tors. eta vs tors. theta energy: -90.493
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: 9, replica: 1
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -1122.103970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.103970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.890659 (E_RNA)
where:
Base-Base interactions energy: -739.407
where: short stacking energy: -311.475
Base-Backbone interact. energy: -0.535
local terms energy: -383.948419
where:
bonds (distance) C4'-P energy: -68.293
bonds (distance) P-C4' energy: -86.490
flat angles C4'-P-C4' energy: -85.590
flat angles P-C4'-P energy: -55.665
tors. eta vs tors. theta energy: -87.910
Dist. restrs. and SS energy: 1.787 (S_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: 252
Temperature: 1.350000
Total energy: -1022.883195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.883195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.610567 (E_RNA)
where:
Base-Base interactions energy: -651.560
where: short stacking energy: -276.859
Base-Backbone interact. energy: -1.661
local terms energy: -371.390055
where:
bonds (distance) C4'-P energy: -78.271
bonds (distance) P-C4' energy: -82.473
flat angles C4'-P-C4' energy: -88.496
flat angles P-C4'-P energy: -50.391
tors. eta vs tors. theta energy: -71.759
Dist. restrs. and SS energy: 1.727 (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: 8
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1761.895932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.895932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.129686 (E_RNA)
where:
Base-Base interactions energy: -1207.510
where: short stacking energy: -504.071
Base-Backbone interact. energy: -3.349
local terms energy: -553.270207
where:
bonds (distance) C4'-P energy: -95.077
bonds (distance) P-C4' energy: -104.139
flat angles C4'-P-C4' energy: -114.591
flat angles P-C4'-P energy: -79.979
tors. eta vs tors. theta energy: -159.485
Dist. restrs. and SS energy: 2.234 (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: 9
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1639.951585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.951585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.939623 (E_RNA)
where:
Base-Base interactions energy: -1121.023
where: short stacking energy: -486.867
Base-Backbone interact. energy: -0.420
local terms energy: -520.496788
where:
bonds (distance) C4'-P energy: -95.327
bonds (distance) P-C4' energy: -93.724
flat angles C4'-P-C4' energy: -102.781
flat angles P-C4'-P energy: -78.295
tors. eta vs tors. theta energy: -150.368
Dist. restrs. and SS energy: 1.988 (S_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: 253
Temperature: 1.000000
Total energy: -1601.364191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.364191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.419367 (E_RNA)
where:
Base-Base interactions energy: -1084.335
where: short stacking energy: -491.306
Base-Backbone interact. energy: -0.896
local terms energy: -517.187619
where:
bonds (distance) C4'-P energy: -81.357
bonds (distance) P-C4' energy: -92.771
flat angles C4'-P-C4' energy: -114.803
flat angles P-C4'-P energy: -72.316
tors. eta vs tors. theta energy: -155.940
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: 4, replica: 3
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1496.447010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.447010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.420955 (E_RNA)
where:
Base-Base interactions energy: -997.574
where: short stacking energy: -430.664
Base-Backbone interact. energy: -1.462
local terms energy: -498.384933
where:
bonds (distance) C4'-P energy: -97.789
bonds (distance) P-C4' energy: -91.675
flat angles C4'-P-C4' energy: -114.626
flat angles P-C4'-P energy: -56.997
tors. eta vs tors. theta energy: -137.299
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: 5, replica: 2
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1357.259657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.259657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.699086 (E_RNA)
where:
Base-Base interactions energy: -922.978
where: short stacking energy: -400.695
Base-Backbone interact. energy: 0.412
local terms energy: -436.133013
where:
bonds (distance) C4'-P energy: -90.709
bonds (distance) P-C4' energy: -76.049
flat angles C4'-P-C4' energy: -97.928
flat angles P-C4'-P energy: -66.545
tors. eta vs tors. theta energy: -104.901
Dist. restrs. and SS energy: 1.439 (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: 4
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -1290.716955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.716955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.276860 (E_RNA)
where:
Base-Base interactions energy: -865.577
where: short stacking energy: -362.880
Base-Backbone interact. energy: -0.913
local terms energy: -424.786890
where:
bonds (distance) C4'-P energy: -82.180
bonds (distance) P-C4' energy: -95.631
flat angles C4'-P-C4' energy: -90.941
flat angles P-C4'-P energy: -52.228
tors. eta vs tors. theta energy: -103.807
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: 5
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -1216.402640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.402640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.657239 (E_RNA)
where:
Base-Base interactions energy: -788.972
where: short stacking energy: -328.288
Base-Backbone interact. energy: -2.488
local terms energy: -426.197964
where:
bonds (distance) C4'-P energy: -85.367
bonds (distance) P-C4' energy: -104.200
flat angles C4'-P-C4' energy: -96.546
flat angles P-C4'-P energy: -53.135
tors. eta vs tors. theta energy: -86.950
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: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -1189.457701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.457701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.990603 (E_RNA)
where:
Base-Base interactions energy: -783.876
where: short stacking energy: -356.470
Base-Backbone interact. energy: -1.482
local terms energy: -405.633064
where:
bonds (distance) C4'-P energy: -83.550
bonds (distance) P-C4' energy: -72.359
flat angles C4'-P-C4' energy: -76.919
flat angles P-C4'-P energy: -69.568
tors. eta vs tors. theta energy: -103.238
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: 9, replica: 1
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -1074.734571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.734571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.968284 (E_RNA)
where:
Base-Base interactions energy: -717.626
where: short stacking energy: -292.348
Base-Backbone interact. energy: 2.179
local terms energy: -360.521460
where:
bonds (distance) C4'-P energy: -71.929
bonds (distance) P-C4' energy: -82.732
flat angles C4'-P-C4' energy: -84.906
flat angles P-C4'-P energy: -56.216
tors. eta vs tors. theta energy: -64.739
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: 10, replica: 7
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -982.588424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.588424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.648073 (E_RNA)
where:
Base-Base interactions energy: -617.190
where: short stacking energy: -259.389
Base-Backbone interact. energy: -1.106
local terms energy: -368.351487
where:
bonds (distance) C4'-P energy: -76.640
bonds (distance) P-C4' energy: -85.153
flat angles C4'-P-C4' energy: -86.797
flat angles P-C4'-P energy: -50.271
tors. eta vs tors. theta energy: -69.491
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: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1764.476426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.476426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1766.405507 (E_RNA)
where:
Base-Base interactions energy: -1220.317
where: short stacking energy: -521.019
Base-Backbone interact. energy: -0.992
local terms energy: -545.096726
where:
bonds (distance) C4'-P energy: -106.243
bonds (distance) P-C4' energy: -86.063
flat angles C4'-P-C4' energy: -111.557
flat angles P-C4'-P energy: -74.700
tors. eta vs tors. theta energy: -166.534
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: 2, replica: 9
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1620.462697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.462697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.649765 (E_RNA)
where:
Base-Base interactions energy: -1102.669
where: short stacking energy: -454.431
Base-Backbone interact. energy: 0.850
local terms energy: -519.830325
where:
bonds (distance) C4'-P energy: -101.509
bonds (distance) P-C4' energy: -98.305
flat angles C4'-P-C4' energy: -114.311
flat angles P-C4'-P energy: -67.898
tors. eta vs tors. theta energy: -137.806
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: 3, replica: 10
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1607.252796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.252796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.345672 (E_RNA)
where:
Base-Base interactions energy: -1100.740
where: short stacking energy: -485.595
Base-Backbone interact. energy: -0.943
local terms energy: -506.662046
where:
bonds (distance) C4'-P energy: -99.828
bonds (distance) P-C4' energy: -96.181
flat angles C4'-P-C4' energy: -105.721
flat angles P-C4'-P energy: -53.270
tors. eta vs tors. theta energy: -151.662
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: 4, replica: 3
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1510.513627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.513627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.612704 (E_RNA)
where:
Base-Base interactions energy: -1015.675
where: short stacking energy: -446.991
Base-Backbone interact. energy: -1.211
local terms energy: -494.726705
where:
bonds (distance) C4'-P energy: -83.351
bonds (distance) P-C4' energy: -92.677
flat angles C4'-P-C4' energy: -112.510
flat angles P-C4'-P energy: -66.290
tors. eta vs tors. theta energy: -139.899
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: 5, replica: 2
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1327.000062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.000062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.987131 (E_RNA)
where:
Base-Base interactions energy: -879.410
where: short stacking energy: -381.045
Base-Backbone interact. energy: -0.130
local terms energy: -448.446322
where:
bonds (distance) C4'-P energy: -80.803
bonds (distance) P-C4' energy: -98.298
flat angles C4'-P-C4' energy: -101.066
flat angles P-C4'-P energy: -61.996
tors. eta vs tors. theta energy: -106.283
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: 6, replica: 4
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -1304.562157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.562157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.698994 (E_RNA)
where:
Base-Base interactions energy: -863.469
where: short stacking energy: -366.006
Base-Backbone interact. energy: -0.550
local terms energy: -441.679952
where:
bonds (distance) C4'-P energy: -83.509
bonds (distance) P-C4' energy: -92.917
flat angles C4'-P-C4' energy: -97.068
flat angles P-C4'-P energy: -59.064
tors. eta vs tors. theta energy: -109.123
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: 7, replica: 5
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -1244.348240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.348240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.276981 (E_RNA)
where:
Base-Base interactions energy: -826.028
where: short stacking energy: -359.387
Base-Backbone interact. energy: -0.205
local terms energy: -419.044579
where:
bonds (distance) C4'-P energy: -84.041
bonds (distance) P-C4' energy: -92.431
flat angles C4'-P-C4' energy: -94.489
flat angles P-C4'-P energy: -51.056
tors. eta vs tors. theta energy: -97.028
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: 8, replica: 6
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -1174.471842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.471842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.484074 (E_RNA)
where:
Base-Base interactions energy: -806.179
where: short stacking energy: -329.353
Base-Backbone interact. energy: 0.729
local terms energy: -371.034106
where:
bonds (distance) C4'-P energy: -74.571
bonds (distance) P-C4' energy: -83.986
flat angles C4'-P-C4' energy: -82.304
flat angles P-C4'-P energy: -56.098
tors. eta vs tors. theta energy: -74.074
Dist. restrs. and SS energy: 2.012 (S_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: 254
Temperature: 1.300000
Total energy: -1089.141892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.141892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.008648 (E_RNA)
where:
Base-Base interactions energy: -721.556
where: short stacking energy: -313.147
Base-Backbone interact. energy: -0.216
local terms energy: -368.237238
where:
bonds (distance) C4'-P energy: -73.280
bonds (distance) P-C4' energy: -67.367
flat angles C4'-P-C4' energy: -87.483
flat angles P-C4'-P energy: -54.921
tors. eta vs tors. theta energy: -85.185
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: 10, replica: 7
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -1057.918661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.918661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.809545 (E_RNA)
where:
Base-Base interactions energy: -688.154
where: short stacking energy: -313.629
Base-Backbone interact. energy: 0.587
local terms energy: -372.242369
where:
bonds (distance) C4'-P energy: -70.816
bonds (distance) P-C4' energy: -60.771
flat angles C4'-P-C4' energy: -85.389
flat angles P-C4'-P energy: -68.396
tors. eta vs tors. theta energy: -86.869
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: 1, replica: 8
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1756.361121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.361121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.556215 (E_RNA)
where:
Base-Base interactions energy: -1208.562
where: short stacking energy: -541.858
Base-Backbone interact. energy: 0.699
local terms energy: -549.692789
where:
bonds (distance) C4'-P energy: -109.268
bonds (distance) P-C4' energy: -90.678
flat angles C4'-P-C4' energy: -110.275
flat angles P-C4'-P energy: -73.650
tors. eta vs tors. theta energy: -165.822
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: 2, replica: 9
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1670.838257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.838257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.088112 (E_RNA)
where:
Base-Base interactions energy: -1153.835
where: short stacking energy: -514.637
Base-Backbone interact. energy: -0.312
local terms energy: -517.941486
where:
bonds (distance) C4'-P energy: -97.144
bonds (distance) P-C4' energy: -78.252
flat angles C4'-P-C4' energy: -118.215
flat angles P-C4'-P energy: -73.330
tors. eta vs tors. theta energy: -151.000
Dist. restrs. and SS energy: 1.250 (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: 10
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1594.653535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.653535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.453745 (E_RNA)
where:
Base-Base interactions energy: -1093.898
where: short stacking energy: -479.679
Base-Backbone interact. energy: -0.371
local terms energy: -501.184646
where:
bonds (distance) C4'-P energy: -90.208
bonds (distance) P-C4' energy: -90.161
flat angles C4'-P-C4' energy: -96.551
flat angles P-C4'-P energy: -77.645
tors. eta vs tors. theta energy: -146.620
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: 4, replica: 3
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1482.655787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.655787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.767346 (E_RNA)
where:
Base-Base interactions energy: -1011.709
where: short stacking energy: -430.866
Base-Backbone interact. energy: 1.669
local terms energy: -473.727344
where:
bonds (distance) C4'-P energy: -86.432
bonds (distance) P-C4' energy: -94.607
flat angles C4'-P-C4' energy: -93.004
flat angles P-C4'-P energy: -70.518
tors. eta vs tors. theta energy: -129.166
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: 5, replica: 2
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1367.712445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.712445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.864237 (E_RNA)
where:
Base-Base interactions energy: -910.932
where: short stacking energy: -392.245
Base-Backbone interact. energy: -0.421
local terms energy: -457.511116
where:
bonds (distance) C4'-P energy: -90.537
bonds (distance) P-C4' energy: -88.707
flat angles C4'-P-C4' energy: -106.389
flat angles P-C4'-P energy: -68.930
tors. eta vs tors. theta energy: -102.948
Dist. restrs. and SS energy: 1.152 (S_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: 255
Temperature: 1.150000
Total energy: -1279.932642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.932642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.359299 (E_RNA)
where:
Base-Base interactions energy: -843.565
where: short stacking energy: -372.067
Base-Backbone interact. energy: -0.809
local terms energy: -435.985496
where:
bonds (distance) C4'-P energy: -86.242
bonds (distance) P-C4' energy: -75.670
flat angles C4'-P-C4' energy: -105.257
flat angles P-C4'-P energy: -63.261
tors. eta vs tors. theta energy: -105.556
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: 7, replica: 5
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -1233.994363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.994363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.201420 (E_RNA)
where:
Base-Base interactions energy: -814.306
where: short stacking energy: -340.617
Base-Backbone interact. energy: -1.309
local terms energy: -419.586516
where:
bonds (distance) C4'-P energy: -92.850
bonds (distance) P-C4' energy: -82.470
flat angles C4'-P-C4' energy: -95.392
flat angles P-C4'-P energy: -54.196
tors. eta vs tors. theta energy: -94.678
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: 8, replica: 6
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -1171.827220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.827220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.719699 (E_RNA)
where:
Base-Base interactions energy: -782.705
where: short stacking energy: -345.532
Base-Backbone interact. energy: 0.149
local terms energy: -391.163675
where:
bonds (distance) C4'-P energy: -80.176
bonds (distance) P-C4' energy: -71.817
flat angles C4'-P-C4' energy: -84.547
flat angles P-C4'-P energy: -65.160
tors. eta vs tors. theta energy: -89.464
Dist. restrs. and SS energy: 1.892 (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: 255
Temperature: 1.300000
Total energy: -1112.526241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.526241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.620322 (E_RNA)
where:
Base-Base interactions energy: -720.972
where: short stacking energy: -314.066
Base-Backbone interact. energy: -2.567
local terms energy: -391.081468
where:
bonds (distance) C4'-P energy: -82.878
bonds (distance) P-C4' energy: -82.048
flat angles C4'-P-C4' energy: -94.368
flat angles P-C4'-P energy: -52.161
tors. eta vs tors. theta energy: -79.626
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: 7
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -997.086780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.086780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.201595 (E_RNA)
where:
Base-Base interactions energy: -668.418
where: short stacking energy: -272.344
Base-Backbone interact. energy: -1.940
local terms energy: -328.843365
where:
bonds (distance) C4'-P energy: -60.167
bonds (distance) P-C4' energy: -76.531
flat angles C4'-P-C4' energy: -93.757
flat angles P-C4'-P energy: -35.025
tors. eta vs tors. theta energy: -63.364
Dist. restrs. and SS energy: 2.115 (S_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: 256
Temperature: 0.900000
Total energy: -1719.283649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.283649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.215128 (E_RNA)
where:
Base-Base interactions energy: -1180.305
where: short stacking energy: -523.384
Base-Backbone interact. energy: 1.326
local terms energy: -542.236164
where:
bonds (distance) C4'-P energy: -103.031
bonds (distance) P-C4' energy: -100.898
flat angles C4'-P-C4' energy: -102.727
flat angles P-C4'-P energy: -73.507
tors. eta vs tors. theta energy: -162.072
Dist. restrs. and SS energy: 1.931 (S_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: 256
Temperature: 0.950000
Total energy: -1644.465537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.465537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.689596 (E_RNA)
where:
Base-Base interactions energy: -1143.583
where: short stacking energy: -487.431
Base-Backbone interact. energy: -1.452
local terms energy: -500.654394
where:
bonds (distance) C4'-P energy: -100.848
bonds (distance) P-C4' energy: -83.337
flat angles C4'-P-C4' energy: -101.383
flat angles P-C4'-P energy: -72.854
tors. eta vs tors. theta energy: -142.232
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: 3, replica: 10
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1564.693928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.693928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.324684 (E_RNA)
where:
Base-Base interactions energy: -1075.130
where: short stacking energy: -474.667
Base-Backbone interact. energy: 0.273
local terms energy: -491.468224
where:
bonds (distance) C4'-P energy: -84.596
bonds (distance) P-C4' energy: -95.162
flat angles C4'-P-C4' energy: -105.757
flat angles P-C4'-P energy: -57.590
tors. eta vs tors. theta energy: -148.363
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: 4, replica: 3
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1429.205751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.205751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.839299 (E_RNA)
where:
Base-Base interactions energy: -950.672
where: short stacking energy: -425.260
Base-Backbone interact. energy: -0.239
local terms energy: -479.928366
where:
bonds (distance) C4'-P energy: -93.250
bonds (distance) P-C4' energy: -77.765
flat angles C4'-P-C4' energy: -104.560
flat angles P-C4'-P energy: -72.133
tors. eta vs tors. theta energy: -132.221
Dist. restrs. and SS energy: 1.634 (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: 2
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1374.992533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.992533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.872059 (E_RNA)
where:
Base-Base interactions energy: -911.134
where: short stacking energy: -413.478
Base-Backbone interact. energy: 0.071
local terms energy: -464.809469
where:
bonds (distance) C4'-P energy: -79.891
bonds (distance) P-C4' energy: -95.239
flat angles C4'-P-C4' energy: -102.053
flat angles P-C4'-P energy: -61.722
tors. eta vs tors. theta energy: -125.905
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: 6, replica: 4
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -1251.438159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.438159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.052512 (E_RNA)
where:
Base-Base interactions energy: -811.805
where: short stacking energy: -346.797
Base-Backbone interact. energy: 1.982
local terms energy: -443.229789
where:
bonds (distance) C4'-P energy: -83.281
bonds (distance) P-C4' energy: -92.630
flat angles C4'-P-C4' energy: -95.469
flat angles P-C4'-P energy: -72.863
tors. eta vs tors. theta energy: -98.987
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: 7, replica: 5
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -1238.823722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.823722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.647636 (E_RNA)
where:
Base-Base interactions energy: -839.902
where: short stacking energy: -371.322
Base-Backbone interact. energy: -1.964
local terms energy: -397.781701
where:
bonds (distance) C4'-P energy: -84.591
bonds (distance) P-C4' energy: -71.180
flat angles C4'-P-C4' energy: -94.756
flat angles P-C4'-P energy: -55.212
tors. eta vs tors. theta energy: -92.042
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: 6
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -1217.406594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.406594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.464655 (E_RNA)
where:
Base-Base interactions energy: -805.172
where: short stacking energy: -328.807
Base-Backbone interact. energy: -2.599
local terms energy: -410.694155
where:
bonds (distance) C4'-P energy: -82.783
bonds (distance) P-C4' energy: -83.451
flat angles C4'-P-C4' energy: -89.097
flat angles P-C4'-P energy: -56.730
tors. eta vs tors. theta energy: -98.633
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: 9, replica: 7
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -1051.897883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.897883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.773941 (E_RNA)
where:
Base-Base interactions energy: -719.163
where: short stacking energy: -308.102
Base-Backbone interact. energy: -1.921
local terms energy: -332.689849
where:
bonds (distance) C4'-P energy: -67.711
bonds (distance) P-C4' energy: -84.641
flat angles C4'-P-C4' energy: -73.163
flat angles P-C4'-P energy: -35.673
tors. eta vs tors. theta energy: -71.503
Dist. restrs. and SS energy: 1.876 (S_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: 256
Temperature: 1.350000
Total energy: -1014.760666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.760666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.863202 (E_RNA)
where:
Base-Base interactions energy: -654.379
where: short stacking energy: -273.436
Base-Backbone interact. energy: -1.521
local terms energy: -361.963759
where:
bonds (distance) C4'-P energy: -80.552
bonds (distance) P-C4' energy: -76.284
flat angles C4'-P-C4' energy: -74.038
flat angles P-C4'-P energy: -57.363
tors. eta vs tors. theta energy: -73.727
Dist. restrs. and SS energy: 3.103 (S_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: 257
Temperature: 0.900000
Total energy: -1739.201707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1739.201707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.391061 (E_RNA)
where:
Base-Base interactions energy: -1189.131
where: short stacking energy: -521.910
Base-Backbone interact. energy: -2.708
local terms energy: -548.551895
where:
bonds (distance) C4'-P energy: -104.922
bonds (distance) P-C4' energy: -93.868
flat angles C4'-P-C4' energy: -112.168
flat angles P-C4'-P energy: -75.221
tors. eta vs tors. theta energy: -162.373
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: 9
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1613.317165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.317165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.935464 (E_RNA)
where:
Base-Base interactions energy: -1093.648
where: short stacking energy: -481.255
Base-Backbone interact. energy: -1.241
local terms energy: -519.046321
where:
bonds (distance) C4'-P energy: -94.504
bonds (distance) P-C4' energy: -94.045
flat angles C4'-P-C4' energy: -111.240
flat angles P-C4'-P energy: -81.809
tors. eta vs tors. theta energy: -137.448
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: 3, replica: 10
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1578.755956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.755956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.447086 (E_RNA)
where:
Base-Base interactions energy: -1069.224
where: short stacking energy: -470.162
Base-Backbone interact. energy: 1.232
local terms energy: -511.455215
where:
bonds (distance) C4'-P energy: -100.592
bonds (distance) P-C4' energy: -84.131
flat angles C4'-P-C4' energy: -116.136
flat angles P-C4'-P energy: -70.361
tors. eta vs tors. theta energy: -140.236
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: 3
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1462.760162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.760162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.991895 (E_RNA)
where:
Base-Base interactions energy: -981.000
where: short stacking energy: -443.653
Base-Backbone interact. energy: -0.787
local terms energy: -482.205279
where:
bonds (distance) C4'-P energy: -87.886
bonds (distance) P-C4' energy: -88.611
flat angles C4'-P-C4' energy: -99.008
flat angles P-C4'-P energy: -66.853
tors. eta vs tors. theta energy: -139.848
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: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1336.686349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.686349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.786749 (E_RNA)
where:
Base-Base interactions energy: -891.812
where: short stacking energy: -399.516
Base-Backbone interact. energy: -1.629
local terms energy: -444.345853
where:
bonds (distance) C4'-P energy: -87.321
bonds (distance) P-C4' energy: -72.463
flat angles C4'-P-C4' energy: -99.910
flat angles P-C4'-P energy: -67.179
tors. eta vs tors. theta energy: -117.472
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: 4
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1304.469690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.469690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.586546 (E_RNA)
where:
Base-Base interactions energy: -885.665
where: short stacking energy: -362.743
Base-Backbone interact. energy: -0.519
local terms energy: -418.402096
where:
bonds (distance) C4'-P energy: -75.556
bonds (distance) P-C4' energy: -81.971
flat angles C4'-P-C4' energy: -90.527
flat angles P-C4'-P energy: -65.710
tors. eta vs tors. theta energy: -104.638
Dist. restrs. and SS energy: 0.117 (S_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: 257
Temperature: 1.200000
Total energy: -1200.742772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.742772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.893035 (E_RNA)
where:
Base-Base interactions energy: -808.636
where: short stacking energy: -343.300
Base-Backbone interact. energy: -1.145
local terms energy: -394.111436
where:
bonds (distance) C4'-P energy: -83.708
bonds (distance) P-C4' energy: -79.584
flat angles C4'-P-C4' energy: -82.982
flat angles P-C4'-P energy: -52.841
tors. eta vs tors. theta energy: -94.996
Dist. restrs. and SS energy: 3.150 (S_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: 257
Temperature: 1.250000
Total energy: -1197.993169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.993169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.498699 (E_RNA)
where:
Base-Base interactions energy: -804.166
where: short stacking energy: -337.420
Base-Backbone interact. energy: 0.611
local terms energy: -395.943795
where:
bonds (distance) C4'-P energy: -82.373
bonds (distance) P-C4' energy: -79.420
flat angles C4'-P-C4' energy: -96.046
flat angles P-C4'-P energy: -58.758
tors. eta vs tors. theta energy: -79.346
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: 9, replica: 7
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -1074.610057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.610057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.427127 (E_RNA)
where:
Base-Base interactions energy: -721.215
where: short stacking energy: -312.776
Base-Backbone interact. energy: -1.853
local terms energy: -352.359772
where:
bonds (distance) C4'-P energy: -79.603
bonds (distance) P-C4' energy: -68.768
flat angles C4'-P-C4' energy: -75.709
flat angles P-C4'-P energy: -59.075
tors. eta vs tors. theta energy: -69.205
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: 10, replica: 1
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -1034.579997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.579997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.995178 (E_RNA)
where:
Base-Base interactions energy: -686.697
where: short stacking energy: -269.748
Base-Backbone interact. energy: 1.135
local terms energy: -350.432650
where:
bonds (distance) C4'-P energy: -75.420
bonds (distance) P-C4' energy: -82.105
flat angles C4'-P-C4' energy: -71.134
flat angles P-C4'-P energy: -53.606
tors. eta vs tors. theta energy: -68.166
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: 1, replica: 8
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1724.715537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1724.715537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.490115 (E_RNA)
where:
Base-Base interactions energy: -1198.117
where: short stacking energy: -531.529
Base-Backbone interact. energy: -0.611
local terms energy: -526.762576
where:
bonds (distance) C4'-P energy: -99.949
bonds (distance) P-C4' energy: -91.105
flat angles C4'-P-C4' energy: -108.984
flat angles P-C4'-P energy: -66.285
tors. eta vs tors. theta energy: -160.440
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: 2, replica: 9
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1624.451613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.451613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.110791 (E_RNA)
where:
Base-Base interactions energy: -1107.126
where: short stacking energy: -476.983
Base-Backbone interact. energy: -1.256
local terms energy: -516.728108
where:
bonds (distance) C4'-P energy: -95.499
bonds (distance) P-C4' energy: -87.793
flat angles C4'-P-C4' energy: -119.624
flat angles P-C4'-P energy: -67.206
tors. eta vs tors. theta energy: -146.606
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: 3, replica: 10
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1559.016122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.016122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.760841 (E_RNA)
where:
Base-Base interactions energy: -1048.740
where: short stacking energy: -438.681
Base-Backbone interact. energy: -0.662
local terms energy: -511.358821
where:
bonds (distance) C4'-P energy: -82.082
bonds (distance) P-C4' energy: -89.864
flat angles C4'-P-C4' energy: -116.637
flat angles P-C4'-P energy: -81.514
tors. eta vs tors. theta energy: -141.262
Dist. restrs. and SS energy: 1.745 (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: 258
Temperature: 1.050000
Total energy: -1488.348495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.348495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.717326 (E_RNA)
where:
Base-Base interactions energy: -996.745
where: short stacking energy: -445.263
Base-Backbone interact. energy: -3.317
local terms energy: -489.655277
where:
bonds (distance) C4'-P energy: -88.741
bonds (distance) P-C4' energy: -93.311
flat angles C4'-P-C4' energy: -107.872
flat angles P-C4'-P energy: -66.381
tors. eta vs tors. theta energy: -133.350
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: 5, replica: 2
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1343.538180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.538180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.902022 (E_RNA)
where:
Base-Base interactions energy: -904.875
where: short stacking energy: -392.192
Base-Backbone interact. energy: -1.193
local terms energy: -438.833854
where:
bonds (distance) C4'-P energy: -77.991
bonds (distance) P-C4' energy: -88.645
flat angles C4'-P-C4' energy: -92.891
flat angles P-C4'-P energy: -60.988
tors. eta vs tors. theta energy: -118.319
Dist. restrs. and SS energy: 1.364 (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: 4
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -1304.560748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.560748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.060321 (E_RNA)
where:
Base-Base interactions energy: -868.484
where: short stacking energy: -367.150
Base-Backbone interact. energy: 0.898
local terms energy: -437.473857
where:
bonds (distance) C4'-P energy: -105.013
bonds (distance) P-C4' energy: -78.165
flat angles C4'-P-C4' energy: -91.717
flat angles P-C4'-P energy: -57.162
tors. eta vs tors. theta energy: -105.417
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: 7, replica: 5
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -1223.746267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.746267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.440782 (E_RNA)
where:
Base-Base interactions energy: -788.347
where: short stacking energy: -332.949
Base-Backbone interact. energy: -1.620
local terms energy: -435.473664
where:
bonds (distance) C4'-P energy: -83.822
bonds (distance) P-C4' energy: -100.231
flat angles C4'-P-C4' energy: -95.935
flat angles P-C4'-P energy: -69.048
tors. eta vs tors. theta energy: -86.438
Dist. restrs. and SS energy: 1.695 (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: 258
Temperature: 1.250000
Total energy: -1197.273919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.273919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.384115 (E_RNA)
where:
Base-Base interactions energy: -790.879
where: short stacking energy: -336.210
Base-Backbone interact. energy: 0.582
local terms energy: -408.087322
where:
bonds (distance) C4'-P energy: -73.369
bonds (distance) P-C4' energy: -83.481
flat angles C4'-P-C4' energy: -93.843
flat angles P-C4'-P energy: -65.014
tors. eta vs tors. theta energy: -92.380
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: 1
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -1080.011080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.011080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.919805 (E_RNA)
where:
Base-Base interactions energy: -686.056
where: short stacking energy: -293.554
Base-Backbone interact. energy: 0.051
local terms energy: -394.914646
where:
bonds (distance) C4'-P energy: -73.945
bonds (distance) P-C4' energy: -90.548
flat angles C4'-P-C4' energy: -93.019
flat angles P-C4'-P energy: -58.932
tors. eta vs tors. theta energy: -78.470
Dist. restrs. and SS energy: 0.909 (S_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: 258
Temperature: 1.350000
Total energy: -1001.497096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.497096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.937759 (E_RNA)
where:
Base-Base interactions energy: -641.451
where: short stacking energy: -271.706
Base-Backbone interact. energy: 0.355
local terms energy: -362.841213
where:
bonds (distance) C4'-P energy: -97.280
bonds (distance) P-C4' energy: -76.713
flat angles C4'-P-C4' energy: -73.645
flat angles P-C4'-P energy: -53.838
tors. eta vs tors. theta energy: -61.365
Dist. restrs. and SS energy: 2.441 (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: 8
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1761.839411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.839411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1762.554726 (E_RNA)
where:
Base-Base interactions energy: -1233.308
where: short stacking energy: -532.654
Base-Backbone interact. energy: -1.184
local terms energy: -528.061926
where:
bonds (distance) C4'-P energy: -90.778
bonds (distance) P-C4' energy: -89.722
flat angles C4'-P-C4' energy: -105.831
flat angles P-C4'-P energy: -81.068
tors. eta vs tors. theta energy: -160.663
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: 9
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1660.144204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.144204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.485720 (E_RNA)
where:
Base-Base interactions energy: -1119.284
where: short stacking energy: -485.092
Base-Backbone interact. energy: -1.738
local terms energy: -540.463979
where:
bonds (distance) C4'-P energy: -97.416
bonds (distance) P-C4' energy: -97.617
flat angles C4'-P-C4' energy: -109.387
flat angles P-C4'-P energy: -85.585
tors. eta vs tors. theta energy: -150.458
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: 3, replica: 10
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1560.437068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.437068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.983808 (E_RNA)
where:
Base-Base interactions energy: -1077.907
where: short stacking energy: -465.510
Base-Backbone interact. energy: -0.600
local terms energy: -482.476487
where:
bonds (distance) C4'-P energy: -89.194
bonds (distance) P-C4' energy: -77.878
flat angles C4'-P-C4' energy: -114.883
flat angles P-C4'-P energy: -65.364
tors. eta vs tors. theta energy: -135.156
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: 259
Temperature: 1.050000
Total energy: -1492.528486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.528486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.466883 (E_RNA)
where:
Base-Base interactions energy: -987.097
where: short stacking energy: -413.714
Base-Backbone interact. energy: -1.147
local terms energy: -505.222895
where:
bonds (distance) C4'-P energy: -82.577
bonds (distance) P-C4' energy: -97.403
flat angles C4'-P-C4' energy: -109.678
flat angles P-C4'-P energy: -76.891
tors. eta vs tors. theta energy: -138.673
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: 5, replica: 2
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1330.774448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.774448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.938136 (E_RNA)
where:
Base-Base interactions energy: -881.371
where: short stacking energy: -407.476
Base-Backbone interact. energy: -1.528
local terms energy: -450.039602
where:
bonds (distance) C4'-P energy: -91.867
bonds (distance) P-C4' energy: -84.166
flat angles C4'-P-C4' energy: -99.503
flat angles P-C4'-P energy: -57.016
tors. eta vs tors. theta energy: -117.487
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: 6, replica: 4
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -1284.297405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.297405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.929599 (E_RNA)
where:
Base-Base interactions energy: -873.181
where: short stacking energy: -405.718
Base-Backbone interact. energy: -0.046
local terms energy: -411.702984
where:
bonds (distance) C4'-P energy: -73.667
bonds (distance) P-C4' energy: -88.217
flat angles C4'-P-C4' energy: -91.258
flat angles P-C4'-P energy: -57.632
tors. eta vs tors. theta energy: -100.930
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: 7, replica: 5
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -1202.328237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.328237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.129589 (E_RNA)
where:
Base-Base interactions energy: -799.398
where: short stacking energy: -329.174
Base-Backbone interact. energy: -2.121
local terms energy: -403.610761
where:
bonds (distance) C4'-P energy: -87.329
bonds (distance) P-C4' energy: -86.214
flat angles C4'-P-C4' energy: -79.147
flat angles P-C4'-P energy: -64.733
tors. eta vs tors. theta energy: -86.187
Dist. restrs. and SS energy: 2.801 (S_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: -1201.586483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.586483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.206294 (E_RNA)
where:
Base-Base interactions energy: -801.317
where: short stacking energy: -360.311
Base-Backbone interact. energy: -1.158
local terms energy: -400.731144
where:
bonds (distance) C4'-P energy: -63.888
bonds (distance) P-C4' energy: -80.115
flat angles C4'-P-C4' energy: -91.950
flat angles P-C4'-P energy: -63.208
tors. eta vs tors. theta energy: -101.571
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: 9, replica: 1
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -1120.571797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.571797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.585115 (E_RNA)
where:
Base-Base interactions energy: -741.260
where: short stacking energy: -331.154
Base-Backbone interact. energy: 0.762
local terms energy: -381.087145
where:
bonds (distance) C4'-P energy: -65.711
bonds (distance) P-C4' energy: -76.146
flat angles C4'-P-C4' energy: -97.492
flat angles P-C4'-P energy: -54.170
tors. eta vs tors. theta energy: -87.568
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: 10, replica: 7
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -996.801844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.801844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.356232 (E_RNA)
where:
Base-Base interactions energy: -643.430
where: short stacking energy: -286.060
Base-Backbone interact. energy: -1.095
local terms energy: -353.831769
where:
bonds (distance) C4'-P energy: -77.953
bonds (distance) P-C4' energy: -68.946
flat angles C4'-P-C4' energy: -80.954
flat angles P-C4'-P energy: -52.288
tors. eta vs tors. theta energy: -73.690
Dist. restrs. and SS energy: 1.554 (S_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: 260
Temperature: 0.900000
Total energy: -1777.050684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1777.050684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1777.987232 (E_RNA)
where:
Base-Base interactions energy: -1237.025
where: short stacking energy: -531.642
Base-Backbone interact. energy: -1.985
local terms energy: -538.977508
where:
bonds (distance) C4'-P energy: -89.686
bonds (distance) P-C4' energy: -93.659
flat angles C4'-P-C4' energy: -108.193
flat angles P-C4'-P energy: -80.696
tors. eta vs tors. theta energy: -166.743
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: 2, replica: 9
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1657.485779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.485779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.223582 (E_RNA)
where:
Base-Base interactions energy: -1135.677
where: short stacking energy: -491.451
Base-Backbone interact. energy: -0.977
local terms energy: -521.570122
where:
bonds (distance) C4'-P energy: -91.972
bonds (distance) P-C4' energy: -92.257
flat angles C4'-P-C4' energy: -111.372
flat angles P-C4'-P energy: -71.190
tors. eta vs tors. theta energy: -154.779
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: 3, replica: 10
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1530.566955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.566955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.852817 (E_RNA)
where:
Base-Base interactions energy: -1056.659
where: short stacking energy: -456.626
Base-Backbone interact. energy: -0.755
local terms energy: -474.439510
where:
bonds (distance) C4'-P energy: -81.100
bonds (distance) P-C4' energy: -78.411
flat angles C4'-P-C4' energy: -118.396
flat angles P-C4'-P energy: -66.391
tors. eta vs tors. theta energy: -130.141
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: 4, replica: 3
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1502.421555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.421555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.645393 (E_RNA)
where:
Base-Base interactions energy: -1020.033
where: short stacking energy: -442.418
Base-Backbone interact. energy: -0.539
local terms energy: -483.073606
where:
bonds (distance) C4'-P energy: -80.996
bonds (distance) P-C4' energy: -94.816
flat angles C4'-P-C4' energy: -101.135
flat angles P-C4'-P energy: -67.273
tors. eta vs tors. theta energy: -138.853
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: 5, replica: 2
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1344.975122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.975122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.569470 (E_RNA)
where:
Base-Base interactions energy: -896.079
where: short stacking energy: -411.120
Base-Backbone interact. energy: -1.538
local terms energy: -448.952420
where:
bonds (distance) C4'-P energy: -76.636
bonds (distance) P-C4' energy: -84.132
flat angles C4'-P-C4' energy: -111.627
flat angles P-C4'-P energy: -60.017
tors. eta vs tors. theta energy: -116.541
Dist. restrs. and SS energy: 1.594 (S_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: 260
Temperature: 1.150000
Total energy: -1256.775783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.775783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.073154 (E_RNA)
where:
Base-Base interactions energy: -835.361
where: short stacking energy: -365.438
Base-Backbone interact. energy: 0.294
local terms energy: -423.006700
where:
bonds (distance) C4'-P energy: -74.952
bonds (distance) P-C4' energy: -93.013
flat angles C4'-P-C4' energy: -92.535
flat angles P-C4'-P energy: -60.292
tors. eta vs tors. theta energy: -102.215
Dist. restrs. and SS energy: 1.297 (S_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: -1215.176349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.176349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.859428 (E_RNA)
where:
Base-Base interactions energy: -789.160
where: short stacking energy: -341.824
Base-Backbone interact. energy: -0.676
local terms energy: -427.023352
where:
bonds (distance) C4'-P energy: -91.852
bonds (distance) P-C4' energy: -86.244
flat angles C4'-P-C4' energy: -89.906
flat angles P-C4'-P energy: -55.609
tors. eta vs tors. theta energy: -103.412
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: 8, replica: 6
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -1195.120945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.120945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.675030 (E_RNA)
where:
Base-Base interactions energy: -790.157
where: short stacking energy: -334.937
Base-Backbone interact. energy: 1.175
local terms energy: -407.692482
where:
bonds (distance) C4'-P energy: -75.155
bonds (distance) P-C4' energy: -85.629
flat angles C4'-P-C4' energy: -85.680
flat angles P-C4'-P energy: -69.382
tors. eta vs tors. theta energy: -91.847
Dist. restrs. and SS energy: 1.554 (S_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: 260
Temperature: 1.300000
Total energy: -1118.518129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.518129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.451717 (E_RNA)
where:
Base-Base interactions energy: -730.942
where: short stacking energy: -311.875
Base-Backbone interact. energy: 5.910
local terms energy: -394.419535
where:
bonds (distance) C4'-P energy: -96.913
bonds (distance) P-C4' energy: -78.255
flat angles C4'-P-C4' energy: -76.127
flat angles P-C4'-P energy: -57.277
tors. eta vs tors. theta energy: -85.847
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: 10, replica: 7
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -1057.216691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.216691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.499427 (E_RNA)
where:
Base-Base interactions energy: -701.982
where: short stacking energy: -304.492
Base-Backbone interact. energy: -0.329
local terms energy: -356.188629
where:
bonds (distance) C4'-P energy: -75.435
bonds (distance) P-C4' energy: -60.757
flat angles C4'-P-C4' energy: -90.648
flat angles P-C4'-P energy: -54.204
tors. eta vs tors. theta energy: -75.145
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: 1, replica: 8
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1725.677890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1725.677890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.652376 (E_RNA)
where:
Base-Base interactions energy: -1185.694
where: short stacking energy: -506.140
Base-Backbone interact. energy: -2.362
local terms energy: -539.596914
where:
bonds (distance) C4'-P energy: -94.924
bonds (distance) P-C4' energy: -107.271
flat angles C4'-P-C4' energy: -107.000
flat angles P-C4'-P energy: -75.172
tors. eta vs tors. theta energy: -155.229
Dist. restrs. and SS energy: 1.974 (S_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: 261
Temperature: 0.950000
Total energy: -1639.117641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.117641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.021559 (E_RNA)
where:
Base-Base interactions energy: -1121.219
where: short stacking energy: -497.330
Base-Backbone interact. energy: -1.598
local terms energy: -517.205246
where:
bonds (distance) C4'-P energy: -91.749
bonds (distance) P-C4' energy: -93.213
flat angles C4'-P-C4' energy: -104.357
flat angles P-C4'-P energy: -77.337
tors. eta vs tors. theta energy: -150.549
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: 3, replica: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1592.269790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.269790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.168423 (E_RNA)
where:
Base-Base interactions energy: -1099.518
where: short stacking energy: -470.021
Base-Backbone interact. energy: -0.537
local terms energy: -493.113058
where:
bonds (distance) C4'-P energy: -93.266
bonds (distance) P-C4' energy: -83.083
flat angles C4'-P-C4' energy: -102.583
flat angles P-C4'-P energy: -73.570
tors. eta vs tors. theta energy: -140.611
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: 4, replica: 3
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1490.073446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.073446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.799575 (E_RNA)
where:
Base-Base interactions energy: -1038.558
where: short stacking energy: -471.200
Base-Backbone interact. energy: 0.172
local terms energy: -452.413845
where:
bonds (distance) C4'-P energy: -70.722
bonds (distance) P-C4' energy: -74.762
flat angles C4'-P-C4' energy: -93.627
flat angles P-C4'-P energy: -68.306
tors. eta vs tors. theta energy: -144.997
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: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1366.033757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.033757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.616681 (E_RNA)
where:
Base-Base interactions energy: -904.003
where: short stacking energy: -414.486
Base-Backbone interact. energy: 0.990
local terms energy: -465.604252
where:
bonds (distance) C4'-P energy: -91.295
bonds (distance) P-C4' energy: -83.372
flat angles C4'-P-C4' energy: -95.400
flat angles P-C4'-P energy: -72.854
tors. eta vs tors. theta energy: -122.683
Dist. restrs. and SS energy: 2.583 (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: 5
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1227.749097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.749097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.261346 (E_RNA)
where:
Base-Base interactions energy: -821.327
where: short stacking energy: -365.834
Base-Backbone interact. energy: -0.729
local terms energy: -406.204772
where:
bonds (distance) C4'-P energy: -85.474
bonds (distance) P-C4' energy: -77.302
flat angles C4'-P-C4' energy: -85.865
flat angles P-C4'-P energy: -62.214
tors. eta vs tors. theta energy: -95.350
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: 4
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -1211.863038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.863038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.998049 (E_RNA)
where:
Base-Base interactions energy: -805.470
where: short stacking energy: -350.000
Base-Backbone interact. energy: -1.603
local terms energy: -406.925195
where:
bonds (distance) C4'-P energy: -71.326
bonds (distance) P-C4' energy: -84.963
flat angles C4'-P-C4' energy: -82.717
flat angles P-C4'-P energy: -70.684
tors. eta vs tors. theta energy: -97.236
Dist. restrs. and SS energy: 2.135 (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: 6
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -1171.665461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.665461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.429715 (E_RNA)
where:
Base-Base interactions energy: -804.785
where: short stacking energy: -329.270
Base-Backbone interact. energy: 0.553
local terms energy: -368.197555
where:
bonds (distance) C4'-P energy: -66.615
bonds (distance) P-C4' energy: -71.418
flat angles C4'-P-C4' energy: -80.252
flat angles P-C4'-P energy: -57.047
tors. eta vs tors. theta energy: -92.865
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: 9, replica: 1
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -1092.209974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.209974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.931274 (E_RNA)
where:
Base-Base interactions energy: -706.065
where: short stacking energy: -284.924
Base-Backbone interact. energy: -1.420
local terms energy: -389.446192
where:
bonds (distance) C4'-P energy: -87.682
bonds (distance) P-C4' energy: -78.910
flat angles C4'-P-C4' energy: -83.595
flat angles P-C4'-P energy: -62.030
tors. eta vs tors. theta energy: -77.229
Dist. restrs. and SS energy: 4.721 (S_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: 261
Temperature: 1.350000
Total energy: -1035.540258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.540258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.694175 (E_RNA)
where:
Base-Base interactions energy: -676.776
where: short stacking energy: -291.358
Base-Backbone interact. energy: -2.011
local terms energy: -357.906560
where:
bonds (distance) C4'-P energy: -76.251
bonds (distance) P-C4' energy: -64.242
flat angles C4'-P-C4' energy: -86.313
flat angles P-C4'-P energy: -57.441
tors. eta vs tors. theta energy: -73.660
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: 1, replica: 8
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1780.425505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1780.425505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1782.236089 (E_RNA)
where:
Base-Base interactions energy: -1235.017
where: short stacking energy: -539.149
Base-Backbone interact. energy: -0.701
local terms energy: -546.517769
where:
bonds (distance) C4'-P energy: -93.450
bonds (distance) P-C4' energy: -97.314
flat angles C4'-P-C4' energy: -113.233
flat angles P-C4'-P energy: -75.337
tors. eta vs tors. theta energy: -167.184
Dist. restrs. and SS energy: 1.811 (S_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: 262
Temperature: 0.950000
Total energy: -1653.019510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.019510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.943010 (E_RNA)
where:
Base-Base interactions energy: -1118.860
where: short stacking energy: -483.008
Base-Backbone interact. energy: -1.515
local terms energy: -534.568155
where:
bonds (distance) C4'-P energy: -98.235
bonds (distance) P-C4' energy: -95.273
flat angles C4'-P-C4' energy: -107.173
flat angles P-C4'-P energy: -83.917
tors. eta vs tors. theta energy: -149.971
Dist. restrs. and SS energy: 1.924 (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: 10
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1568.420814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.420814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.828298 (E_RNA)
where:
Base-Base interactions energy: -1089.304
where: short stacking energy: -460.893
Base-Backbone interact. energy: -1.776
local terms energy: -478.747721
where:
bonds (distance) C4'-P energy: -70.921
bonds (distance) P-C4' energy: -93.089
flat angles C4'-P-C4' energy: -102.909
flat angles P-C4'-P energy: -73.565
tors. eta vs tors. theta energy: -138.264
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: 4, replica: 3
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1506.856907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.856907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.926252 (E_RNA)
where:
Base-Base interactions energy: -1040.706
where: short stacking energy: -454.908
Base-Backbone interact. energy: -1.336
local terms energy: -465.884409
where:
bonds (distance) C4'-P energy: -90.334
bonds (distance) P-C4' energy: -96.047
flat angles C4'-P-C4' energy: -86.334
flat angles P-C4'-P energy: -59.906
tors. eta vs tors. theta energy: -133.263
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: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1387.870020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.870020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.977866 (E_RNA)
where:
Base-Base interactions energy: -912.295
where: short stacking energy: -424.813
Base-Backbone interact. energy: 2.387
local terms energy: -481.069224
where:
bonds (distance) C4'-P energy: -97.551
bonds (distance) P-C4' energy: -89.337
flat angles C4'-P-C4' energy: -95.916
flat angles P-C4'-P energy: -70.073
tors. eta vs tors. theta energy: -128.192
Dist. restrs. and SS energy: 3.108 (S_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: 262
Temperature: 1.150000
Total energy: -1292.071997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.071997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.477512 (E_RNA)
where:
Base-Base interactions energy: -836.452
where: short stacking energy: -359.209
Base-Backbone interact. energy: 2.242
local terms energy: -459.267222
where:
bonds (distance) C4'-P energy: -91.828
bonds (distance) P-C4' energy: -93.836
flat angles C4'-P-C4' energy: -103.206
flat angles P-C4'-P energy: -66.613
tors. eta vs tors. theta energy: -103.785
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: 7, replica: 6
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -1230.765733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.765733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.606349 (E_RNA)
where:
Base-Base interactions energy: -820.222
where: short stacking energy: -354.123
Base-Backbone interact. energy: -1.540
local terms energy: -409.843594
where:
bonds (distance) C4'-P energy: -84.968
bonds (distance) P-C4' energy: -85.657
flat angles C4'-P-C4' energy: -85.746
flat angles P-C4'-P energy: -56.090
tors. eta vs tors. theta energy: -97.382
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: 8, replica: 4
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -1165.408440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.408440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.071933 (E_RNA)
where:
Base-Base interactions energy: -777.838
where: short stacking energy: -335.132
Base-Backbone interact. energy: -0.820
local terms energy: -388.414230
where:
bonds (distance) C4'-P energy: -85.083
bonds (distance) P-C4' energy: -85.550
flat angles C4'-P-C4' energy: -83.106
flat angles P-C4'-P energy: -56.739
tors. eta vs tors. theta energy: -77.937
Dist. restrs. and SS energy: 1.663 (S_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: 262
Temperature: 1.300000
Total energy: -1068.001054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.001054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.709078 (E_RNA)
where:
Base-Base interactions energy: -705.575
where: short stacking energy: -309.204
Base-Backbone interact. energy: -3.702
local terms energy: -359.432843
where:
bonds (distance) C4'-P energy: -77.415
bonds (distance) P-C4' energy: -69.604
flat angles C4'-P-C4' energy: -82.263
flat angles P-C4'-P energy: -55.229
tors. eta vs tors. theta energy: -74.922
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: 7
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -1038.880291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.880291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.968752 (E_RNA)
where:
Base-Base interactions energy: -686.052
where: short stacking energy: -297.052
Base-Backbone interact. energy: -2.911
local terms energy: -352.005540
where:
bonds (distance) C4'-P energy: -69.395
bonds (distance) P-C4' energy: -76.234
flat angles C4'-P-C4' energy: -89.016
flat angles P-C4'-P energy: -47.749
tors. eta vs tors. theta energy: -69.611
Dist. restrs. and SS energy: 2.088 (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: 8
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1769.121755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1769.121755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1770.349022 (E_RNA)
where:
Base-Base interactions energy: -1241.601
where: short stacking energy: -526.430
Base-Backbone interact. energy: -2.388
local terms energy: -526.359988
where:
bonds (distance) C4'-P energy: -88.173
bonds (distance) P-C4' energy: -104.281
flat angles C4'-P-C4' energy: -100.201
flat angles P-C4'-P energy: -74.587
tors. eta vs tors. theta energy: -159.119
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: 2, replica: 9
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1626.655466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.655466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.929756 (E_RNA)
where:
Base-Base interactions energy: -1089.449
where: short stacking energy: -464.807
Base-Backbone interact. energy: 1.272
local terms energy: -538.752703
where:
bonds (distance) C4'-P energy: -100.507
bonds (distance) P-C4' energy: -97.470
flat angles C4'-P-C4' energy: -113.260
flat angles P-C4'-P energy: -83.720
tors. eta vs tors. theta energy: -143.796
Dist. restrs. and SS energy: 0.274 (S_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: 263
Temperature: 1.000000
Total energy: -1586.331967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.331967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.518661 (E_RNA)
where:
Base-Base interactions energy: -1077.116
where: short stacking energy: -456.037
Base-Backbone interact. energy: -1.853
local terms energy: -508.550259
where:
bonds (distance) C4'-P energy: -92.555
bonds (distance) P-C4' energy: -81.638
flat angles C4'-P-C4' energy: -109.035
flat angles P-C4'-P energy: -76.835
tors. eta vs tors. theta energy: -148.488
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: 3
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1532.139943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.139943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.859657 (E_RNA)
where:
Base-Base interactions energy: -1019.793
where: short stacking energy: -462.740
Base-Backbone interact. energy: -1.591
local terms energy: -512.475980
where:
bonds (distance) C4'-P energy: -94.672
bonds (distance) P-C4' energy: -89.298
flat angles C4'-P-C4' energy: -101.686
flat angles P-C4'-P energy: -80.477
tors. eta vs tors. theta energy: -146.343
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: 2
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1344.218117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.218117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.924353 (E_RNA)
where:
Base-Base interactions energy: -904.363
where: short stacking energy: -398.528
Base-Backbone interact. energy: -1.808
local terms energy: -438.753144
where:
bonds (distance) C4'-P energy: -68.190
bonds (distance) P-C4' energy: -92.138
flat angles C4'-P-C4' energy: -101.346
flat angles P-C4'-P energy: -60.541
tors. eta vs tors. theta energy: -116.537
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: 263
Temperature: 1.150000
Total energy: -1263.103915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.103915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.782274 (E_RNA)
where:
Base-Base interactions energy: -828.841
where: short stacking energy: -359.718
Base-Backbone interact. energy: -1.589
local terms energy: -434.352878
where:
bonds (distance) C4'-P energy: -85.500
bonds (distance) P-C4' energy: -90.681
flat angles C4'-P-C4' energy: -101.247
flat angles P-C4'-P energy: -63.728
tors. eta vs tors. theta energy: -93.198
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: 6
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -1242.969277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.969277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.974539 (E_RNA)
where:
Base-Base interactions energy: -830.105
where: short stacking energy: -347.282
Base-Backbone interact. energy: -1.050
local terms energy: -412.820066
where:
bonds (distance) C4'-P energy: -84.940
bonds (distance) P-C4' energy: -76.017
flat angles C4'-P-C4' energy: -93.363
flat angles P-C4'-P energy: -65.375
tors. eta vs tors. theta energy: -93.126
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: 4
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -1179.178487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.178487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.335869 (E_RNA)
where:
Base-Base interactions energy: -769.345
where: short stacking energy: -325.790
Base-Backbone interact. energy: 0.051
local terms energy: -411.041808
where:
bonds (distance) C4'-P energy: -86.275
bonds (distance) P-C4' energy: -91.141
flat angles C4'-P-C4' energy: -84.515
flat angles P-C4'-P energy: -59.304
tors. eta vs tors. theta energy: -89.807
Dist. restrs. and SS energy: 1.157 (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: 1
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -1059.204673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.204673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.969058 (E_RNA)
where:
Base-Base interactions energy: -682.585
where: short stacking energy: -275.492
Base-Backbone interact. energy: 0.994
local terms energy: -380.377626
where:
bonds (distance) C4'-P energy: -84.108
bonds (distance) P-C4' energy: -80.952
flat angles C4'-P-C4' energy: -101.874
flat angles P-C4'-P energy: -42.829
tors. eta vs tors. theta energy: -70.615
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: 10, replica: 7
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -1031.765171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.765171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.449890 (E_RNA)
where:
Base-Base interactions energy: -670.435
where: short stacking energy: -280.624
Base-Backbone interact. energy: 1.394
local terms energy: -364.408762
where:
bonds (distance) C4'-P energy: -81.504
bonds (distance) P-C4' energy: -79.342
flat angles C4'-P-C4' energy: -83.188
flat angles P-C4'-P energy: -56.815
tors. eta vs tors. theta energy: -63.561
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: 1, replica: 8
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1773.031187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.031187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1774.272308 (E_RNA)
where:
Base-Base interactions energy: -1226.620
where: short stacking energy: -517.833
Base-Backbone interact. energy: -1.336
local terms energy: -546.315861
where:
bonds (distance) C4'-P energy: -97.382
bonds (distance) P-C4' energy: -103.908
flat angles C4'-P-C4' energy: -103.969
flat angles P-C4'-P energy: -78.719
tors. eta vs tors. theta energy: -162.338
Dist. restrs. and SS energy: 1.241 (S_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: 264
Temperature: 0.950000
Total energy: -1641.049278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.049278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.271126 (E_RNA)
where:
Base-Base interactions energy: -1133.204
where: short stacking energy: -479.538
Base-Backbone interact. energy: -3.193
local terms energy: -505.874416
where:
bonds (distance) C4'-P energy: -95.857
bonds (distance) P-C4' energy: -88.536
flat angles C4'-P-C4' energy: -114.878
flat angles P-C4'-P energy: -62.853
tors. eta vs tors. theta energy: -143.751
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: 3, replica: 10
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1556.000128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.000128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.266041 (E_RNA)
where:
Base-Base interactions energy: -1068.692
where: short stacking energy: -435.643
Base-Backbone interact. energy: -0.736
local terms energy: -487.838276
where:
bonds (distance) C4'-P energy: -82.515
bonds (distance) P-C4' energy: -92.345
flat angles C4'-P-C4' energy: -107.680
flat angles P-C4'-P energy: -72.594
tors. eta vs tors. theta energy: -132.704
Dist. restrs. and SS energy: 1.266 (S_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: 264
Temperature: 1.050000
Total energy: -1455.505812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.505812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.537284 (E_RNA)
where:
Base-Base interactions energy: -979.160
where: short stacking energy: -406.001
Base-Backbone interact. energy: -0.149
local terms energy: -477.228690
where:
bonds (distance) C4'-P energy: -82.570
bonds (distance) P-C4' energy: -104.659
flat angles C4'-P-C4' energy: -103.309
flat angles P-C4'-P energy: -69.023
tors. eta vs tors. theta energy: -117.668
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: 5, replica: 2
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1343.378528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.378528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.239221 (E_RNA)
where:
Base-Base interactions energy: -902.199
where: short stacking energy: -392.791
Base-Backbone interact. energy: 0.462
local terms energy: -442.501844
where:
bonds (distance) C4'-P energy: -94.129
bonds (distance) P-C4' energy: -93.394
flat angles C4'-P-C4' energy: -93.139
flat angles P-C4'-P energy: -53.945
tors. eta vs tors. theta energy: -107.895
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: 6, replica: 5
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -1247.347745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.347745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.023357 (E_RNA)
where:
Base-Base interactions energy: -822.797
where: short stacking energy: -355.591
Base-Backbone interact. energy: -0.156
local terms energy: -425.070647
where:
bonds (distance) C4'-P energy: -87.521
bonds (distance) P-C4' energy: -91.807
flat angles C4'-P-C4' energy: -96.613
flat angles P-C4'-P energy: -50.633
tors. eta vs tors. theta energy: -98.497
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: 7, replica: 6
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -1244.173591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.173591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.238015 (E_RNA)
where:
Base-Base interactions energy: -835.210
where: short stacking energy: -361.121
Base-Backbone interact. energy: 0.375
local terms energy: -410.402990
where:
bonds (distance) C4'-P energy: -79.489
bonds (distance) P-C4' energy: -79.066
flat angles C4'-P-C4' energy: -94.480
flat angles P-C4'-P energy: -57.626
tors. eta vs tors. theta energy: -99.743
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: 8, replica: 4
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -1141.046327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.046327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.856222 (E_RNA)
where:
Base-Base interactions energy: -764.419
where: short stacking energy: -320.861
Base-Backbone interact. energy: -0.121
local terms energy: -379.316839
where:
bonds (distance) C4'-P energy: -68.112
bonds (distance) P-C4' energy: -88.769
flat angles C4'-P-C4' energy: -95.842
flat angles P-C4'-P energy: -53.602
tors. eta vs tors. theta energy: -72.992
Dist. restrs. and SS energy: 2.810 (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: 1
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -1072.222671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.222671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.037954 (E_RNA)
where:
Base-Base interactions energy: -719.041
where: short stacking energy: -303.297
Base-Backbone interact. energy: 1.814
local terms energy: -355.810754
where:
bonds (distance) C4'-P energy: -75.613
bonds (distance) P-C4' energy: -62.819
flat angles C4'-P-C4' energy: -84.478
flat angles P-C4'-P energy: -56.964
tors. eta vs tors. theta energy: -75.936
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: 10, replica: 7
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -1057.196852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.196852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.441329 (E_RNA)
where:
Base-Base interactions energy: -678.180
where: short stacking energy: -295.191
Base-Backbone interact. energy: -2.881
local terms energy: -377.381270
where:
bonds (distance) C4'-P energy: -82.504
bonds (distance) P-C4' energy: -94.836
flat angles C4'-P-C4' energy: -68.837
flat angles P-C4'-P energy: -51.710
tors. eta vs tors. theta energy: -79.495
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: 1, replica: 8
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1774.485118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1774.485118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1775.105211 (E_RNA)
where:
Base-Base interactions energy: -1240.554
where: short stacking energy: -522.965
Base-Backbone interact. energy: -1.478
local terms energy: -533.073326
where:
bonds (distance) C4'-P energy: -101.757
bonds (distance) P-C4' energy: -91.172
flat angles C4'-P-C4' energy: -112.092
flat angles P-C4'-P energy: -66.605
tors. eta vs tors. theta energy: -161.448
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: 2, replica: 9
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1655.005549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.005549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.754568 (E_RNA)
where:
Base-Base interactions energy: -1134.940
where: short stacking energy: -454.571
Base-Backbone interact. energy: -0.529
local terms energy: -520.284578
where:
bonds (distance) C4'-P energy: -99.850
bonds (distance) P-C4' energy: -97.188
flat angles C4'-P-C4' energy: -112.134
flat angles P-C4'-P energy: -73.105
tors. eta vs tors. theta energy: -138.008
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: 10
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1557.757468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.757468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.657205 (E_RNA)
where:
Base-Base interactions energy: -1059.594
where: short stacking energy: -450.674
Base-Backbone interact. energy: -1.108
local terms energy: -497.954816
where:
bonds (distance) C4'-P energy: -92.626
bonds (distance) P-C4' energy: -88.475
flat angles C4'-P-C4' energy: -108.563
flat angles P-C4'-P energy: -71.176
tors. eta vs tors. theta energy: -137.115
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: 4, replica: 3
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1499.696076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.696076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.945894 (E_RNA)
where:
Base-Base interactions energy: -1016.884
where: short stacking energy: -438.749
Base-Backbone interact. energy: -2.598
local terms energy: -481.464295
where:
bonds (distance) C4'-P energy: -78.499
bonds (distance) P-C4' energy: -101.437
flat angles C4'-P-C4' energy: -98.440
flat angles P-C4'-P energy: -65.208
tors. eta vs tors. theta energy: -137.880
Dist. restrs. and SS energy: 1.250 (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: 265
Temperature: 1.100000
Total energy: -1382.217579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.217579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.637926 (E_RNA)
where:
Base-Base interactions energy: -916.898
where: short stacking energy: -398.394
Base-Backbone interact. energy: -1.625
local terms energy: -465.114678
where:
bonds (distance) C4'-P energy: -92.987
bonds (distance) P-C4' energy: -96.246
flat angles C4'-P-C4' energy: -92.295
flat angles P-C4'-P energy: -63.807
tors. eta vs tors. theta energy: -119.780
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: 6, replica: 6
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1251.810474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.810474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.852382 (E_RNA)
where:
Base-Base interactions energy: -803.188
where: short stacking energy: -348.092
Base-Backbone interact. energy: 1.388
local terms energy: -451.052747
where:
bonds (distance) C4'-P energy: -96.766
bonds (distance) P-C4' energy: -101.845
flat angles C4'-P-C4' energy: -96.220
flat angles P-C4'-P energy: -68.264
tors. eta vs tors. theta energy: -87.958
Dist. restrs. and SS energy: 1.042 (S_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: -1221.242646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.242646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.320931 (E_RNA)
where:
Base-Base interactions energy: -799.398
where: short stacking energy: -339.752
Base-Backbone interact. energy: -1.517
local terms energy: -421.405500
where:
bonds (distance) C4'-P energy: -85.082
bonds (distance) P-C4' energy: -89.048
flat angles C4'-P-C4' energy: -100.499
flat angles P-C4'-P energy: -48.392
tors. eta vs tors. theta energy: -98.385
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: 8, replica: 4
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -1171.273012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.273012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.546413 (E_RNA)
where:
Base-Base interactions energy: -788.068
where: short stacking energy: -326.522
Base-Backbone interact. energy: -0.713
local terms energy: -383.765636
where:
bonds (distance) C4'-P energy: -86.831
bonds (distance) P-C4' energy: -66.567
flat angles C4'-P-C4' energy: -95.862
flat angles P-C4'-P energy: -58.229
tors. eta vs tors. theta energy: -76.277
Dist. restrs. and SS energy: 1.273 (S_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: 265
Temperature: 1.300000
Total energy: -1087.989483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.989483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.770218 (E_RNA)
where:
Base-Base interactions energy: -705.114
where: short stacking energy: -301.022
Base-Backbone interact. energy: -0.504
local terms energy: -383.151798
where:
bonds (distance) C4'-P energy: -92.495
bonds (distance) P-C4' energy: -88.542
flat angles C4'-P-C4' energy: -74.181
flat angles P-C4'-P energy: -47.210
tors. eta vs tors. theta energy: -80.723
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: 10, replica: 7
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -1031.700659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.700659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.894694 (E_RNA)
where:
Base-Base interactions energy: -676.061
where: short stacking energy: -286.970
Base-Backbone interact. energy: 1.438
local terms energy: -358.271777
where:
bonds (distance) C4'-P energy: -92.415
bonds (distance) P-C4' energy: -62.777
flat angles C4'-P-C4' energy: -77.661
flat angles P-C4'-P energy: -54.673
tors. eta vs tors. theta energy: -70.745
Dist. restrs. and SS energy: 1.194 (S_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: 266
Temperature: 0.900000
Total energy: -1759.669431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.669431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.866158 (E_RNA)
where:
Base-Base interactions energy: -1231.951
where: short stacking energy: -512.923
Base-Backbone interact. energy: -2.309
local terms energy: -525.606158
where:
bonds (distance) C4'-P energy: -97.461
bonds (distance) P-C4' energy: -96.565
flat angles C4'-P-C4' energy: -112.262
flat angles P-C4'-P energy: -60.170
tors. eta vs tors. theta energy: -159.149
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: 2, replica: 9
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1624.373424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.373424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.277081 (E_RNA)
where:
Base-Base interactions energy: -1120.518
where: short stacking energy: -496.844
Base-Backbone interact. energy: 1.128
local terms energy: -505.886622
where:
bonds (distance) C4'-P energy: -77.246
bonds (distance) P-C4' energy: -99.538
flat angles C4'-P-C4' energy: -109.348
flat angles P-C4'-P energy: -74.952
tors. eta vs tors. theta energy: -144.803
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: 3, replica: 10
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1560.372778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.372778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.506458 (E_RNA)
where:
Base-Base interactions energy: -1061.122
where: short stacking energy: -448.907
Base-Backbone interact. energy: 0.923
local terms energy: -501.307453
where:
bonds (distance) C4'-P energy: -82.381
bonds (distance) P-C4' energy: -102.775
flat angles C4'-P-C4' energy: -107.324
flat angles P-C4'-P energy: -68.966
tors. eta vs tors. theta energy: -139.862
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: 4, replica: 3
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1493.600778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.600778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.142067 (E_RNA)
where:
Base-Base interactions energy: -994.544
where: short stacking energy: -453.921
Base-Backbone interact. energy: -1.961
local terms energy: -497.637367
where:
bonds (distance) C4'-P energy: -95.269
bonds (distance) P-C4' energy: -91.607
flat angles C4'-P-C4' energy: -102.055
flat angles P-C4'-P energy: -62.054
tors. eta vs tors. theta energy: -146.653
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: 2
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1350.105626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.105626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.277283 (E_RNA)
where:
Base-Base interactions energy: -888.619
where: short stacking energy: -383.570
Base-Backbone interact. energy: -1.452
local terms energy: -462.206455
where:
bonds (distance) C4'-P energy: -84.248
bonds (distance) P-C4' energy: -85.363
flat angles C4'-P-C4' energy: -109.909
flat angles P-C4'-P energy: -63.285
tors. eta vs tors. theta energy: -119.401
Dist. restrs. and SS energy: 2.172 (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: 6
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -1329.705191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.705191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.027622 (E_RNA)
where:
Base-Base interactions energy: -889.276
where: short stacking energy: -409.168
Base-Backbone interact. energy: -0.126
local terms energy: -441.625612
where:
bonds (distance) C4'-P energy: -83.054
bonds (distance) P-C4' energy: -83.548
flat angles C4'-P-C4' energy: -93.395
flat angles P-C4'-P energy: -65.887
tors. eta vs tors. theta energy: -115.741
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: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -1232.528507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.528507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.904859 (E_RNA)
where:
Base-Base interactions energy: -824.844
where: short stacking energy: -342.942
Base-Backbone interact. energy: 0.173
local terms energy: -409.234235
where:
bonds (distance) C4'-P energy: -78.567
bonds (distance) P-C4' energy: -89.762
flat angles C4'-P-C4' energy: -86.513
flat angles P-C4'-P energy: -54.719
tors. eta vs tors. theta energy: -99.672
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: 8, replica: 5
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -1187.113070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.113070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.732106 (E_RNA)
where:
Base-Base interactions energy: -765.740
where: short stacking energy: -318.210
Base-Backbone interact. energy: -0.407
local terms energy: -422.584878
where:
bonds (distance) C4'-P energy: -83.342
bonds (distance) P-C4' energy: -94.862
flat angles C4'-P-C4' energy: -88.221
flat angles P-C4'-P energy: -66.636
tors. eta vs tors. theta energy: -89.523
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: 9, replica: 1
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -1013.389788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.389788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.633456 (E_RNA)
where:
Base-Base interactions energy: -648.720
where: short stacking energy: -266.574
Base-Backbone interact. energy: -2.049
local terms energy: -365.863996
where:
bonds (distance) C4'-P energy: -93.717
bonds (distance) P-C4' energy: -70.985
flat angles C4'-P-C4' energy: -79.796
flat angles P-C4'-P energy: -60.083
tors. eta vs tors. theta energy: -61.282
Dist. restrs. and SS energy: 3.244 (S_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: 266
Temperature: 1.350000
Total energy: -1002.476490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.476490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.980505 (E_RNA)
where:
Base-Base interactions energy: -635.575
where: short stacking energy: -251.168
Base-Backbone interact. energy: -2.207
local terms energy: -366.198692
where:
bonds (distance) C4'-P energy: -89.203
bonds (distance) P-C4' energy: -85.119
flat angles C4'-P-C4' energy: -85.114
flat angles P-C4'-P energy: -50.578
tors. eta vs tors. theta energy: -56.185
Dist. restrs. and SS energy: 1.504 (S_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: 267
Temperature: 0.900000
Total energy: -1726.099852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.099852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.603283 (E_RNA)
where:
Base-Base interactions energy: -1202.002
where: short stacking energy: -513.177
Base-Backbone interact. energy: -1.915
local terms energy: -523.686049
where:
bonds (distance) C4'-P energy: -97.494
bonds (distance) P-C4' energy: -97.550
flat angles C4'-P-C4' energy: -110.586
flat angles P-C4'-P energy: -65.546
tors. eta vs tors. theta energy: -152.510
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: 2, replica: 9
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1648.879903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.879903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.320174 (E_RNA)
where:
Base-Base interactions energy: -1131.386
where: short stacking energy: -505.100
Base-Backbone interact. energy: -1.699
local terms energy: -516.235585
where:
bonds (distance) C4'-P energy: -88.074
bonds (distance) P-C4' energy: -94.153
flat angles C4'-P-C4' energy: -112.232
flat angles P-C4'-P energy: -72.864
tors. eta vs tors. theta energy: -148.913
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: 10
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1595.447867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.447867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.464243 (E_RNA)
where:
Base-Base interactions energy: -1072.732
where: short stacking energy: -472.832
Base-Backbone interact. energy: 1.058
local terms energy: -525.790637
where:
bonds (distance) C4'-P energy: -92.083
bonds (distance) P-C4' energy: -94.915
flat angles C4'-P-C4' energy: -114.086
flat angles P-C4'-P energy: -71.669
tors. eta vs tors. theta energy: -153.038
Dist. restrs. and SS energy: 2.016 (S_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: 267
Temperature: 1.050000
Total energy: -1484.020489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.020489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.195688 (E_RNA)
where:
Base-Base interactions energy: -999.118
where: short stacking energy: -448.048
Base-Backbone interact. energy: -2.912
local terms energy: -483.165213
where:
bonds (distance) C4'-P energy: -90.803
bonds (distance) P-C4' energy: -100.345
flat angles C4'-P-C4' energy: -102.879
flat angles P-C4'-P energy: -65.242
tors. eta vs tors. theta energy: -123.896
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: 5, replica: 2
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1370.909163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.909163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.091820 (E_RNA)
where:
Base-Base interactions energy: -900.929
where: short stacking energy: -394.011
Base-Backbone interact. energy: -0.175
local terms energy: -470.987878
where:
bonds (distance) C4'-P energy: -87.369
bonds (distance) P-C4' energy: -87.097
flat angles C4'-P-C4' energy: -102.401
flat angles P-C4'-P energy: -72.645
tors. eta vs tors. theta energy: -121.475
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: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1357.118120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.118120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.204376 (E_RNA)
where:
Base-Base interactions energy: -919.466
where: short stacking energy: -402.367
Base-Backbone interact. energy: -1.755
local terms energy: -436.982607
where:
bonds (distance) C4'-P energy: -79.981
bonds (distance) P-C4' energy: -84.630
flat angles C4'-P-C4' energy: -99.864
flat angles P-C4'-P energy: -74.380
tors. eta vs tors. theta energy: -98.127
Dist. restrs. and SS energy: 1.086 (S_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: 267
Temperature: 1.200000
Total energy: -1247.162666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.162666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.575748 (E_RNA)
where:
Base-Base interactions energy: -829.925
where: short stacking energy: -352.301
Base-Backbone interact. energy: 0.771
local terms energy: -419.422252
where:
bonds (distance) C4'-P energy: -90.247
bonds (distance) P-C4' energy: -86.234
flat angles C4'-P-C4' energy: -86.077
flat angles P-C4'-P energy: -64.316
tors. eta vs tors. theta energy: -92.548
Dist. restrs. and SS energy: 1.413 (S_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: 267
Temperature: 1.250000
Total energy: -1211.655908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.655908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.927400 (E_RNA)
where:
Base-Base interactions energy: -796.238
where: short stacking energy: -332.441
Base-Backbone interact. energy: -0.521
local terms energy: -416.167708
where:
bonds (distance) C4'-P energy: -67.969
bonds (distance) P-C4' energy: -102.930
flat angles C4'-P-C4' energy: -98.399
flat angles P-C4'-P energy: -54.888
tors. eta vs tors. theta energy: -91.981
Dist. restrs. and SS energy: 1.271 (S_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: 267
Temperature: 1.300000
Total energy: -1040.673281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.673281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.973133 (E_RNA)
where:
Base-Base interactions energy: -697.219
where: short stacking energy: -291.972
Base-Backbone interact. energy: -0.410
local terms energy: -345.344218
where:
bonds (distance) C4'-P energy: -79.183
bonds (distance) P-C4' energy: -69.041
flat angles C4'-P-C4' energy: -67.823
flat angles P-C4'-P energy: -51.074
tors. eta vs tors. theta energy: -78.224
Dist. restrs. and SS energy: 2.300 (S_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: 267
Temperature: 1.350000
Total energy: -1006.366243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.366243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.806010 (E_RNA)
where:
Base-Base interactions energy: -660.213
where: short stacking energy: -278.522
Base-Backbone interact. energy: -0.609
local terms energy: -346.984136
where:
bonds (distance) C4'-P energy: -69.026
bonds (distance) P-C4' energy: -84.697
flat angles C4'-P-C4' energy: -82.978
flat angles P-C4'-P energy: -48.353
tors. eta vs tors. theta energy: -61.931
Dist. restrs. and SS energy: 1.440 (S_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: 268
Temperature: 0.900000
Total energy: -1758.488902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1758.488902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.270957 (E_RNA)
where:
Base-Base interactions energy: -1225.672
where: short stacking energy: -521.313
Base-Backbone interact. energy: -1.232
local terms energy: -533.367060
where:
bonds (distance) C4'-P energy: -102.997
bonds (distance) P-C4' energy: -87.786
flat angles C4'-P-C4' energy: -111.076
flat angles P-C4'-P energy: -72.420
tors. eta vs tors. theta energy: -159.088
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: 2, replica: 9
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1624.243456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.243456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.370483 (E_RNA)
where:
Base-Base interactions energy: -1108.850
where: short stacking energy: -501.288
Base-Backbone interact. energy: 2.844
local terms energy: -519.364764
where:
bonds (distance) C4'-P energy: -84.718
bonds (distance) P-C4' energy: -97.426
flat angles C4'-P-C4' energy: -112.715
flat angles P-C4'-P energy: -76.406
tors. eta vs tors. theta energy: -148.100
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: 3, replica: 10
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1607.306213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.306213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.519271 (E_RNA)
where:
Base-Base interactions energy: -1081.091
where: short stacking energy: -481.886
Base-Backbone interact. energy: -0.309
local terms energy: -527.119084
where:
bonds (distance) C4'-P energy: -94.397
bonds (distance) P-C4' energy: -102.526
flat angles C4'-P-C4' energy: -103.119
flat angles P-C4'-P energy: -87.912
tors. eta vs tors. theta energy: -139.165
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: 4, replica: 3
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1502.500398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.500398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.247554 (E_RNA)
where:
Base-Base interactions energy: -1015.974
where: short stacking energy: -459.934
Base-Backbone interact. energy: 0.744
local terms energy: -488.017531
where:
bonds (distance) C4'-P energy: -91.410
bonds (distance) P-C4' energy: -92.198
flat angles C4'-P-C4' energy: -94.996
flat angles P-C4'-P energy: -66.162
tors. eta vs tors. theta energy: -143.252
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: 5, replica: 2
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1335.981351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.981351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.397868 (E_RNA)
where:
Base-Base interactions energy: -899.055
where: short stacking energy: -399.560
Base-Backbone interact. energy: -3.089
local terms energy: -435.253922
where:
bonds (distance) C4'-P energy: -83.394
bonds (distance) P-C4' energy: -80.809
flat angles C4'-P-C4' energy: -92.654
flat angles P-C4'-P energy: -69.193
tors. eta vs tors. theta energy: -109.204
Dist. restrs. and SS energy: 1.417 (S_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: 268
Temperature: 1.150000
Total energy: -1332.271055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.271055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.731130 (E_RNA)
where:
Base-Base interactions energy: -877.625
where: short stacking energy: -385.501
Base-Backbone interact. energy: -0.340
local terms energy: -455.766136
where:
bonds (distance) C4'-P energy: -89.965
bonds (distance) P-C4' energy: -94.143
flat angles C4'-P-C4' energy: -95.058
flat angles P-C4'-P energy: -67.948
tors. eta vs tors. theta energy: -108.653
Dist. restrs. and SS energy: 1.460 (S_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: 268
Temperature: 1.200000
Total energy: -1202.537202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.537202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.000243 (E_RNA)
where:
Base-Base interactions energy: -802.786
where: short stacking energy: -362.722
Base-Backbone interact. energy: -1.002
local terms energy: -401.212605
where:
bonds (distance) C4'-P energy: -87.234
bonds (distance) P-C4' energy: -81.936
flat angles C4'-P-C4' energy: -82.118
flat angles P-C4'-P energy: -50.419
tors. eta vs tors. theta energy: -99.506
Dist. restrs. and SS energy: 2.463 (S_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: 268
Temperature: 1.250000
Total energy: -1205.207743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.965677 (E_RNA)
where:
Base-Base interactions energy: -817.842
where: short stacking energy: -336.122
Base-Backbone interact. energy: 2.327
local terms energy: -391.450089
where:
bonds (distance) C4'-P energy: -87.386
bonds (distance) P-C4' energy: -71.556
flat angles C4'-P-C4' energy: -89.473
flat angles P-C4'-P energy: -53.484
tors. eta vs tors. theta energy: -89.552
Dist. restrs. and SS energy: 1.758 (S_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: 268
Temperature: 1.300000
Total energy: -1074.935497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.935497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.670496 (E_RNA)
where:
Base-Base interactions energy: -717.409
where: short stacking energy: -313.933
Base-Backbone interact. energy: 1.122
local terms energy: -360.382672
where:
bonds (distance) C4'-P energy: -84.641
bonds (distance) P-C4' energy: -72.876
flat angles C4'-P-C4' energy: -88.342
flat angles P-C4'-P energy: -38.819
tors. eta vs tors. theta energy: -75.705
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: 10, replica: 1
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -1029.572930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.572930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.069054 (E_RNA)
where:
Base-Base interactions energy: -681.071
where: short stacking energy: -306.740
Base-Backbone interact. energy: -2.707
local terms energy: -348.291492
where:
bonds (distance) C4'-P energy: -65.164
bonds (distance) P-C4' energy: -82.689
flat angles C4'-P-C4' energy: -74.848
flat angles P-C4'-P energy: -52.688
tors. eta vs tors. theta energy: -72.901
Dist. restrs. and SS energy: 2.496 (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: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1761.642861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.642861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1762.505961 (E_RNA)
where:
Base-Base interactions energy: -1225.304
where: short stacking energy: -524.732
Base-Backbone interact. energy: -0.395
local terms energy: -536.806700
where:
bonds (distance) C4'-P energy: -93.389
bonds (distance) P-C4' energy: -101.408
flat angles C4'-P-C4' energy: -112.492
flat angles P-C4'-P energy: -74.809
tors. eta vs tors. theta energy: -154.710
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: 10
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1636.940248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.940248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.545397 (E_RNA)
where:
Base-Base interactions energy: -1124.700
where: short stacking energy: -504.990
Base-Backbone interact. energy: -0.145
local terms energy: -512.700739
where:
bonds (distance) C4'-P energy: -81.736
bonds (distance) P-C4' energy: -90.097
flat angles C4'-P-C4' energy: -117.887
flat angles P-C4'-P energy: -79.802
tors. eta vs tors. theta energy: -143.179
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: 3, replica: 9
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1571.365665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.365665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.069179 (E_RNA)
where:
Base-Base interactions energy: -1083.975
where: short stacking energy: -473.646
Base-Backbone interact. energy: -0.860
local terms energy: -489.234649
where:
bonds (distance) C4'-P energy: -98.496
bonds (distance) P-C4' energy: -74.178
flat angles C4'-P-C4' energy: -117.502
flat angles P-C4'-P energy: -59.713
tors. eta vs tors. theta energy: -139.346
Dist. restrs. and SS energy: 2.704 (S_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: 269
Temperature: 1.050000
Total energy: -1462.498684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.498684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.540411 (E_RNA)
where:
Base-Base interactions energy: -972.775
where: short stacking energy: -438.586
Base-Backbone interact. energy: -2.955
local terms energy: -487.810281
where:
bonds (distance) C4'-P energy: -81.582
bonds (distance) P-C4' energy: -96.266
flat angles C4'-P-C4' energy: -103.649
flat angles P-C4'-P energy: -70.842
tors. eta vs tors. theta energy: -135.471
Dist. restrs. and SS energy: 1.042 (S_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: 269
Temperature: 1.100000
Total energy: -1333.728757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.728757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.363776 (E_RNA)
where:
Base-Base interactions energy: -871.764
where: short stacking energy: -391.188
Base-Backbone interact. energy: -0.234
local terms energy: -463.365990
where:
bonds (distance) C4'-P energy: -90.572
bonds (distance) P-C4' energy: -99.453
flat angles C4'-P-C4' energy: -99.912
flat angles P-C4'-P energy: -56.410
tors. eta vs tors. theta energy: -117.019
Dist. restrs. and SS energy: 1.635 (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: 5
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -1277.636701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.636701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.536248 (E_RNA)
where:
Base-Base interactions energy: -839.004
where: short stacking energy: -381.104
Base-Backbone interact. energy: -0.511
local terms energy: -440.021690
where:
bonds (distance) C4'-P energy: -80.138
bonds (distance) P-C4' energy: -90.543
flat angles C4'-P-C4' energy: -91.033
flat angles P-C4'-P energy: -69.497
tors. eta vs tors. theta energy: -108.811
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: 7, replica: 6
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -1221.571117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.571117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.043892 (E_RNA)
where:
Base-Base interactions energy: -838.367
where: short stacking energy: -374.728
Base-Backbone interact. energy: -2.653
local terms energy: -382.023989
where:
bonds (distance) C4'-P energy: -59.474
bonds (distance) P-C4' energy: -78.914
flat angles C4'-P-C4' energy: -93.386
flat angles P-C4'-P energy: -46.728
tors. eta vs tors. theta energy: -103.522
Dist. restrs. and SS energy: 1.473 (S_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: 269
Temperature: 1.250000
Total energy: -1222.586899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.586899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.570469 (E_RNA)
where:
Base-Base interactions energy: -813.598
where: short stacking energy: -342.838
Base-Backbone interact. energy: -1.674
local terms energy: -408.298782
where:
bonds (distance) C4'-P energy: -81.456
bonds (distance) P-C4' energy: -70.070
flat angles C4'-P-C4' energy: -92.170
flat angles P-C4'-P energy: -66.668
tors. eta vs tors. theta energy: -97.935
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: 9, replica: 7
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -1108.106124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.106124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.274321 (E_RNA)
where:
Base-Base interactions energy: -733.398
where: short stacking energy: -284.738
Base-Backbone interact. energy: -0.541
local terms energy: -375.335239
where:
bonds (distance) C4'-P energy: -77.592
bonds (distance) P-C4' energy: -85.689
flat angles C4'-P-C4' energy: -89.055
flat angles P-C4'-P energy: -51.707
tors. eta vs tors. theta energy: -71.293
Dist. restrs. and SS energy: 1.168 (S_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: 269
Temperature: 1.350000
Total energy: -1004.612010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.612010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.123996 (E_RNA)
where:
Base-Base interactions energy: -643.236
where: short stacking energy: -271.594
Base-Backbone interact. energy: 0.645
local terms energy: -364.533087
where:
bonds (distance) C4'-P energy: -77.266
bonds (distance) P-C4' energy: -86.660
flat angles C4'-P-C4' energy: -90.491
flat angles P-C4'-P energy: -45.835
tors. eta vs tors. theta energy: -64.282
Dist. restrs. and SS energy: 2.512 (S_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: 270
Temperature: 0.900000
Total energy: -1765.821800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1765.821800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1767.366115 (E_RNA)
where:
Base-Base interactions energy: -1219.512
where: short stacking energy: -543.261
Base-Backbone interact. energy: 1.162
local terms energy: -549.016230
where:
bonds (distance) C4'-P energy: -103.778
bonds (distance) P-C4' energy: -84.707
flat angles C4'-P-C4' energy: -114.753
flat angles P-C4'-P energy: -84.698
tors. eta vs tors. theta energy: -161.079
Dist. restrs. and SS energy: 1.544 (S_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: 270
Temperature: 0.950000
Total energy: -1629.800254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.800254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.846897 (E_RNA)
where:
Base-Base interactions energy: -1104.080
where: short stacking energy: -492.293
Base-Backbone interact. energy: 0.185
local terms energy: -526.951143
where:
bonds (distance) C4'-P energy: -90.150
bonds (distance) P-C4' energy: -96.476
flat angles C4'-P-C4' energy: -114.335
flat angles P-C4'-P energy: -76.544
tors. eta vs tors. theta energy: -149.447
Dist. restrs. and SS energy: 1.047 (S_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: 270
Temperature: 1.000000
Total energy: -1552.573078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.573078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.427320 (E_RNA)
where:
Base-Base interactions energy: -1063.193
where: short stacking energy: -460.005
Base-Backbone interact. energy: -0.842
local terms energy: -489.392512
where:
bonds (distance) C4'-P energy: -83.299
bonds (distance) P-C4' energy: -97.184
flat angles C4'-P-C4' energy: -112.491
flat angles P-C4'-P energy: -68.038
tors. eta vs tors. theta energy: -128.380
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: 3
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1480.739939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.739939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.000103 (E_RNA)
where:
Base-Base interactions energy: -1009.375
where: short stacking energy: -429.560
Base-Backbone interact. energy: -2.541
local terms energy: -470.083341
where:
bonds (distance) C4'-P energy: -74.821
bonds (distance) P-C4' energy: -83.352
flat angles C4'-P-C4' energy: -106.184
flat angles P-C4'-P energy: -59.820
tors. eta vs tors. theta energy: -145.906
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: 5, replica: 2
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1361.286400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.286400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.628637 (E_RNA)
where:
Base-Base interactions energy: -894.702
where: short stacking energy: -415.083
Base-Backbone interact. energy: -0.532
local terms energy: -466.394402
where:
bonds (distance) C4'-P energy: -88.961
bonds (distance) P-C4' energy: -79.494
flat angles C4'-P-C4' energy: -103.995
flat angles P-C4'-P energy: -70.826
tors. eta vs tors. theta energy: -123.119
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: 6, replica: 5
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1254.498399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.498399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.006982 (E_RNA)
where:
Base-Base interactions energy: -824.784
where: short stacking energy: -357.080
Base-Backbone interact. energy: -1.269
local terms energy: -429.953409
where:
bonds (distance) C4'-P energy: -77.139
bonds (distance) P-C4' energy: -91.163
flat angles C4'-P-C4' energy: -95.136
flat angles P-C4'-P energy: -66.557
tors. eta vs tors. theta energy: -99.958
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: 270
Temperature: 1.200000
Total energy: -1229.356496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.356496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.668849 (E_RNA)
where:
Base-Base interactions energy: -823.762
where: short stacking energy: -340.939
Base-Backbone interact. energy: -3.047
local terms energy: -403.860327
where:
bonds (distance) C4'-P energy: -81.393
bonds (distance) P-C4' energy: -68.160
flat angles C4'-P-C4' energy: -94.708
flat angles P-C4'-P energy: -60.638
tors. eta vs tors. theta energy: -98.961
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: 4
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -1188.457079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.457079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.621907 (E_RNA)
where:
Base-Base interactions energy: -799.630
where: short stacking energy: -319.005
Base-Backbone interact. energy: 0.111
local terms energy: -390.102566
where:
bonds (distance) C4'-P energy: -92.473
bonds (distance) P-C4' energy: -84.565
flat angles C4'-P-C4' energy: -92.439
flat angles P-C4'-P energy: -42.341
tors. eta vs tors. theta energy: -78.284
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: 9, replica: 7
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -1126.231932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.231932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.769154 (E_RNA)
where:
Base-Base interactions energy: -753.567
where: short stacking energy: -307.560
Base-Backbone interact. energy: 0.848
local terms energy: -376.049856
where:
bonds (distance) C4'-P energy: -84.025
bonds (distance) P-C4' energy: -73.746
flat angles C4'-P-C4' energy: -87.763
flat angles P-C4'-P energy: -53.566
tors. eta vs tors. theta energy: -76.950
Dist. restrs. and SS energy: 2.537 (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: 1
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -1014.506562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.506562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.604290 (E_RNA)
where:
Base-Base interactions energy: -669.438
where: short stacking energy: -288.586
Base-Backbone interact. energy: 3.597
local terms energy: -351.763735
where:
bonds (distance) C4'-P energy: -73.784
bonds (distance) P-C4' energy: -84.005
flat angles C4'-P-C4' energy: -82.192
flat angles P-C4'-P energy: -48.007
tors. eta vs tors. theta energy: -63.776
Dist. restrs. and SS energy: 3.098 (S_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: 271
Temperature: 0.900000
Total energy: -1734.364089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.364089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1736.431167 (E_RNA)
where:
Base-Base interactions energy: -1200.341
where: short stacking energy: -523.947
Base-Backbone interact. energy: 3.315
local terms energy: -539.404920
where:
bonds (distance) C4'-P energy: -95.390
bonds (distance) P-C4' energy: -97.586
flat angles C4'-P-C4' energy: -117.772
flat angles P-C4'-P energy: -67.090
tors. eta vs tors. theta energy: -161.567
Dist. restrs. and SS energy: 2.067 (S_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: 271
Temperature: 0.950000
Total energy: -1642.538187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.538187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.867697 (E_RNA)
where:
Base-Base interactions energy: -1109.248
where: short stacking energy: -472.781
Base-Backbone interact. energy: -1.112
local terms energy: -533.508271
where:
bonds (distance) C4'-P energy: -99.330
bonds (distance) P-C4' energy: -95.070
flat angles C4'-P-C4' energy: -111.007
flat angles P-C4'-P energy: -81.579
tors. eta vs tors. theta energy: -146.523
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: 3, replica: 9
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1560.193858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.193858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.409253 (E_RNA)
where:
Base-Base interactions energy: -1070.429
where: short stacking energy: -451.014
Base-Backbone interact. energy: -0.369
local terms energy: -490.610656
where:
bonds (distance) C4'-P energy: -101.069
bonds (distance) P-C4' energy: -87.593
flat angles C4'-P-C4' energy: -92.153
flat angles P-C4'-P energy: -76.885
tors. eta vs tors. theta energy: -132.911
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: 4, replica: 3
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1474.525792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.525792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.244119 (E_RNA)
where:
Base-Base interactions energy: -969.975
where: short stacking energy: -431.165
Base-Backbone interact. energy: -0.471
local terms energy: -506.798066
where:
bonds (distance) C4'-P energy: -97.461
bonds (distance) P-C4' energy: -96.523
flat angles C4'-P-C4' energy: -104.911
flat angles P-C4'-P energy: -66.818
tors. eta vs tors. theta energy: -141.085
Dist. restrs. and SS energy: 2.718 (S_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: 271
Temperature: 1.100000
Total energy: -1374.363478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.363478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.039062 (E_RNA)
where:
Base-Base interactions energy: -927.846
where: short stacking energy: -399.119
Base-Backbone interact. energy: 1.528
local terms energy: -448.721478
where:
bonds (distance) C4'-P energy: -74.193
bonds (distance) P-C4' energy: -84.593
flat angles C4'-P-C4' energy: -100.388
flat angles P-C4'-P energy: -70.306
tors. eta vs tors. theta energy: -119.242
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: 5
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1221.066613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.066613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.640936 (E_RNA)
where:
Base-Base interactions energy: -804.530
where: short stacking energy: -356.845
Base-Backbone interact. energy: 0.245
local terms energy: -419.356549
where:
bonds (distance) C4'-P energy: -83.646
bonds (distance) P-C4' energy: -91.568
flat angles C4'-P-C4' energy: -85.847
flat angles P-C4'-P energy: -58.451
tors. eta vs tors. theta energy: -99.845
Dist. restrs. and SS energy: 2.574 (S_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: 271
Temperature: 1.200000
Total energy: -1228.762238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.762238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.393221 (E_RNA)
where:
Base-Base interactions energy: -831.548
where: short stacking energy: -353.283
Base-Backbone interact. energy: 0.600
local terms energy: -399.446100
where:
bonds (distance) C4'-P energy: -80.067
bonds (distance) P-C4' energy: -80.870
flat angles C4'-P-C4' energy: -95.489
flat angles P-C4'-P energy: -58.469
tors. eta vs tors. theta energy: -84.551
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: 4
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -1193.075179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.075179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.188932 (E_RNA)
where:
Base-Base interactions energy: -797.922
where: short stacking energy: -345.262
Base-Backbone interact. energy: 1.064
local terms energy: -397.330859
where:
bonds (distance) C4'-P energy: -75.865
bonds (distance) P-C4' energy: -77.510
flat angles C4'-P-C4' energy: -91.997
flat angles P-C4'-P energy: -57.091
tors. eta vs tors. theta energy: -94.869
Dist. restrs. and SS energy: 1.114 (S_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: 271
Temperature: 1.300000
Total energy: -1130.237298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.237298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.509229 (E_RNA)
where:
Base-Base interactions energy: -753.998
where: short stacking energy: -331.727
Base-Backbone interact. energy: -1.624
local terms energy: -375.887758
where:
bonds (distance) C4'-P energy: -75.199
bonds (distance) P-C4' energy: -68.938
flat angles C4'-P-C4' energy: -92.223
flat angles P-C4'-P energy: -45.821
tors. eta vs tors. theta energy: -93.707
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: 10, replica: 1
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -1026.937648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.937648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.476694 (E_RNA)
where:
Base-Base interactions energy: -635.056
where: short stacking energy: -275.509
Base-Backbone interact. energy: -0.742
local terms energy: -393.679069
where:
bonds (distance) C4'-P energy: -95.693
bonds (distance) P-C4' energy: -90.773
flat angles C4'-P-C4' energy: -70.562
flat angles P-C4'-P energy: -62.155
tors. eta vs tors. theta energy: -74.497
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: 1, replica: 8
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1744.507809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1744.507809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1745.744082 (E_RNA)
where:
Base-Base interactions energy: -1219.767
where: short stacking energy: -516.682
Base-Backbone interact. energy: -0.781
local terms energy: -525.196447
where:
bonds (distance) C4'-P energy: -89.062
bonds (distance) P-C4' energy: -103.339
flat angles C4'-P-C4' energy: -108.241
flat angles P-C4'-P energy: -68.599
tors. eta vs tors. theta energy: -155.956
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: 2, replica: 10
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1657.545544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.545544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.170295 (E_RNA)
where:
Base-Base interactions energy: -1159.880
where: short stacking energy: -501.075
Base-Backbone interact. energy: 0.418
local terms energy: -498.708105
where:
bonds (distance) C4'-P energy: -102.935
bonds (distance) P-C4' energy: -71.749
flat angles C4'-P-C4' energy: -103.321
flat angles P-C4'-P energy: -67.101
tors. eta vs tors. theta energy: -153.602
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: 3, replica: 9
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1591.190801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.190801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.701738 (E_RNA)
where:
Base-Base interactions energy: -1110.488
where: short stacking energy: -470.630
Base-Backbone interact. energy: 0.205
local terms energy: -482.418491
where:
bonds (distance) C4'-P energy: -89.609
bonds (distance) P-C4' energy: -81.806
flat angles C4'-P-C4' energy: -105.526
flat angles P-C4'-P energy: -71.320
tors. eta vs tors. theta energy: -134.157
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: 3
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1485.615849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.615849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.535300 (E_RNA)
where:
Base-Base interactions energy: -1017.475
where: short stacking energy: -452.861
Base-Backbone interact. energy: 0.546
local terms energy: -470.606262
where:
bonds (distance) C4'-P energy: -79.993
bonds (distance) P-C4' energy: -90.787
flat angles C4'-P-C4' energy: -92.303
flat angles P-C4'-P energy: -70.560
tors. eta vs tors. theta energy: -136.963
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: 5, replica: 2
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1372.997735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.997735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.155601 (E_RNA)
where:
Base-Base interactions energy: -910.557
where: short stacking energy: -402.879
Base-Backbone interact. energy: -3.174
local terms energy: -460.425198
where:
bonds (distance) C4'-P energy: -83.820
bonds (distance) P-C4' energy: -86.838
flat angles C4'-P-C4' energy: -97.918
flat angles P-C4'-P energy: -67.480
tors. eta vs tors. theta energy: -124.369
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: 6, replica: 5
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -1239.959565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.959565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.875085 (E_RNA)
where:
Base-Base interactions energy: -823.778
where: short stacking energy: -349.331
Base-Backbone interact. energy: -2.287
local terms energy: -414.810185
where:
bonds (distance) C4'-P energy: -77.064
bonds (distance) P-C4' energy: -93.476
flat angles C4'-P-C4' energy: -75.613
flat angles P-C4'-P energy: -70.914
tors. eta vs tors. theta energy: -97.743
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: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -1249.219774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.219774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.568650 (E_RNA)
where:
Base-Base interactions energy: -838.487
where: short stacking energy: -348.499
Base-Backbone interact. energy: -1.315
local terms energy: -410.766266
where:
bonds (distance) C4'-P energy: -95.669
bonds (distance) P-C4' energy: -86.316
flat angles C4'-P-C4' energy: -88.370
flat angles P-C4'-P energy: -43.593
tors. eta vs tors. theta energy: -96.818
Dist. restrs. and SS energy: 1.349 (S_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: 272
Temperature: 1.250000
Total energy: -1182.108501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.108501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.640365 (E_RNA)
where:
Base-Base interactions energy: -784.269
where: short stacking energy: -340.172
Base-Backbone interact. energy: 3.106
local terms energy: -403.477417
where:
bonds (distance) C4'-P energy: -74.747
bonds (distance) P-C4' energy: -83.411
flat angles C4'-P-C4' energy: -83.986
flat angles P-C4'-P energy: -66.429
tors. eta vs tors. theta energy: -94.904
Dist. restrs. and SS energy: 2.532 (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: 7
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -1143.358368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.358368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.754719 (E_RNA)
where:
Base-Base interactions energy: -779.350
where: short stacking energy: -334.673
Base-Backbone interact. energy: -1.172
local terms energy: -364.232604
where:
bonds (distance) C4'-P energy: -67.534
bonds (distance) P-C4' energy: -82.679
flat angles C4'-P-C4' energy: -85.271
flat angles P-C4'-P energy: -40.812
tors. eta vs tors. theta energy: -87.936
Dist. restrs. and SS energy: 1.396 (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: 1
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -989.217267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.217267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.985054 (E_RNA)
where:
Base-Base interactions energy: -633.325
where: short stacking energy: -265.332
Base-Backbone interact. energy: 3.740
local terms energy: -362.400855
where:
bonds (distance) C4'-P energy: -63.777
bonds (distance) P-C4' energy: -74.049
flat angles C4'-P-C4' energy: -89.479
flat angles P-C4'-P energy: -62.220
tors. eta vs tors. theta energy: -72.876
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: 1, replica: 8
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1732.043360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.043360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.561490 (E_RNA)
where:
Base-Base interactions energy: -1185.940
where: short stacking energy: -513.427
Base-Backbone interact. energy: -1.767
local terms energy: -545.854435
where:
bonds (distance) C4'-P energy: -99.942
bonds (distance) P-C4' energy: -105.532
flat angles C4'-P-C4' energy: -102.631
flat angles P-C4'-P energy: -77.115
tors. eta vs tors. theta energy: -160.634
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: 2, replica: 9
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1589.822420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.822420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.558669 (E_RNA)
where:
Base-Base interactions energy: -1075.030
where: short stacking energy: -457.985
Base-Backbone interact. energy: -0.567
local terms energy: -514.962068
where:
bonds (distance) C4'-P energy: -81.394
bonds (distance) P-C4' energy: -97.885
flat angles C4'-P-C4' energy: -111.634
flat angles P-C4'-P energy: -76.126
tors. eta vs tors. theta energy: -147.923
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: 3, replica: 10
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1558.365295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.365295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.387444 (E_RNA)
where:
Base-Base interactions energy: -1087.322
where: short stacking energy: -463.183
Base-Backbone interact. energy: -0.216
local terms energy: -471.848686
where:
bonds (distance) C4'-P energy: -86.808
bonds (distance) P-C4' energy: -87.230
flat angles C4'-P-C4' energy: -99.454
flat angles P-C4'-P energy: -68.393
tors. eta vs tors. theta energy: -129.964
Dist. restrs. and SS energy: 1.022 (S_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: 273
Temperature: 1.050000
Total energy: -1550.772034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.772034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.490233 (E_RNA)
where:
Base-Base interactions energy: -1022.523
where: short stacking energy: -482.432
Base-Backbone interact. energy: -1.234
local terms energy: -527.733638
where:
bonds (distance) C4'-P energy: -81.536
bonds (distance) P-C4' energy: -94.763
flat angles C4'-P-C4' energy: -114.459
flat angles P-C4'-P energy: -75.898
tors. eta vs tors. theta energy: -161.078
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: 5, replica: 2
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1376.361278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.361278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.815669 (E_RNA)
where:
Base-Base interactions energy: -928.125
where: short stacking energy: -392.156
Base-Backbone interact. energy: -1.285
local terms energy: -448.406340
where:
bonds (distance) C4'-P energy: -82.431
bonds (distance) P-C4' energy: -78.945
flat angles C4'-P-C4' energy: -102.641
flat angles P-C4'-P energy: -70.185
tors. eta vs tors. theta energy: -114.205
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: 6
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1296.949973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.949973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.747332 (E_RNA)
where:
Base-Base interactions energy: -855.903
where: short stacking energy: -353.803
Base-Backbone interact. energy: -1.646
local terms energy: -440.197605
where:
bonds (distance) C4'-P energy: -88.697
bonds (distance) P-C4' energy: -76.212
flat angles C4'-P-C4' energy: -110.136
flat angles P-C4'-P energy: -64.856
tors. eta vs tors. theta energy: -100.297
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: 5
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -1247.912800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.912800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.860665 (E_RNA)
where:
Base-Base interactions energy: -818.766
where: short stacking energy: -354.892
Base-Backbone interact. energy: -1.249
local terms energy: -428.846407
where:
bonds (distance) C4'-P energy: -77.398
bonds (distance) P-C4' energy: -84.408
flat angles C4'-P-C4' energy: -106.562
flat angles P-C4'-P energy: -61.551
tors. eta vs tors. theta energy: -98.927
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: 8, replica: 7
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -1152.872179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.872179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.502454 (E_RNA)
where:
Base-Base interactions energy: -755.149
where: short stacking energy: -322.512
Base-Backbone interact. energy: 0.123
local terms energy: -400.476272
where:
bonds (distance) C4'-P energy: -78.464
bonds (distance) P-C4' energy: -85.372
flat angles C4'-P-C4' energy: -82.580
flat angles P-C4'-P energy: -61.601
tors. eta vs tors. theta energy: -92.459
Dist. restrs. and SS energy: 2.630 (S_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: 273
Temperature: 1.300000
Total energy: -1163.249917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.249917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.308792 (E_RNA)
where:
Base-Base interactions energy: -817.602
where: short stacking energy: -336.056
Base-Backbone interact. energy: 5.460
local terms energy: -353.167360
where:
bonds (distance) C4'-P energy: -64.278
bonds (distance) P-C4' energy: -84.825
flat angles C4'-P-C4' energy: -80.419
flat angles P-C4'-P energy: -43.782
tors. eta vs tors. theta energy: -79.864
Dist. restrs. and SS energy: 2.059 (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: 273
Temperature: 1.350000
Total energy: -974.977036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.977036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.828447 (E_RNA)
where:
Base-Base interactions energy: -656.573
where: short stacking energy: -273.622
Base-Backbone interact. energy: 2.282
local terms energy: -321.537132
where:
bonds (distance) C4'-P energy: -54.880
bonds (distance) P-C4' energy: -72.308
flat angles C4'-P-C4' energy: -83.962
flat angles P-C4'-P energy: -47.410
tors. eta vs tors. theta energy: -62.977
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: 1, replica: 8
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1718.573175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.573175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.579828 (E_RNA)
where:
Base-Base interactions energy: -1176.900
where: short stacking energy: -525.112
Base-Backbone interact. energy: -2.527
local terms energy: -540.152840
where:
bonds (distance) C4'-P energy: -105.370
bonds (distance) P-C4' energy: -93.950
flat angles C4'-P-C4' energy: -111.915
flat angles P-C4'-P energy: -71.556
tors. eta vs tors. theta energy: -157.362
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: 2, replica: 9
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1629.566187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.566187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.679064 (E_RNA)
where:
Base-Base interactions energy: -1125.490
where: short stacking energy: -479.805
Base-Backbone interact. energy: 0.838
local terms energy: -506.027600
where:
bonds (distance) C4'-P energy: -87.331
bonds (distance) P-C4' energy: -93.221
flat angles C4'-P-C4' energy: -109.763
flat angles P-C4'-P energy: -65.570
tors. eta vs tors. theta energy: -150.143
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: 3, replica: 3
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1591.270855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.270855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.232161 (E_RNA)
where:
Base-Base interactions energy: -1065.125
where: short stacking energy: -472.659
Base-Backbone interact. energy: -1.350
local terms energy: -525.756559
where:
bonds (distance) C4'-P energy: -90.936
bonds (distance) P-C4' energy: -100.720
flat angles C4'-P-C4' energy: -105.641
flat angles P-C4'-P energy: -68.534
tors. eta vs tors. theta energy: -159.925
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: 4, replica: 10
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1509.029102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.029102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.413413 (E_RNA)
where:
Base-Base interactions energy: -1031.005
where: short stacking energy: -431.984
Base-Backbone interact. energy: 0.462
local terms energy: -480.870566
where:
bonds (distance) C4'-P energy: -90.141
bonds (distance) P-C4' energy: -97.875
flat angles C4'-P-C4' energy: -103.268
flat angles P-C4'-P energy: -60.555
tors. eta vs tors. theta energy: -129.032
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: 5, replica: 6
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1326.892699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.892699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.073849 (E_RNA)
where:
Base-Base interactions energy: -894.814
where: short stacking energy: -387.090
Base-Backbone interact. energy: -0.501
local terms energy: -433.759036
where:
bonds (distance) C4'-P energy: -68.536
bonds (distance) P-C4' energy: -101.631
flat angles C4'-P-C4' energy: -90.997
flat angles P-C4'-P energy: -54.172
tors. eta vs tors. theta energy: -118.423
Dist. restrs. and SS energy: 2.181 (S_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: 274
Temperature: 1.150000
Total energy: -1298.392334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.392334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.193443 (E_RNA)
where:
Base-Base interactions energy: -844.552
where: short stacking energy: -370.562
Base-Backbone interact. energy: -0.529
local terms energy: -455.112338
where:
bonds (distance) C4'-P energy: -84.174
bonds (distance) P-C4' energy: -101.324
flat angles C4'-P-C4' energy: -101.781
flat angles P-C4'-P energy: -63.000
tors. eta vs tors. theta energy: -104.834
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: 7, replica: 5
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -1226.802973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.802973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.191821 (E_RNA)
where:
Base-Base interactions energy: -792.706
where: short stacking energy: -332.823
Base-Backbone interact. energy: -1.854
local terms energy: -434.632299
where:
bonds (distance) C4'-P energy: -84.849
bonds (distance) P-C4' energy: -95.172
flat angles C4'-P-C4' energy: -100.985
flat angles P-C4'-P energy: -64.606
tors. eta vs tors. theta energy: -89.020
Dist. restrs. and SS energy: 2.389 (S_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: 274
Temperature: 1.250000
Total energy: -1150.134282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.134282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.377202 (E_RNA)
where:
Base-Base interactions energy: -759.296
where: short stacking energy: -323.676
Base-Backbone interact. energy: -1.192
local terms energy: -391.889758
where:
bonds (distance) C4'-P energy: -84.076
bonds (distance) P-C4' energy: -84.765
flat angles C4'-P-C4' energy: -77.760
flat angles P-C4'-P energy: -57.717
tors. eta vs tors. theta energy: -87.572
Dist. restrs. and SS energy: 2.243 (S_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: 274
Temperature: 1.300000
Total energy: -1175.652183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.652183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.346989 (E_RNA)
where:
Base-Base interactions energy: -748.588
where: short stacking energy: -316.139
Base-Backbone interact. energy: -0.118
local terms energy: -428.640816
where:
bonds (distance) C4'-P energy: -89.363
bonds (distance) P-C4' energy: -91.071
flat angles C4'-P-C4' energy: -92.540
flat angles P-C4'-P energy: -68.933
tors. eta vs tors. theta energy: -86.735
Dist. restrs. and SS energy: 1.695 (S_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: 274
Temperature: 1.350000
Total energy: -1002.930849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.930849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.682932 (E_RNA)
where:
Base-Base interactions energy: -652.363
where: short stacking energy: -280.745
Base-Backbone interact. energy: 0.277
local terms energy: -352.596424
where:
bonds (distance) C4'-P energy: -57.309
bonds (distance) P-C4' energy: -86.363
flat angles C4'-P-C4' energy: -74.549
flat angles P-C4'-P energy: -58.684
tors. eta vs tors. theta energy: -75.692
Dist. restrs. and SS energy: 1.752 (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: 275
Temperature: 0.900000
Total energy: -1706.024379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.024379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.038884 (E_RNA)
where:
Base-Base interactions energy: -1165.183
where: short stacking energy: -496.946
Base-Backbone interact. energy: -1.597
local terms energy: -540.259075
where:
bonds (distance) C4'-P energy: -96.852
bonds (distance) P-C4' energy: -96.079
flat angles C4'-P-C4' energy: -109.993
flat angles P-C4'-P energy: -80.891
tors. eta vs tors. theta energy: -156.444
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: 2, replica: 9
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1631.794931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.794931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.653304 (E_RNA)
where:
Base-Base interactions energy: -1133.472
where: short stacking energy: -484.749
Base-Backbone interact. energy: -1.106
local terms energy: -498.075222
where:
bonds (distance) C4'-P energy: -90.894
bonds (distance) P-C4' energy: -88.350
flat angles C4'-P-C4' energy: -98.177
flat angles P-C4'-P energy: -67.623
tors. eta vs tors. theta energy: -153.031
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: 3, replica: 3
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1591.436374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.436374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.519455 (E_RNA)
where:
Base-Base interactions energy: -1103.914
where: short stacking energy: -468.820
Base-Backbone interact. energy: -0.651
local terms energy: -488.954586
where:
bonds (distance) C4'-P energy: -82.494
bonds (distance) P-C4' energy: -92.281
flat angles C4'-P-C4' energy: -96.451
flat angles P-C4'-P energy: -69.546
tors. eta vs tors. theta energy: -148.183
Dist. restrs. and SS energy: 2.083 (S_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: 275
Temperature: 1.050000
Total energy: -1490.439528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.439528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.584025 (E_RNA)
where:
Base-Base interactions energy: -999.942
where: short stacking energy: -426.426
Base-Backbone interact. energy: -1.574
local terms energy: -490.068705
where:
bonds (distance) C4'-P energy: -86.664
bonds (distance) P-C4' energy: -92.270
flat angles C4'-P-C4' energy: -107.232
flat angles P-C4'-P energy: -80.447
tors. eta vs tors. theta energy: -123.455
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: 5, replica: 6
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1360.252019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.252019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.496023 (E_RNA)
where:
Base-Base interactions energy: -914.716
where: short stacking energy: -390.488
Base-Backbone interact. energy: -2.338
local terms energy: -444.442399
where:
bonds (distance) C4'-P energy: -94.031
bonds (distance) P-C4' energy: -83.279
flat angles C4'-P-C4' energy: -87.391
flat angles P-C4'-P energy: -69.737
tors. eta vs tors. theta energy: -110.004
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: 6, replica: 2
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -1273.452335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.452335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.028017 (E_RNA)
where:
Base-Base interactions energy: -847.569
where: short stacking energy: -367.058
Base-Backbone interact. energy: 0.939
local terms energy: -427.397424
where:
bonds (distance) C4'-P energy: -85.414
bonds (distance) P-C4' energy: -80.767
flat angles C4'-P-C4' energy: -95.058
flat angles P-C4'-P energy: -67.655
tors. eta vs tors. theta energy: -98.504
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: 7, replica: 5
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -1210.722775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.722775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.831704 (E_RNA)
where:
Base-Base interactions energy: -796.076
where: short stacking energy: -338.439
Base-Backbone interact. energy: -0.300
local terms energy: -415.455427
where:
bonds (distance) C4'-P energy: -82.335
bonds (distance) P-C4' energy: -81.518
flat angles C4'-P-C4' energy: -89.160
flat angles P-C4'-P energy: -62.437
tors. eta vs tors. theta energy: -100.005
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: 8, replica: 7
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -1113.844764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.844764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.662033 (E_RNA)
where:
Base-Base interactions energy: -712.524
where: short stacking energy: -306.955
Base-Backbone interact. energy: -2.620
local terms energy: -400.518867
where:
bonds (distance) C4'-P energy: -78.642
bonds (distance) P-C4' energy: -88.969
flat angles C4'-P-C4' energy: -96.125
flat angles P-C4'-P energy: -62.042
tors. eta vs tors. theta energy: -74.740
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: 9, replica: 4
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -1081.294381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.294381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.976491 (E_RNA)
where:
Base-Base interactions energy: -722.852
where: short stacking energy: -310.035
Base-Backbone interact. energy: 0.311
local terms energy: -361.435119
where:
bonds (distance) C4'-P energy: -80.304
bonds (distance) P-C4' energy: -76.240
flat angles C4'-P-C4' energy: -88.050
flat angles P-C4'-P energy: -51.256
tors. eta vs tors. theta energy: -65.585
Dist. restrs. and SS energy: 2.682 (S_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: 275
Temperature: 1.350000
Total energy: -1047.281836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.281836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.175418 (E_RNA)
where:
Base-Base interactions energy: -668.787
where: short stacking energy: -284.475
Base-Backbone interact. energy: 0.535
local terms energy: -379.923839
where:
bonds (distance) C4'-P energy: -79.802
bonds (distance) P-C4' energy: -88.135
flat angles C4'-P-C4' energy: -90.711
flat angles P-C4'-P energy: -47.119
tors. eta vs tors. theta energy: -74.158
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: 1, replica: 8
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1712.741708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.741708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.431868 (E_RNA)
where:
Base-Base interactions energy: -1161.597
where: short stacking energy: -500.483
Base-Backbone interact. energy: -1.946
local terms energy: -550.888410
where:
bonds (distance) C4'-P energy: -102.395
bonds (distance) P-C4' energy: -98.244
flat angles C4'-P-C4' energy: -112.326
flat angles P-C4'-P energy: -83.446
tors. eta vs tors. theta energy: -154.477
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: 2, replica: 9
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1621.313191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.313191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.051229 (E_RNA)
where:
Base-Base interactions energy: -1131.875
where: short stacking energy: -481.795
Base-Backbone interact. energy: -0.449
local terms energy: -491.727783
where:
bonds (distance) C4'-P energy: -81.728
bonds (distance) P-C4' energy: -99.582
flat angles C4'-P-C4' energy: -98.930
flat angles P-C4'-P energy: -69.162
tors. eta vs tors. theta energy: -142.325
Dist. restrs. and SS energy: 2.738 (S_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: 276
Temperature: 1.000000
Total energy: -1599.864161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.118644 (E_RNA)
where:
Base-Base interactions energy: -1092.614
where: short stacking energy: -466.317
Base-Backbone interact. energy: -1.779
local terms energy: -506.725715
where:
bonds (distance) C4'-P energy: -90.874
bonds (distance) P-C4' energy: -91.871
flat angles C4'-P-C4' energy: -102.466
flat angles P-C4'-P energy: -67.430
tors. eta vs tors. theta energy: -154.086
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: 4, replica: 10
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1532.129422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.108561 (E_RNA)
where:
Base-Base interactions energy: -1024.976
where: short stacking energy: -441.180
Base-Backbone interact. energy: -2.568
local terms energy: -506.564270
where:
bonds (distance) C4'-P energy: -97.932
bonds (distance) P-C4' energy: -102.964
flat angles C4'-P-C4' energy: -107.002
flat angles P-C4'-P energy: -69.587
tors. eta vs tors. theta energy: -129.080
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: 5, replica: 6
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1404.758166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.758166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.393972 (E_RNA)
where:
Base-Base interactions energy: -949.258
where: short stacking energy: -403.915
Base-Backbone interact. energy: -1.579
local terms energy: -455.556531
where:
bonds (distance) C4'-P energy: -79.629
bonds (distance) P-C4' energy: -79.229
flat angles C4'-P-C4' energy: -103.838
flat angles P-C4'-P energy: -69.862
tors. eta vs tors. theta energy: -122.998
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: 6, replica: 2
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -1325.383361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.383361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.800812 (E_RNA)
where:
Base-Base interactions energy: -908.645
where: short stacking energy: -394.441
Base-Backbone interact. energy: -1.868
local terms energy: -416.288267
where:
bonds (distance) C4'-P energy: -84.404
bonds (distance) P-C4' energy: -79.607
flat angles C4'-P-C4' energy: -77.499
flat angles P-C4'-P energy: -51.575
tors. eta vs tors. theta energy: -123.203
Dist. restrs. and SS energy: 1.417 (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: 5
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -1216.734947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.734947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.973122 (E_RNA)
where:
Base-Base interactions energy: -813.059
where: short stacking energy: -350.130
Base-Backbone interact. energy: 2.089
local terms energy: -407.002567
where:
bonds (distance) C4'-P energy: -66.884
bonds (distance) P-C4' energy: -87.562
flat angles C4'-P-C4' energy: -93.215
flat angles P-C4'-P energy: -59.035
tors. eta vs tors. theta energy: -100.307
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: 7
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -1137.520861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.520861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.706872 (E_RNA)
where:
Base-Base interactions energy: -729.708
where: short stacking energy: -332.738
Base-Backbone interact. energy: -1.894
local terms energy: -407.105615
where:
bonds (distance) C4'-P energy: -83.397
bonds (distance) P-C4' energy: -81.868
flat angles C4'-P-C4' energy: -94.945
flat angles P-C4'-P energy: -60.553
tors. eta vs tors. theta energy: -86.343
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: 9, replica: 4
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -1109.211634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.211634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.600822 (E_RNA)
where:
Base-Base interactions energy: -750.509
where: short stacking energy: -298.676
Base-Backbone interact. energy: -1.291
local terms energy: -359.800895
where:
bonds (distance) C4'-P energy: -78.994
bonds (distance) P-C4' energy: -77.236
flat angles C4'-P-C4' energy: -71.777
flat angles P-C4'-P energy: -49.898
tors. eta vs tors. theta energy: -81.896
Dist. restrs. and SS energy: 2.389 (S_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: 276
Temperature: 1.350000
Total energy: -998.790873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.790873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.711198 (E_RNA)
where:
Base-Base interactions energy: -648.514
where: short stacking energy: -279.668
Base-Backbone interact. energy: 3.098
local terms energy: -354.295125
where:
bonds (distance) C4'-P energy: -78.645
bonds (distance) P-C4' energy: -64.380
flat angles C4'-P-C4' energy: -81.359
flat angles P-C4'-P energy: -68.037
tors. eta vs tors. theta energy: -61.873
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: 1, replica: 8
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1746.010318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.010318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.951403 (E_RNA)
where:
Base-Base interactions energy: -1197.019
where: short stacking energy: -522.176
Base-Backbone interact. energy: -2.570
local terms energy: -547.363005
where:
bonds (distance) C4'-P energy: -100.744
bonds (distance) P-C4' energy: -105.080
flat angles C4'-P-C4' energy: -103.346
flat angles P-C4'-P energy: -72.260
tors. eta vs tors. theta energy: -165.933
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: 2, replica: 9
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1621.341905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.341905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.342555 (E_RNA)
where:
Base-Base interactions energy: -1097.039
where: short stacking energy: -468.770
Base-Backbone interact. energy: -0.275
local terms energy: -525.028073
where:
bonds (distance) C4'-P energy: -95.151
bonds (distance) P-C4' energy: -109.458
flat angles C4'-P-C4' energy: -102.180
flat angles P-C4'-P energy: -70.537
tors. eta vs tors. theta energy: -147.702
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: 3, replica: 3
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1576.757080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.757080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.494412 (E_RNA)
where:
Base-Base interactions energy: -1063.014
where: short stacking energy: -466.845
Base-Backbone interact. energy: -1.699
local terms energy: -513.781396
where:
bonds (distance) C4'-P energy: -88.047
bonds (distance) P-C4' energy: -105.763
flat angles C4'-P-C4' energy: -111.267
flat angles P-C4'-P energy: -63.031
tors. eta vs tors. theta energy: -145.673
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: 4, replica: 10
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1514.922810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.922810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.876437 (E_RNA)
where:
Base-Base interactions energy: -1021.817
where: short stacking energy: -429.869
Base-Backbone interact. energy: -2.195
local terms energy: -491.864660
where:
bonds (distance) C4'-P energy: -94.784
bonds (distance) P-C4' energy: -86.420
flat angles C4'-P-C4' energy: -106.260
flat angles P-C4'-P energy: -69.125
tors. eta vs tors. theta energy: -135.276
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: 5, replica: 6
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1398.327582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.327582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.108363 (E_RNA)
where:
Base-Base interactions energy: -939.892
where: short stacking energy: -403.120
Base-Backbone interact. energy: 0.739
local terms energy: -460.955806
where:
bonds (distance) C4'-P energy: -84.556
bonds (distance) P-C4' energy: -88.634
flat angles C4'-P-C4' energy: -104.837
flat angles P-C4'-P energy: -72.701
tors. eta vs tors. theta energy: -110.228
Dist. restrs. and SS energy: 1.781 (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: 2
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1318.822122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.822122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.089734 (E_RNA)
where:
Base-Base interactions energy: -910.645
where: short stacking energy: -390.718
Base-Backbone interact. energy: -2.349
local terms energy: -407.095637
where:
bonds (distance) C4'-P energy: -63.601
bonds (distance) P-C4' energy: -79.049
flat angles C4'-P-C4' energy: -100.754
flat angles P-C4'-P energy: -44.892
tors. eta vs tors. theta energy: -118.800
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: 5
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -1218.395352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.395352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.200016 (E_RNA)
where:
Base-Base interactions energy: -805.892
where: short stacking energy: -339.418
Base-Backbone interact. energy: -1.817
local terms energy: -411.491866
where:
bonds (distance) C4'-P energy: -93.221
bonds (distance) P-C4' energy: -91.436
flat angles C4'-P-C4' energy: -89.206
flat angles P-C4'-P energy: -45.268
tors. eta vs tors. theta energy: -92.361
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: 7
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -1129.004510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.004510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.837808 (E_RNA)
where:
Base-Base interactions energy: -737.488
where: short stacking energy: -315.540
Base-Backbone interact. energy: -0.317
local terms energy: -393.032223
where:
bonds (distance) C4'-P energy: -68.694
bonds (distance) P-C4' energy: -89.282
flat angles C4'-P-C4' energy: -85.846
flat angles P-C4'-P energy: -63.894
tors. eta vs tors. theta energy: -85.316
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: 4
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -1121.044889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.044889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.861099 (E_RNA)
where:
Base-Base interactions energy: -764.128
where: short stacking energy: -305.593
Base-Backbone interact. energy: -0.188
local terms energy: -358.545194
where:
bonds (distance) C4'-P energy: -53.988
bonds (distance) P-C4' energy: -92.903
flat angles C4'-P-C4' energy: -81.776
flat angles P-C4'-P energy: -46.738
tors. eta vs tors. theta energy: -83.140
Dist. restrs. and SS energy: 1.816 (S_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: 277
Temperature: 1.350000
Total energy: -1044.806014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.806014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.386607 (E_RNA)
where:
Base-Base interactions energy: -697.878
where: short stacking energy: -334.114
Base-Backbone interact. energy: -0.638
local terms energy: -346.870909
where:
bonds (distance) C4'-P energy: -58.396
bonds (distance) P-C4' energy: -81.054
flat angles C4'-P-C4' energy: -80.461
flat angles P-C4'-P energy: -53.371
tors. eta vs tors. theta energy: -73.589
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: 1, replica: 8
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1726.878829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.878829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.061556 (E_RNA)
where:
Base-Base interactions energy: -1194.037
where: short stacking energy: -519.331
Base-Backbone interact. energy: 0.726
local terms energy: -534.749939
where:
bonds (distance) C4'-P energy: -100.010
bonds (distance) P-C4' energy: -93.659
flat angles C4'-P-C4' energy: -106.836
flat angles P-C4'-P energy: -69.341
tors. eta vs tors. theta energy: -164.903
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: 2, replica: 9
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1639.360964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.360964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.067028 (E_RNA)
where:
Base-Base interactions energy: -1127.501
where: short stacking energy: -499.060
Base-Backbone interact. energy: 0.979
local terms energy: -513.545569
where:
bonds (distance) C4'-P energy: -100.661
bonds (distance) P-C4' energy: -96.496
flat angles C4'-P-C4' energy: -99.365
flat angles P-C4'-P energy: -60.497
tors. eta vs tors. theta energy: -156.528
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: 3, replica: 3
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1593.192265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.192265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.620698 (E_RNA)
where:
Base-Base interactions energy: -1089.105
where: short stacking energy: -483.785
Base-Backbone interact. energy: -2.844
local terms energy: -502.671931
where:
bonds (distance) C4'-P energy: -81.330
bonds (distance) P-C4' energy: -90.520
flat angles C4'-P-C4' energy: -101.941
flat angles P-C4'-P energy: -76.882
tors. eta vs tors. theta energy: -151.998
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: 10
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1515.312437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.312437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.846098 (E_RNA)
where:
Base-Base interactions energy: -1027.793
where: short stacking energy: -457.690
Base-Backbone interact. energy: -1.801
local terms energy: -487.252817
where:
bonds (distance) C4'-P energy: -85.535
bonds (distance) P-C4' energy: -87.433
flat angles C4'-P-C4' energy: -104.220
flat angles P-C4'-P energy: -74.074
tors. eta vs tors. theta energy: -135.990
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: 5, replica: 6
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1352.840498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.840498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.548331 (E_RNA)
where:
Base-Base interactions energy: -919.200
where: short stacking energy: -410.975
Base-Backbone interact. energy: 0.584
local terms energy: -434.932308
where:
bonds (distance) C4'-P energy: -76.494
bonds (distance) P-C4' energy: -82.359
flat angles C4'-P-C4' energy: -91.578
flat angles P-C4'-P energy: -63.620
tors. eta vs tors. theta energy: -120.881
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: 6, replica: 2
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -1276.033648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.033648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.567256 (E_RNA)
where:
Base-Base interactions energy: -866.201
where: short stacking energy: -369.684
Base-Backbone interact. energy: 1.079
local terms energy: -412.445127
where:
bonds (distance) C4'-P energy: -72.626
bonds (distance) P-C4' energy: -74.869
flat angles C4'-P-C4' energy: -101.307
flat angles P-C4'-P energy: -64.133
tors. eta vs tors. theta energy: -99.510
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: 7, replica: 5
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -1257.108141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.108141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.599498 (E_RNA)
where:
Base-Base interactions energy: -837.732
where: short stacking energy: -363.269
Base-Backbone interact. energy: -0.551
local terms energy: -420.316138
where:
bonds (distance) C4'-P energy: -84.453
bonds (distance) P-C4' energy: -80.504
flat angles C4'-P-C4' energy: -98.470
flat angles P-C4'-P energy: -62.426
tors. eta vs tors. theta energy: -94.464
Dist. restrs. and SS energy: 1.491 (S_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: 278
Temperature: 1.250000
Total energy: -1150.070944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.070944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.557454 (E_RNA)
where:
Base-Base interactions energy: -738.228
where: short stacking energy: -329.693
Base-Backbone interact. energy: -2.083
local terms energy: -412.246304
where:
bonds (distance) C4'-P energy: -82.487
bonds (distance) P-C4' energy: -85.872
flat angles C4'-P-C4' energy: -96.834
flat angles P-C4'-P energy: -58.373
tors. eta vs tors. theta energy: -88.680
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: 9, replica: 4
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -1177.876600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.876600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.300509 (E_RNA)
where:
Base-Base interactions energy: -788.372
where: short stacking energy: -353.856
Base-Backbone interact. energy: -0.278
local terms energy: -393.650132
where:
bonds (distance) C4'-P energy: -78.112
bonds (distance) P-C4' energy: -86.367
flat angles C4'-P-C4' energy: -85.599
flat angles P-C4'-P energy: -44.034
tors. eta vs tors. theta energy: -99.537
Dist. restrs. and SS energy: 4.424 (S_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: 278
Temperature: 1.350000
Total energy: -1023.260462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.260462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.202367 (E_RNA)
where:
Base-Base interactions energy: -669.449
where: short stacking energy: -294.602
Base-Backbone interact. energy: 1.737
local terms energy: -356.490442
where:
bonds (distance) C4'-P energy: -74.150
bonds (distance) P-C4' energy: -77.884
flat angles C4'-P-C4' energy: -77.929
flat angles P-C4'-P energy: -55.620
tors. eta vs tors. theta energy: -70.906
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: 1, replica: 8
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1709.911242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.911242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.820469 (E_RNA)
where:
Base-Base interactions energy: -1173.929
where: short stacking energy: -516.739
Base-Backbone interact. energy: -1.161
local terms energy: -535.730590
where:
bonds (distance) C4'-P energy: -97.426
bonds (distance) P-C4' energy: -100.426
flat angles C4'-P-C4' energy: -115.153
flat angles P-C4'-P energy: -70.548
tors. eta vs tors. theta energy: -152.177
Dist. restrs. and SS energy: 0.909 (S_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: 279
Temperature: 0.950000
Total energy: -1631.618876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.618876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.017702 (E_RNA)
where:
Base-Base interactions energy: -1112.975
where: short stacking energy: -478.286
Base-Backbone interact. energy: -0.165
local terms energy: -518.877233
where:
bonds (distance) C4'-P energy: -96.295
bonds (distance) P-C4' energy: -85.699
flat angles C4'-P-C4' energy: -108.402
flat angles P-C4'-P energy: -73.578
tors. eta vs tors. theta energy: -154.902
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: 3, replica: 3
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1575.516057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.516057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.646576 (E_RNA)
where:
Base-Base interactions energy: -1056.841
where: short stacking energy: -466.358
Base-Backbone interact. energy: -2.119
local terms energy: -518.686296
where:
bonds (distance) C4'-P energy: -87.458
bonds (distance) P-C4' energy: -95.577
flat angles C4'-P-C4' energy: -110.659
flat angles P-C4'-P energy: -82.368
tors. eta vs tors. theta energy: -142.626
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: 4, replica: 10
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1459.055813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.055813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.204771 (E_RNA)
where:
Base-Base interactions energy: -1005.804
where: short stacking energy: -434.929
Base-Backbone interact. energy: -0.986
local terms energy: -453.414480
where:
bonds (distance) C4'-P energy: -90.609
bonds (distance) P-C4' energy: -74.322
flat angles C4'-P-C4' energy: -84.618
flat angles P-C4'-P energy: -72.294
tors. eta vs tors. theta energy: -131.571
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: 5, replica: 6
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1374.121704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.121704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.206099 (E_RNA)
where:
Base-Base interactions energy: -940.252
where: short stacking energy: -404.367
Base-Backbone interact. energy: -1.946
local terms energy: -434.008256
where:
bonds (distance) C4'-P energy: -86.300
bonds (distance) P-C4' energy: -80.314
flat angles C4'-P-C4' energy: -95.268
flat angles P-C4'-P energy: -54.283
tors. eta vs tors. theta energy: -117.842
Dist. restrs. and SS energy: 2.084 (S_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: -1267.716243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.716243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.151002 (E_RNA)
where:
Base-Base interactions energy: -837.971
where: short stacking energy: -374.127
Base-Backbone interact. energy: 0.794
local terms energy: -430.973560
where:
bonds (distance) C4'-P energy: -69.728
bonds (distance) P-C4' energy: -89.403
flat angles C4'-P-C4' energy: -98.795
flat angles P-C4'-P energy: -65.440
tors. eta vs tors. theta energy: -107.609
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: 2
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -1227.881796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.881796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.446983 (E_RNA)
where:
Base-Base interactions energy: -799.228
where: short stacking energy: -342.865
Base-Backbone interact. energy: -1.233
local terms energy: -428.986467
where:
bonds (distance) C4'-P energy: -81.741
bonds (distance) P-C4' energy: -81.463
flat angles C4'-P-C4' energy: -84.581
flat angles P-C4'-P energy: -74.196
tors. eta vs tors. theta energy: -107.006
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: 8, replica: 4
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -1210.086909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.859534 (E_RNA)
where:
Base-Base interactions energy: -818.715
where: short stacking energy: -354.734
Base-Backbone interact. energy: -0.972
local terms energy: -392.171698
where:
bonds (distance) C4'-P energy: -76.189
bonds (distance) P-C4' energy: -72.263
flat angles C4'-P-C4' energy: -85.742
flat angles P-C4'-P energy: -50.889
tors. eta vs tors. theta energy: -107.090
Dist. restrs. and SS energy: 1.773 (S_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: 279
Temperature: 1.300000
Total energy: -1081.998939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.998939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.808420 (E_RNA)
where:
Base-Base interactions energy: -710.170
where: short stacking energy: -299.332
Base-Backbone interact. energy: 1.556
local terms energy: -374.194123
where:
bonds (distance) C4'-P energy: -90.871
bonds (distance) P-C4' energy: -69.236
flat angles C4'-P-C4' energy: -89.881
flat angles P-C4'-P energy: -50.936
tors. eta vs tors. theta energy: -73.270
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: 10, replica: 1
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -1030.293599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.293599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.209198 (E_RNA)
where:
Base-Base interactions energy: -640.528
where: short stacking energy: -279.784
Base-Backbone interact. energy: -0.005
local terms energy: -391.676655
where:
bonds (distance) C4'-P energy: -78.650
bonds (distance) P-C4' energy: -72.010
flat angles C4'-P-C4' energy: -96.673
flat angles P-C4'-P energy: -55.725
tors. eta vs tors. theta energy: -88.619
Dist. restrs. and SS energy: 1.916 (S_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: 280
Temperature: 0.900000
Total energy: -1711.034953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.034953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.561908 (E_RNA)
where:
Base-Base interactions energy: -1193.909
where: short stacking energy: -504.223
Base-Backbone interact. energy: -1.548
local terms energy: -517.104577
where:
bonds (distance) C4'-P energy: -91.246
bonds (distance) P-C4' energy: -88.148
flat angles C4'-P-C4' energy: -111.086
flat angles P-C4'-P energy: -75.474
tors. eta vs tors. theta energy: -151.150
Dist. restrs. and SS energy: 1.527 (S_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: 280
Temperature: 0.950000
Total energy: -1664.863416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.863416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.164259 (E_RNA)
where:
Base-Base interactions energy: -1141.567
where: short stacking energy: -496.311
Base-Backbone interact. energy: -0.995
local terms energy: -523.601506
where:
bonds (distance) C4'-P energy: -104.013
bonds (distance) P-C4' energy: -87.243
flat angles C4'-P-C4' energy: -106.291
flat angles P-C4'-P energy: -73.733
tors. eta vs tors. theta energy: -152.321
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: 3
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1593.449462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.449462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.760424 (E_RNA)
where:
Base-Base interactions energy: -1094.710
where: short stacking energy: -494.414
Base-Backbone interact. energy: -1.107
local terms energy: -497.943492
where:
bonds (distance) C4'-P energy: -85.201
bonds (distance) P-C4' energy: -77.734
flat angles C4'-P-C4' energy: -118.479
flat angles P-C4'-P energy: -60.944
tors. eta vs tors. theta energy: -155.586
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: 4, replica: 10
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1490.005268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.005268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.505040 (E_RNA)
where:
Base-Base interactions energy: -1026.145
where: short stacking energy: -441.319
Base-Backbone interact. energy: 0.400
local terms energy: -465.760294
where:
bonds (distance) C4'-P energy: -90.813
bonds (distance) P-C4' energy: -91.758
flat angles C4'-P-C4' energy: -96.433
flat angles P-C4'-P energy: -56.756
tors. eta vs tors. theta energy: -130.000
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: 6
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1362.186399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.186399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.154492 (E_RNA)
where:
Base-Base interactions energy: -915.581
where: short stacking energy: -400.506
Base-Backbone interact. energy: -1.979
local terms energy: -446.594537
where:
bonds (distance) C4'-P energy: -88.136
bonds (distance) P-C4' energy: -76.838
flat angles C4'-P-C4' energy: -101.491
flat angles P-C4'-P energy: -67.781
tors. eta vs tors. theta energy: -112.348
Dist. restrs. and SS energy: 1.968 (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: 5
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -1267.763132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.763132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.791015 (E_RNA)
where:
Base-Base interactions energy: -843.547
where: short stacking energy: -379.593
Base-Backbone interact. energy: -0.922
local terms energy: -424.322177
where:
bonds (distance) C4'-P energy: -74.316
bonds (distance) P-C4' energy: -84.620
flat angles C4'-P-C4' energy: -99.355
flat angles P-C4'-P energy: -63.671
tors. eta vs tors. theta energy: -102.361
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: 7, replica: 4
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -1233.076351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.076351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.630054 (E_RNA)
where:
Base-Base interactions energy: -812.858
where: short stacking energy: -335.785
Base-Backbone interact. energy: 0.595
local terms energy: -422.367128
where:
bonds (distance) C4'-P energy: -85.683
bonds (distance) P-C4' energy: -95.947
flat angles C4'-P-C4' energy: -91.049
flat angles P-C4'-P energy: -65.795
tors. eta vs tors. theta energy: -83.893
Dist. restrs. and SS energy: 1.554 (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: 2
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -1204.621643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.621643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.706468 (E_RNA)
where:
Base-Base interactions energy: -793.974
where: short stacking energy: -344.268
Base-Backbone interact. energy: 1.382
local terms energy: -413.114241
where:
bonds (distance) C4'-P energy: -77.026
bonds (distance) P-C4' energy: -84.083
flat angles C4'-P-C4' energy: -89.103
flat angles P-C4'-P energy: -66.649
tors. eta vs tors. theta energy: -96.254
Dist. restrs. and SS energy: 1.085 (S_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: 280
Temperature: 1.300000
Total energy: -1046.468715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.468715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.053442 (E_RNA)
where:
Base-Base interactions energy: -697.879
where: short stacking energy: -299.524
Base-Backbone interact. energy: -0.328
local terms energy: -348.846564
where:
bonds (distance) C4'-P energy: -66.405
bonds (distance) P-C4' energy: -68.585
flat angles C4'-P-C4' energy: -95.427
flat angles P-C4'-P energy: -57.032
tors. eta vs tors. theta energy: -61.397
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: 10, replica: 7
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -1093.244505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.244505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.709277 (E_RNA)
where:
Base-Base interactions energy: -737.582
where: short stacking energy: -296.071
Base-Backbone interact. energy: 1.088
local terms energy: -358.215622
where:
bonds (distance) C4'-P energy: -77.615
bonds (distance) P-C4' energy: -86.137
flat angles C4'-P-C4' energy: -72.897
flat angles P-C4'-P energy: -48.872
tors. eta vs tors. theta energy: -72.695
Dist. restrs. and SS energy: 1.465 (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: 8
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1761.766838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.766838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.103837 (E_RNA)
where:
Base-Base interactions energy: -1207.211
where: short stacking energy: -512.929
Base-Backbone interact. energy: 0.061
local terms energy: -555.953534
where:
bonds (distance) C4'-P energy: -102.076
bonds (distance) P-C4' energy: -103.062
flat angles C4'-P-C4' energy: -106.576
flat angles P-C4'-P energy: -80.758
tors. eta vs tors. theta energy: -163.482
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: 2, replica: 9
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1660.662151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.662151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.261209 (E_RNA)
where:
Base-Base interactions energy: -1123.152
where: short stacking energy: -500.024
Base-Backbone interact. energy: -1.965
local terms energy: -537.144175
where:
bonds (distance) C4'-P energy: -92.643
bonds (distance) P-C4' energy: -94.879
flat angles C4'-P-C4' energy: -110.834
flat angles P-C4'-P energy: -81.942
tors. eta vs tors. theta energy: -156.847
Dist. restrs. and SS energy: 1.599 (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: 3
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1597.787946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.787946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.664160 (E_RNA)
where:
Base-Base interactions energy: -1089.666
where: short stacking energy: -495.048
Base-Backbone interact. energy: -1.995
local terms energy: -507.003915
where:
bonds (distance) C4'-P energy: -92.788
bonds (distance) P-C4' energy: -89.393
flat angles C4'-P-C4' energy: -114.174
flat angles P-C4'-P energy: -53.482
tors. eta vs tors. theta energy: -157.165
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: 10
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1489.665914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.665914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.345860 (E_RNA)
where:
Base-Base interactions energy: -993.449
where: short stacking energy: -421.985
Base-Backbone interact. energy: -1.252
local terms energy: -495.645228
where:
bonds (distance) C4'-P energy: -96.279
bonds (distance) P-C4' energy: -90.642
flat angles C4'-P-C4' energy: -100.036
flat angles P-C4'-P energy: -75.600
tors. eta vs tors. theta energy: -133.087
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: 5, replica: 6
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1351.945961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.945961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.153101 (E_RNA)
where:
Base-Base interactions energy: -890.502
where: short stacking energy: -380.312
Base-Backbone interact. energy: -0.985
local terms energy: -461.666916
where:
bonds (distance) C4'-P energy: -89.918
bonds (distance) P-C4' energy: -86.960
flat angles C4'-P-C4' energy: -101.585
flat angles P-C4'-P energy: -65.343
tors. eta vs tors. theta energy: -117.861
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: 6, replica: 4
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -1307.594925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.594925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.821394 (E_RNA)
where:
Base-Base interactions energy: -886.920
where: short stacking energy: -381.540
Base-Backbone interact. energy: -1.412
local terms energy: -420.489353
where:
bonds (distance) C4'-P energy: -82.131
bonds (distance) P-C4' energy: -77.029
flat angles C4'-P-C4' energy: -86.587
flat angles P-C4'-P energy: -62.454
tors. eta vs tors. theta energy: -112.289
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: 7, replica: 5
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -1210.790054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.790054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.204838 (E_RNA)
where:
Base-Base interactions energy: -818.111
where: short stacking energy: -326.845
Base-Backbone interact. energy: 1.806
local terms energy: -396.900246
where:
bonds (distance) C4'-P energy: -77.527
bonds (distance) P-C4' energy: -93.238
flat angles C4'-P-C4' energy: -81.853
flat angles P-C4'-P energy: -51.310
tors. eta vs tors. theta energy: -92.972
Dist. restrs. and SS energy: 2.415 (S_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: 281
Temperature: 1.250000
Total energy: -1191.071510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.071510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.366184 (E_RNA)
where:
Base-Base interactions energy: -816.316
where: short stacking energy: -359.388
Base-Backbone interact. energy: -2.093
local terms energy: -373.957150
where:
bonds (distance) C4'-P energy: -79.251
bonds (distance) P-C4' energy: -75.333
flat angles C4'-P-C4' energy: -87.582
flat angles P-C4'-P energy: -42.897
tors. eta vs tors. theta energy: -88.894
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: 9, replica: 1
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -1105.059859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.059859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.927873 (E_RNA)
where:
Base-Base interactions energy: -711.377
where: short stacking energy: -313.538
Base-Backbone interact. energy: 1.897
local terms energy: -396.447273
where:
bonds (distance) C4'-P energy: -71.673
bonds (distance) P-C4' energy: -100.434
flat angles C4'-P-C4' energy: -86.061
flat angles P-C4'-P energy: -53.963
tors. eta vs tors. theta energy: -84.316
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: 10, replica: 7
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -1065.236863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.236863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.491260 (E_RNA)
where:
Base-Base interactions energy: -698.222
where: short stacking energy: -307.674
Base-Backbone interact. energy: 1.571
local terms energy: -369.840023
where:
bonds (distance) C4'-P energy: -81.422
bonds (distance) P-C4' energy: -75.918
flat angles C4'-P-C4' energy: -80.033
flat angles P-C4'-P energy: -53.911
tors. eta vs tors. theta energy: -78.557
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: 1, replica: 8
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1741.877768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.877768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1742.616935 (E_RNA)
where:
Base-Base interactions energy: -1202.257
where: short stacking energy: -503.789
Base-Backbone interact. energy: -0.733
local terms energy: -539.626978
where:
bonds (distance) C4'-P energy: -96.294
bonds (distance) P-C4' energy: -101.111
flat angles C4'-P-C4' energy: -109.102
flat angles P-C4'-P energy: -79.636
tors. eta vs tors. theta energy: -153.484
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: 2, replica: 9
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1686.359144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.359144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.793273 (E_RNA)
where:
Base-Base interactions energy: -1139.142
where: short stacking energy: -494.186
Base-Backbone interact. energy: -0.233
local terms energy: -547.418384
where:
bonds (distance) C4'-P energy: -100.679
bonds (distance) P-C4' energy: -105.758
flat angles C4'-P-C4' energy: -112.814
flat angles P-C4'-P energy: -67.221
tors. eta vs tors. theta energy: -160.946
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: 3
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1649.318972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.318972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.729971 (E_RNA)
where:
Base-Base interactions energy: -1138.730
where: short stacking energy: -481.875
Base-Backbone interact. energy: -1.126
local terms energy: -509.873977
where:
bonds (distance) C4'-P energy: -88.098
bonds (distance) P-C4' energy: -89.980
flat angles C4'-P-C4' energy: -106.604
flat angles P-C4'-P energy: -70.368
tors. eta vs tors. theta energy: -154.824
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: 10
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1472.787710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.787710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.208205 (E_RNA)
where:
Base-Base interactions energy: -1012.751
where: short stacking energy: -438.248
Base-Backbone interact. energy: -1.290
local terms energy: -459.166939
where:
bonds (distance) C4'-P energy: -86.701
bonds (distance) P-C4' energy: -78.215
flat angles C4'-P-C4' energy: -93.487
flat angles P-C4'-P energy: -69.389
tors. eta vs tors. theta energy: -131.375
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: 5, replica: 4
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1364.980191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.980191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.820747 (E_RNA)
where:
Base-Base interactions energy: -881.451
where: short stacking energy: -399.126
Base-Backbone interact. energy: -2.011
local terms energy: -483.358737
where:
bonds (distance) C4'-P energy: -100.674
bonds (distance) P-C4' energy: -89.224
flat angles C4'-P-C4' energy: -108.415
flat angles P-C4'-P energy: -65.848
tors. eta vs tors. theta energy: -119.197
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: 6, replica: 6
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -1342.114035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.114035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.067672 (E_RNA)
where:
Base-Base interactions energy: -871.080
where: short stacking energy: -386.612
Base-Backbone interact. energy: -1.515
local terms energy: -471.472039
where:
bonds (distance) C4'-P energy: -88.176
bonds (distance) P-C4' energy: -92.935
flat angles C4'-P-C4' energy: -100.056
flat angles P-C4'-P energy: -70.767
tors. eta vs tors. theta energy: -119.538
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: 7, replica: 5
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -1245.572544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.572544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.400416 (E_RNA)
where:
Base-Base interactions energy: -855.488
where: short stacking energy: -373.624
Base-Backbone interact. energy: -0.838
local terms energy: -391.074881
where:
bonds (distance) C4'-P energy: -77.758
bonds (distance) P-C4' energy: -63.702
flat angles C4'-P-C4' energy: -94.846
flat angles P-C4'-P energy: -59.734
tors. eta vs tors. theta energy: -95.035
Dist. restrs. and SS energy: 1.828 (S_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: 282
Temperature: 1.250000
Total energy: -1209.000682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.000682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.911868 (E_RNA)
where:
Base-Base interactions energy: -798.557
where: short stacking energy: -334.888
Base-Backbone interact. energy: -0.570
local terms energy: -410.784394
where:
bonds (distance) C4'-P energy: -95.422
bonds (distance) P-C4' energy: -82.248
flat angles C4'-P-C4' energy: -76.546
flat angles P-C4'-P energy: -60.109
tors. eta vs tors. theta energy: -96.459
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: 9, replica: 7
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -1073.030820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.030820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.823278 (E_RNA)
where:
Base-Base interactions energy: -682.144
where: short stacking energy: -304.170
Base-Backbone interact. energy: 0.604
local terms energy: -393.283937
where:
bonds (distance) C4'-P energy: -74.807
bonds (distance) P-C4' energy: -82.271
flat angles C4'-P-C4' energy: -98.558
flat angles P-C4'-P energy: -63.116
tors. eta vs tors. theta energy: -74.532
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: 10, replica: 1
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -1050.030136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.030136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.597352 (E_RNA)
where:
Base-Base interactions energy: -683.352
where: short stacking energy: -278.574
Base-Backbone interact. energy: 6.502
local terms energy: -374.746858
where:
bonds (distance) C4'-P energy: -77.061
bonds (distance) P-C4' energy: -85.135
flat angles C4'-P-C4' energy: -84.950
flat angles P-C4'-P energy: -51.041
tors. eta vs tors. theta energy: -76.560
Dist. restrs. and SS energy: 1.567 (S_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: 283
Temperature: 0.900000
Total energy: -1738.770593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.770593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.716118 (E_RNA)
where:
Base-Base interactions energy: -1190.437
where: short stacking energy: -525.747
Base-Backbone interact. energy: -1.867
local terms energy: -547.412477
where:
bonds (distance) C4'-P energy: -104.566
bonds (distance) P-C4' energy: -97.222
flat angles C4'-P-C4' energy: -106.268
flat angles P-C4'-P energy: -78.147
tors. eta vs tors. theta energy: -161.209
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: 2, replica: 9
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1666.162833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.162833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.484821 (E_RNA)
where:
Base-Base interactions energy: -1146.348
where: short stacking energy: -491.572
Base-Backbone interact. energy: -0.254
local terms energy: -520.882695
where:
bonds (distance) C4'-P energy: -90.421
bonds (distance) P-C4' energy: -83.361
flat angles C4'-P-C4' energy: -112.031
flat angles P-C4'-P energy: -79.665
tors. eta vs tors. theta energy: -155.405
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: 3, replica: 3
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1633.325300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.325300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.922134 (E_RNA)
where:
Base-Base interactions energy: -1112.711
where: short stacking energy: -479.101
Base-Backbone interact. energy: -2.974
local terms energy: -519.236954
where:
bonds (distance) C4'-P energy: -82.852
bonds (distance) P-C4' energy: -98.041
flat angles C4'-P-C4' energy: -110.506
flat angles P-C4'-P energy: -67.232
tors. eta vs tors. theta energy: -160.606
Dist. restrs. and SS energy: 1.597 (S_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: 283
Temperature: 1.050000
Total energy: -1463.692082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.692082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.151239 (E_RNA)
where:
Base-Base interactions energy: -1007.733
where: short stacking energy: -434.935
Base-Backbone interact. energy: -0.492
local terms energy: -455.926160
where:
bonds (distance) C4'-P energy: -86.586
bonds (distance) P-C4' energy: -91.394
flat angles C4'-P-C4' energy: -99.227
flat angles P-C4'-P energy: -58.295
tors. eta vs tors. theta energy: -120.424
Dist. restrs. and SS energy: 0.459 (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: 4
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1353.785324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.785324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.412592 (E_RNA)
where:
Base-Base interactions energy: -928.274
where: short stacking energy: -407.111
Base-Backbone interact. energy: 0.558
local terms energy: -427.696842
where:
bonds (distance) C4'-P energy: -65.757
bonds (distance) P-C4' energy: -90.637
flat angles C4'-P-C4' energy: -96.512
flat angles P-C4'-P energy: -57.914
tors. eta vs tors. theta energy: -116.877
Dist. restrs. and SS energy: 1.627 (S_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: 283
Temperature: 1.150000
Total energy: -1289.828730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.828730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.144421 (E_RNA)
where:
Base-Base interactions energy: -856.859
where: short stacking energy: -369.866
Base-Backbone interact. energy: -1.412
local terms energy: -432.874339
where:
bonds (distance) C4'-P energy: -91.620
bonds (distance) P-C4' energy: -85.570
flat angles C4'-P-C4' energy: -99.344
flat angles P-C4'-P energy: -61.326
tors. eta vs tors. theta energy: -95.016
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: 7, replica: 5
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -1230.908456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.908456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.829956 (E_RNA)
where:
Base-Base interactions energy: -844.505
where: short stacking energy: -360.081
Base-Backbone interact. energy: 0.146
local terms energy: -387.471439
where:
bonds (distance) C4'-P energy: -81.188
bonds (distance) P-C4' energy: -70.502
flat angles C4'-P-C4' energy: -90.689
flat angles P-C4'-P energy: -59.461
tors. eta vs tors. theta energy: -85.631
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: 8, replica: 2
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -1237.962607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.962607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.141640 (E_RNA)
where:
Base-Base interactions energy: -843.631
where: short stacking energy: -349.102
Base-Backbone interact. energy: -1.123
local terms energy: -395.387921
where:
bonds (distance) C4'-P energy: -66.889
bonds (distance) P-C4' energy: -81.923
flat angles C4'-P-C4' energy: -90.221
flat angles P-C4'-P energy: -60.327
tors. eta vs tors. theta energy: -96.027
Dist. restrs. and SS energy: 2.179 (S_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: 283
Temperature: 1.300000
Total energy: -1101.928290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.928290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.540290 (E_RNA)
where:
Base-Base interactions energy: -710.443
where: short stacking energy: -299.275
Base-Backbone interact. energy: -1.888
local terms energy: -392.209447
where:
bonds (distance) C4'-P energy: -91.372
bonds (distance) P-C4' energy: -85.958
flat angles C4'-P-C4' energy: -88.587
flat angles P-C4'-P energy: -51.998
tors. eta vs tors. theta energy: -74.295
Dist. restrs. and SS energy: 2.612 (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: 1
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -1060.210854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.210854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.601353 (E_RNA)
where:
Base-Base interactions energy: -716.748
where: short stacking energy: -304.580
Base-Backbone interact. energy: -2.130
local terms energy: -343.723727
where:
bonds (distance) C4'-P energy: -59.591
bonds (distance) P-C4' energy: -80.347
flat angles C4'-P-C4' energy: -68.706
flat angles P-C4'-P energy: -66.773
tors. eta vs tors. theta energy: -68.306
Dist. restrs. and SS energy: 2.390 (S_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: 284
Temperature: 0.900000
Total energy: -1735.172094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1735.172094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.865824 (E_RNA)
where:
Base-Base interactions energy: -1221.247
where: short stacking energy: -524.910
Base-Backbone interact. energy: -2.191
local terms energy: -512.427709
where:
bonds (distance) C4'-P energy: -82.657
bonds (distance) P-C4' energy: -88.493
flat angles C4'-P-C4' energy: -113.954
flat angles P-C4'-P energy: -71.858
tors. eta vs tors. theta energy: -155.465
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: 2, replica: 9
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1650.239517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.239517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.956325 (E_RNA)
where:
Base-Base interactions energy: -1136.209
where: short stacking energy: -469.760
Base-Backbone interact. energy: -3.155
local terms energy: -512.591329
where:
bonds (distance) C4'-P energy: -93.998
bonds (distance) P-C4' energy: -93.398
flat angles C4'-P-C4' energy: -98.504
flat angles P-C4'-P energy: -75.673
tors. eta vs tors. theta energy: -151.018
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: 3, replica: 3
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1625.307336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.307336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.600493 (E_RNA)
where:
Base-Base interactions energy: -1113.073
where: short stacking energy: -460.326
Base-Backbone interact. energy: 1.950
local terms energy: -515.477049
where:
bonds (distance) C4'-P energy: -98.895
bonds (distance) P-C4' energy: -93.744
flat angles C4'-P-C4' energy: -107.078
flat angles P-C4'-P energy: -71.145
tors. eta vs tors. theta energy: -144.616
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: 4, replica: 10
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1515.890299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.890299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.813518 (E_RNA)
where:
Base-Base interactions energy: -1020.412
where: short stacking energy: -442.894
Base-Backbone interact. energy: -2.362
local terms energy: -494.039134
where:
bonds (distance) C4'-P energy: -83.376
bonds (distance) P-C4' energy: -94.700
flat angles C4'-P-C4' energy: -109.162
flat angles P-C4'-P energy: -74.131
tors. eta vs tors. theta energy: -132.670
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: 5, replica: 4
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1362.458646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.458646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.444399 (E_RNA)
where:
Base-Base interactions energy: -928.646
where: short stacking energy: -421.928
Base-Backbone interact. energy: 4.855
local terms energy: -439.653429
where:
bonds (distance) C4'-P energy: -82.278
bonds (distance) P-C4' energy: -76.697
flat angles C4'-P-C4' energy: -95.661
flat angles P-C4'-P energy: -64.568
tors. eta vs tors. theta energy: -120.450
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: 6
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -1318.780932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.780932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.694875 (E_RNA)
where:
Base-Base interactions energy: -902.199
where: short stacking energy: -390.246
Base-Backbone interact. energy: -1.104
local terms energy: -416.391440
where:
bonds (distance) C4'-P energy: -79.422
bonds (distance) P-C4' energy: -83.987
flat angles C4'-P-C4' energy: -90.319
flat angles P-C4'-P energy: -48.792
tors. eta vs tors. theta energy: -113.872
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: 7, replica: 2
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -1269.200337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.200337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.833210 (E_RNA)
where:
Base-Base interactions energy: -858.875
where: short stacking energy: -349.105
Base-Backbone interact. energy: -0.985
local terms energy: -410.973082
where:
bonds (distance) C4'-P energy: -79.789
bonds (distance) P-C4' energy: -79.368
flat angles C4'-P-C4' energy: -97.318
flat angles P-C4'-P energy: -65.925
tors. eta vs tors. theta energy: -88.572
Dist. restrs. and SS energy: 1.633 (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: 5
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -1208.670061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.670061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.101842 (E_RNA)
where:
Base-Base interactions energy: -830.573
where: short stacking energy: -327.642
Base-Backbone interact. energy: 0.586
local terms energy: -380.115723
where:
bonds (distance) C4'-P energy: -76.511
bonds (distance) P-C4' energy: -70.540
flat angles C4'-P-C4' energy: -93.799
flat angles P-C4'-P energy: -47.586
tors. eta vs tors. theta energy: -91.680
Dist. restrs. and SS energy: 1.432 (S_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: 284
Temperature: 1.300000
Total energy: -1091.720213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.720213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.111033 (E_RNA)
where:
Base-Base interactions energy: -732.738
where: short stacking energy: -325.610
Base-Backbone interact. energy: 2.343
local terms energy: -362.715679
where:
bonds (distance) C4'-P energy: -62.369
bonds (distance) P-C4' energy: -77.279
flat angles C4'-P-C4' energy: -87.949
flat angles P-C4'-P energy: -49.130
tors. eta vs tors. theta energy: -85.988
Dist. restrs. and SS energy: 1.391 (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: 7
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -1038.985813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.985813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.674694 (E_RNA)
where:
Base-Base interactions energy: -662.201
where: short stacking energy: -299.000
Base-Backbone interact. energy: -0.617
local terms energy: -379.856120
where:
bonds (distance) C4'-P energy: -62.693
bonds (distance) P-C4' energy: -85.217
flat angles C4'-P-C4' energy: -100.793
flat angles P-C4'-P energy: -44.890
tors. eta vs tors. theta energy: -86.264
Dist. restrs. and SS energy: 3.689 (S_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: 285
Temperature: 0.900000
Total energy: -1729.305320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.305320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.958901 (E_RNA)
where:
Base-Base interactions energy: -1195.680
where: short stacking energy: -491.903
Base-Backbone interact. energy: -3.310
local terms energy: -531.968575
where:
bonds (distance) C4'-P energy: -97.769
bonds (distance) P-C4' energy: -93.688
flat angles C4'-P-C4' energy: -116.207
flat angles P-C4'-P energy: -71.445
tors. eta vs tors. theta energy: -152.859
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: 2, replica: 9
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1699.198741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.198741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.924816 (E_RNA)
where:
Base-Base interactions energy: -1154.447
where: short stacking energy: -489.845
Base-Backbone interact. energy: -1.223
local terms energy: -544.254433
where:
bonds (distance) C4'-P energy: -91.054
bonds (distance) P-C4' energy: -89.365
flat angles C4'-P-C4' energy: -114.161
flat angles P-C4'-P energy: -85.375
tors. eta vs tors. theta energy: -164.300
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: 3
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1590.846217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.846217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.720892 (E_RNA)
where:
Base-Base interactions energy: -1092.916
where: short stacking energy: -444.258
Base-Backbone interact. energy: -2.698
local terms energy: -496.106549
where:
bonds (distance) C4'-P energy: -91.636
bonds (distance) P-C4' energy: -86.671
flat angles C4'-P-C4' energy: -108.660
flat angles P-C4'-P energy: -69.531
tors. eta vs tors. theta energy: -139.609
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: 10
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1515.876277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.876277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.504236 (E_RNA)
where:
Base-Base interactions energy: -1031.265
where: short stacking energy: -447.151
Base-Backbone interact. energy: -0.931
local terms energy: -484.309067
where:
bonds (distance) C4'-P energy: -90.059
bonds (distance) P-C4' energy: -99.369
flat angles C4'-P-C4' energy: -107.972
flat angles P-C4'-P energy: -58.812
tors. eta vs tors. theta energy: -128.097
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: 4
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1385.504066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.504066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.937955 (E_RNA)
where:
Base-Base interactions energy: -921.097
where: short stacking energy: -407.889
Base-Backbone interact. energy: -0.712
local terms energy: -465.129357
where:
bonds (distance) C4'-P energy: -104.409
bonds (distance) P-C4' energy: -89.170
flat angles C4'-P-C4' energy: -99.615
flat angles P-C4'-P energy: -65.517
tors. eta vs tors. theta energy: -106.418
Dist. restrs. and SS energy: 1.434 (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: 2
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -1287.510258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.510258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.306522 (E_RNA)
where:
Base-Base interactions energy: -873.246
where: short stacking energy: -378.590
Base-Backbone interact. energy: -4.197
local terms energy: -410.862937
where:
bonds (distance) C4'-P energy: -77.026
bonds (distance) P-C4' energy: -81.293
flat angles C4'-P-C4' energy: -90.401
flat angles P-C4'-P energy: -58.903
tors. eta vs tors. theta energy: -103.240
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: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -1277.171314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.171314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.499437 (E_RNA)
where:
Base-Base interactions energy: -853.648
where: short stacking energy: -375.071
Base-Backbone interact. energy: -2.473
local terms energy: -422.378275
where:
bonds (distance) C4'-P energy: -83.433
bonds (distance) P-C4' energy: -79.840
flat angles C4'-P-C4' energy: -91.017
flat angles P-C4'-P energy: -56.095
tors. eta vs tors. theta energy: -111.994
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: 8, replica: 5
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -1162.951163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.951163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.776773 (E_RNA)
where:
Base-Base interactions energy: -784.150
where: short stacking energy: -315.686
Base-Backbone interact. energy: -3.076
local terms energy: -376.550852
where:
bonds (distance) C4'-P energy: -80.260
bonds (distance) P-C4' energy: -68.679
flat angles C4'-P-C4' energy: -90.168
flat angles P-C4'-P energy: -57.001
tors. eta vs tors. theta energy: -80.443
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: 1
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -1105.221673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.221673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.999742 (E_RNA)
where:
Base-Base interactions energy: -698.982
where: short stacking energy: -311.199
Base-Backbone interact. energy: -0.914
local terms energy: -406.103532
where:
bonds (distance) C4'-P energy: -74.371
bonds (distance) P-C4' energy: -91.453
flat angles C4'-P-C4' energy: -92.513
flat angles P-C4'-P energy: -61.188
tors. eta vs tors. theta energy: -86.579
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: 10, replica: 7
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -1075.786435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.786435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.387694 (E_RNA)
where:
Base-Base interactions energy: -708.934
where: short stacking energy: -281.093
Base-Backbone interact. energy: -0.932
local terms energy: -368.521532
where:
bonds (distance) C4'-P energy: -80.589
bonds (distance) P-C4' energy: -74.375
flat angles C4'-P-C4' energy: -86.648
flat angles P-C4'-P energy: -54.247
tors. eta vs tors. theta energy: -72.662
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: 1, replica: 8
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1732.167687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.167687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.242663 (E_RNA)
where:
Base-Base interactions energy: -1175.647
where: short stacking energy: -504.592
Base-Backbone interact. energy: 0.445
local terms energy: -558.041222
where:
bonds (distance) C4'-P energy: -103.982
bonds (distance) P-C4' energy: -95.363
flat angles C4'-P-C4' energy: -120.563
flat angles P-C4'-P energy: -77.466
tors. eta vs tors. theta energy: -160.667
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: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1668.233078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.233078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.813544 (E_RNA)
where:
Base-Base interactions energy: -1127.548
where: short stacking energy: -450.489
Base-Backbone interact. energy: -1.153
local terms energy: -540.112967
where:
bonds (distance) C4'-P energy: -98.874
bonds (distance) P-C4' energy: -103.212
flat angles C4'-P-C4' energy: -111.065
flat angles P-C4'-P energy: -75.367
tors. eta vs tors. theta energy: -151.594
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: 3, replica: 3
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1598.694731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.694731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.844461 (E_RNA)
where:
Base-Base interactions energy: -1105.981
where: short stacking energy: -452.353
Base-Backbone interact. energy: 2.767
local terms energy: -496.631276
where:
bonds (distance) C4'-P energy: -82.427
bonds (distance) P-C4' energy: -85.410
flat angles C4'-P-C4' energy: -110.332
flat angles P-C4'-P energy: -72.383
tors. eta vs tors. theta energy: -146.080
Dist. restrs. and SS energy: 1.150 (S_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: 286
Temperature: 1.050000
Total energy: -1498.726082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.726082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.415484 (E_RNA)
where:
Base-Base interactions energy: -1018.519
where: short stacking energy: -451.550
Base-Backbone interact. energy: 3.522
local terms energy: -486.418306
where:
bonds (distance) C4'-P energy: -89.033
bonds (distance) P-C4' energy: -98.606
flat angles C4'-P-C4' energy: -91.868
flat angles P-C4'-P energy: -77.632
tors. eta vs tors. theta energy: -129.279
Dist. restrs. and SS energy: 2.689 (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: 4
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1362.216392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.216392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.771978 (E_RNA)
where:
Base-Base interactions energy: -911.274
where: short stacking energy: -396.850
Base-Backbone interact. energy: -2.773
local terms energy: -448.724817
where:
bonds (distance) C4'-P energy: -78.194
bonds (distance) P-C4' energy: -88.306
flat angles C4'-P-C4' energy: -95.358
flat angles P-C4'-P energy: -69.811
tors. eta vs tors. theta energy: -117.056
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: 6, replica: 2
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -1312.131064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.131064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.547143 (E_RNA)
where:
Base-Base interactions energy: -878.960
where: short stacking energy: -362.045
Base-Backbone interact. energy: -1.751
local terms energy: -433.836042
where:
bonds (distance) C4'-P energy: -92.504
bonds (distance) P-C4' energy: -72.836
flat angles C4'-P-C4' energy: -100.048
flat angles P-C4'-P energy: -65.541
tors. eta vs tors. theta energy: -102.907
Dist. restrs. and SS energy: 2.416 (S_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: 286
Temperature: 1.200000
Total energy: -1224.651005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.651005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.834002 (E_RNA)
where:
Base-Base interactions energy: -783.158
where: short stacking energy: -341.003
Base-Backbone interact. energy: -1.607
local terms energy: -441.068970
where:
bonds (distance) C4'-P energy: -84.822
bonds (distance) P-C4' energy: -96.372
flat angles C4'-P-C4' energy: -102.802
flat angles P-C4'-P energy: -58.532
tors. eta vs tors. theta energy: -98.541
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: 286
Temperature: 1.250000
Total energy: -1182.001999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.001999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.576783 (E_RNA)
where:
Base-Base interactions energy: -793.351
where: short stacking energy: -327.752
Base-Backbone interact. energy: -1.849
local terms energy: -388.377379
where:
bonds (distance) C4'-P energy: -72.467
bonds (distance) P-C4' energy: -76.949
flat angles C4'-P-C4' energy: -85.300
flat angles P-C4'-P energy: -64.638
tors. eta vs tors. theta energy: -89.024
Dist. restrs. and SS energy: 1.575 (S_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: 286
Temperature: 1.300000
Total energy: -1059.261207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.261207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.073179 (E_RNA)
where:
Base-Base interactions energy: -686.286
where: short stacking energy: -286.125
Base-Backbone interact. energy: 1.946
local terms energy: -376.733517
where:
bonds (distance) C4'-P energy: -84.505
bonds (distance) P-C4' energy: -65.835
flat angles C4'-P-C4' energy: -93.479
flat angles P-C4'-P energy: -49.073
tors. eta vs tors. theta energy: -83.841
Dist. restrs. and SS energy: 1.812 (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: 286
Temperature: 1.350000
Total energy: -1057.831705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.831705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.891252 (E_RNA)
where:
Base-Base interactions energy: -692.355
where: short stacking energy: -296.417
Base-Backbone interact. energy: 0.288
local terms energy: -367.824110
where:
bonds (distance) C4'-P energy: -74.061
bonds (distance) P-C4' energy: -79.501
flat angles C4'-P-C4' energy: -73.925
flat angles P-C4'-P energy: -59.110
tors. eta vs tors. theta energy: -81.226
Dist. restrs. and SS energy: 2.060 (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: 8
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1748.212289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1748.212289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.467097 (E_RNA)
where:
Base-Base interactions energy: -1182.118
where: short stacking energy: -516.300
Base-Backbone interact. energy: -2.213
local terms energy: -564.136407
where:
bonds (distance) C4'-P energy: -102.500
bonds (distance) P-C4' energy: -103.234
flat angles C4'-P-C4' energy: -110.627
flat angles P-C4'-P energy: -80.512
tors. eta vs tors. theta energy: -167.263
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: 9
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1639.001486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.001486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.785655 (E_RNA)
where:
Base-Base interactions energy: -1121.951
where: short stacking energy: -477.302
Base-Backbone interact. energy: -4.166
local terms energy: -513.668064
where:
bonds (distance) C4'-P energy: -87.855
bonds (distance) P-C4' energy: -104.483
flat angles C4'-P-C4' energy: -112.671
flat angles P-C4'-P energy: -71.871
tors. eta vs tors. theta energy: -136.788
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: 3, replica: 3
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1630.055180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.055180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.318041 (E_RNA)
where:
Base-Base interactions energy: -1103.276
where: short stacking energy: -457.866
Base-Backbone interact. energy: -1.966
local terms energy: -526.075338
where:
bonds (distance) C4'-P energy: -89.956
bonds (distance) P-C4' energy: -103.032
flat angles C4'-P-C4' energy: -113.713
flat angles P-C4'-P energy: -74.187
tors. eta vs tors. theta energy: -145.187
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: 4, replica: 10
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1532.522636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.522636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.658566 (E_RNA)
where:
Base-Base interactions energy: -1049.979
where: short stacking energy: -435.540
Base-Backbone interact. energy: -0.072
local terms energy: -483.606937
where:
bonds (distance) C4'-P energy: -80.624
bonds (distance) P-C4' energy: -96.446
flat angles C4'-P-C4' energy: -98.333
flat angles P-C4'-P energy: -70.217
tors. eta vs tors. theta energy: -137.987
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: 5, replica: 4
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1354.294224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.294224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.173255 (E_RNA)
where:
Base-Base interactions energy: -895.400
where: short stacking energy: -378.496
Base-Backbone interact. energy: -3.926
local terms energy: -456.847231
where:
bonds (distance) C4'-P energy: -91.327
bonds (distance) P-C4' energy: -86.719
flat angles C4'-P-C4' energy: -100.018
flat angles P-C4'-P energy: -63.718
tors. eta vs tors. theta energy: -115.065
Dist. restrs. and SS energy: 1.879 (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: 2
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1300.195375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.195375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.273637 (E_RNA)
where:
Base-Base interactions energy: -851.832
where: short stacking energy: -376.475
Base-Backbone interact. energy: 1.159
local terms energy: -451.600298
where:
bonds (distance) C4'-P energy: -85.615
bonds (distance) P-C4' energy: -93.714
flat angles C4'-P-C4' energy: -97.516
flat angles P-C4'-P energy: -66.997
tors. eta vs tors. theta energy: -107.758
Dist. restrs. and SS energy: 2.078 (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: 5
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -1195.965451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.965451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.563533 (E_RNA)
where:
Base-Base interactions energy: -796.904
where: short stacking energy: -356.925
Base-Backbone interact. energy: 3.463
local terms energy: -404.122422
where:
bonds (distance) C4'-P energy: -85.049
bonds (distance) P-C4' energy: -60.727
flat angles C4'-P-C4' energy: -93.817
flat angles P-C4'-P energy: -59.555
tors. eta vs tors. theta energy: -104.974
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: 8, replica: 7
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -1117.618584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.618584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.023894 (E_RNA)
where:
Base-Base interactions energy: -732.084
where: short stacking energy: -301.020
Base-Backbone interact. energy: 0.036
local terms energy: -387.976114
where:
bonds (distance) C4'-P energy: -89.701
bonds (distance) P-C4' energy: -66.574
flat angles C4'-P-C4' energy: -92.189
flat angles P-C4'-P energy: -55.508
tors. eta vs tors. theta energy: -84.004
Dist. restrs. and SS energy: 2.405 (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: 6
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -1167.321418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.321418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.187620 (E_RNA)
where:
Base-Base interactions energy: -794.703
where: short stacking energy: -306.088
Base-Backbone interact. energy: 1.305
local terms energy: -375.789274
where:
bonds (distance) C4'-P energy: -79.149
bonds (distance) P-C4' energy: -89.608
flat angles C4'-P-C4' energy: -79.180
flat angles P-C4'-P energy: -49.356
tors. eta vs tors. theta energy: -78.496
Dist. restrs. and SS energy: 1.866 (S_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: 287
Temperature: 1.350000
Total energy: -1039.869801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.869801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.635439 (E_RNA)
where:
Base-Base interactions energy: -697.828
where: short stacking energy: -285.658
Base-Backbone interact. energy: -0.983
local terms energy: -342.824654
where:
bonds (distance) C4'-P energy: -72.661
bonds (distance) P-C4' energy: -80.475
flat angles C4'-P-C4' energy: -68.193
flat angles P-C4'-P energy: -35.787
tors. eta vs tors. theta energy: -85.709
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: 1, replica: 8
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1754.791256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.791256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.659492 (E_RNA)
where:
Base-Base interactions energy: -1203.256
where: short stacking energy: -540.824
Base-Backbone interact. energy: -1.414
local terms energy: -550.989636
where:
bonds (distance) C4'-P energy: -94.989
bonds (distance) P-C4' energy: -94.262
flat angles C4'-P-C4' energy: -113.988
flat angles P-C4'-P energy: -77.064
tors. eta vs tors. theta energy: -170.686
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: 9
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1634.290886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.290886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.082638 (E_RNA)
where:
Base-Base interactions energy: -1116.321
where: short stacking energy: -500.608
Base-Backbone interact. energy: -2.436
local terms energy: -516.325200
where:
bonds (distance) C4'-P energy: -87.856
bonds (distance) P-C4' energy: -89.648
flat angles C4'-P-C4' energy: -114.470
flat angles P-C4'-P energy: -70.180
tors. eta vs tors. theta energy: -154.171
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: 3, replica: 3
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1607.479148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.479148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.783362 (E_RNA)
where:
Base-Base interactions energy: -1092.079
where: short stacking energy: -471.423
Base-Backbone interact. energy: 0.089
local terms energy: -515.793511
where:
bonds (distance) C4'-P energy: -86.628
bonds (distance) P-C4' energy: -99.702
flat angles C4'-P-C4' energy: -111.584
flat angles P-C4'-P energy: -73.283
tors. eta vs tors. theta energy: -144.597
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: 10
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1530.891092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.891092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.749501 (E_RNA)
where:
Base-Base interactions energy: -1030.286
where: short stacking energy: -461.203
Base-Backbone interact. energy: -1.040
local terms energy: -500.423075
where:
bonds (distance) C4'-P energy: -91.463
bonds (distance) P-C4' energy: -95.371
flat angles C4'-P-C4' energy: -100.965
flat angles P-C4'-P energy: -78.045
tors. eta vs tors. theta energy: -134.579
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: 5, replica: 2
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1322.386387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.386387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.469975 (E_RNA)
where:
Base-Base interactions energy: -890.291
where: short stacking energy: -389.773
Base-Backbone interact. energy: -0.567
local terms energy: -432.612313
where:
bonds (distance) C4'-P energy: -85.745
bonds (distance) P-C4' energy: -85.221
flat angles C4'-P-C4' energy: -95.295
flat angles P-C4'-P energy: -56.125
tors. eta vs tors. theta energy: -110.226
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: 6, replica: 4
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -1322.886393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.886393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.205948 (E_RNA)
where:
Base-Base interactions energy: -894.516
where: short stacking energy: -390.261
Base-Backbone interact. energy: 0.211
local terms energy: -429.900269
where:
bonds (distance) C4'-P energy: -73.943
bonds (distance) P-C4' energy: -94.966
flat angles C4'-P-C4' energy: -99.799
flat angles P-C4'-P energy: -58.664
tors. eta vs tors. theta energy: -102.528
Dist. restrs. and SS energy: 1.320 (S_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: 288
Temperature: 1.200000
Total energy: -1256.806028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.806028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.228264 (E_RNA)
where:
Base-Base interactions energy: -845.307
where: short stacking energy: -368.068
Base-Backbone interact. energy: -1.110
local terms energy: -411.810746
where:
bonds (distance) C4'-P energy: -76.886
bonds (distance) P-C4' energy: -85.991
flat angles C4'-P-C4' energy: -90.978
flat angles P-C4'-P energy: -55.387
tors. eta vs tors. theta energy: -102.569
Dist. restrs. and SS energy: 1.422 (S_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: 288
Temperature: 1.250000
Total energy: -1160.438466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.438466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.021936 (E_RNA)
where:
Base-Base interactions energy: -766.832
where: short stacking energy: -315.274
Base-Backbone interact. energy: 4.023
local terms energy: -400.213071
where:
bonds (distance) C4'-P energy: -95.145
bonds (distance) P-C4' energy: -86.538
flat angles C4'-P-C4' energy: -86.311
flat angles P-C4'-P energy: -49.620
tors. eta vs tors. theta energy: -82.599
Dist. restrs. and SS energy: 2.583 (S_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: 288
Temperature: 1.300000
Total energy: -1142.823747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.823747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.400614 (E_RNA)
where:
Base-Base interactions energy: -766.325
where: short stacking energy: -320.371
Base-Backbone interact. energy: -2.728
local terms energy: -375.347350
where:
bonds (distance) C4'-P energy: -76.298
bonds (distance) P-C4' energy: -71.071
flat angles C4'-P-C4' energy: -83.494
flat angles P-C4'-P energy: -57.038
tors. eta vs tors. theta energy: -87.446
Dist. restrs. and SS energy: 1.577 (S_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: 288
Temperature: 1.350000
Total energy: -1081.114761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.114761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.590494 (E_RNA)
where:
Base-Base interactions energy: -710.683
where: short stacking energy: -310.911
Base-Backbone interact. energy: -1.406
local terms energy: -370.502121
where:
bonds (distance) C4'-P energy: -78.981
bonds (distance) P-C4' energy: -85.640
flat angles C4'-P-C4' energy: -74.052
flat angles P-C4'-P energy: -53.483
tors. eta vs tors. theta energy: -78.346
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: 1, replica: 8
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1702.933108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.933108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.917721 (E_RNA)
where:
Base-Base interactions energy: -1164.476
where: short stacking energy: -498.766
Base-Backbone interact. energy: -5.142
local terms energy: -534.299564
where:
bonds (distance) C4'-P energy: -87.235
bonds (distance) P-C4' energy: -110.871
flat angles C4'-P-C4' energy: -111.596
flat angles P-C4'-P energy: -70.620
tors. eta vs tors. theta energy: -153.978
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: 2, replica: 3
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1673.798036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.798036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.245869 (E_RNA)
where:
Base-Base interactions energy: -1144.876
where: short stacking energy: -477.794
Base-Backbone interact. energy: -1.297
local terms energy: -528.072835
where:
bonds (distance) C4'-P energy: -90.717
bonds (distance) P-C4' energy: -97.078
flat angles C4'-P-C4' energy: -102.296
flat angles P-C4'-P energy: -86.080
tors. eta vs tors. theta energy: -151.902
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: 3, replica: 9
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1607.591649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.591649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.725315 (E_RNA)
where:
Base-Base interactions energy: -1091.187
where: short stacking energy: -471.299
Base-Backbone interact. energy: -1.912
local terms energy: -515.626256
where:
bonds (distance) C4'-P energy: -92.595
bonds (distance) P-C4' energy: -94.176
flat angles C4'-P-C4' energy: -105.881
flat angles P-C4'-P energy: -71.407
tors. eta vs tors. theta energy: -151.567
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: 4, replica: 10
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1527.590656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.590656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.011556 (E_RNA)
where:
Base-Base interactions energy: -1053.719
where: short stacking energy: -456.514
Base-Backbone interact. energy: -1.077
local terms energy: -474.215575
where:
bonds (distance) C4'-P energy: -91.426
bonds (distance) P-C4' energy: -73.252
flat angles C4'-P-C4' energy: -107.864
flat angles P-C4'-P energy: -64.369
tors. eta vs tors. theta energy: -137.304
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: 5, replica: 2
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1350.272034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.272034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.627629 (E_RNA)
where:
Base-Base interactions energy: -904.324
where: short stacking energy: -384.866
Base-Backbone interact. energy: -1.856
local terms energy: -446.447679
where:
bonds (distance) C4'-P energy: -72.223
bonds (distance) P-C4' energy: -94.848
flat angles C4'-P-C4' energy: -102.281
flat angles P-C4'-P energy: -58.432
tors. eta vs tors. theta energy: -118.664
Dist. restrs. and SS energy: 2.356 (S_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: 289
Temperature: 1.150000
Total energy: -1282.932315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.932315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.698660 (E_RNA)
where:
Base-Base interactions energy: -870.903
where: short stacking energy: -374.621
Base-Backbone interact. energy: 1.792
local terms energy: -415.587942
where:
bonds (distance) C4'-P energy: -79.377
bonds (distance) P-C4' energy: -86.979
flat angles C4'-P-C4' energy: -85.401
flat angles P-C4'-P energy: -64.516
tors. eta vs tors. theta energy: -99.315
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: 7, replica: 4
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -1255.254196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.254196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.595637 (E_RNA)
where:
Base-Base interactions energy: -833.479
where: short stacking energy: -323.204
Base-Backbone interact. energy: -2.416
local terms energy: -421.700709
where:
bonds (distance) C4'-P energy: -91.722
bonds (distance) P-C4' energy: -82.856
flat angles C4'-P-C4' energy: -96.044
flat angles P-C4'-P energy: -59.993
tors. eta vs tors. theta energy: -91.085
Dist. restrs. and SS energy: 2.341 (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: 7
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -1160.347996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.347996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.913426 (E_RNA)
where:
Base-Base interactions energy: -759.705
where: short stacking energy: -320.972
Base-Backbone interact. energy: -1.002
local terms energy: -401.206594
where:
bonds (distance) C4'-P energy: -77.191
bonds (distance) P-C4' energy: -85.739
flat angles C4'-P-C4' energy: -90.173
flat angles P-C4'-P energy: -58.985
tors. eta vs tors. theta energy: -89.118
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: 6
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -1161.326805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.326805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.390511 (E_RNA)
where:
Base-Base interactions energy: -804.712
where: short stacking energy: -324.440
Base-Backbone interact. energy: -0.940
local terms energy: -356.738417
where:
bonds (distance) C4'-P energy: -69.973
bonds (distance) P-C4' energy: -76.414
flat angles C4'-P-C4' energy: -73.756
flat angles P-C4'-P energy: -50.851
tors. eta vs tors. theta energy: -85.745
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: 10, replica: 1
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -1072.112729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.112729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.180604 (E_RNA)
where:
Base-Base interactions energy: -729.171
where: short stacking energy: -320.842
Base-Backbone interact. energy: -1.268
local terms energy: -342.741810
where:
bonds (distance) C4'-P energy: -71.489
bonds (distance) P-C4' energy: -74.039
flat angles C4'-P-C4' energy: -87.882
flat angles P-C4'-P energy: -40.588
tors. eta vs tors. theta energy: -68.744
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: 1, replica: 3
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1702.939623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.939623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.322216 (E_RNA)
where:
Base-Base interactions energy: -1149.742
where: short stacking energy: -498.591
Base-Backbone interact. energy: -1.156
local terms energy: -553.424846
where:
bonds (distance) C4'-P energy: -100.703
bonds (distance) P-C4' energy: -103.972
flat angles C4'-P-C4' energy: -111.373
flat angles P-C4'-P energy: -78.472
tors. eta vs tors. theta energy: -158.905
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: 2, replica: 8
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1698.231705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.231705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.572030 (E_RNA)
where:
Base-Base interactions energy: -1172.157
where: short stacking energy: -520.803
Base-Backbone interact. energy: -1.138
local terms energy: -526.277162
where:
bonds (distance) C4'-P energy: -95.720
bonds (distance) P-C4' energy: -81.200
flat angles C4'-P-C4' energy: -114.098
flat angles P-C4'-P energy: -66.117
tors. eta vs tors. theta energy: -169.142
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: 3, replica: 9
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1605.827427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.827427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.661525 (E_RNA)
where:
Base-Base interactions energy: -1086.535
where: short stacking energy: -462.423
Base-Backbone interact. energy: 0.075
local terms energy: -520.201753
where:
bonds (distance) C4'-P energy: -88.422
bonds (distance) P-C4' energy: -104.701
flat angles C4'-P-C4' energy: -105.300
flat angles P-C4'-P energy: -77.267
tors. eta vs tors. theta energy: -144.511
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: 10
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1485.748101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.748101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.591271 (E_RNA)
where:
Base-Base interactions energy: -1032.996
where: short stacking energy: -437.784
Base-Backbone interact. energy: -1.861
local terms energy: -451.733846
where:
bonds (distance) C4'-P energy: -74.177
bonds (distance) P-C4' energy: -79.200
flat angles C4'-P-C4' energy: -95.866
flat angles P-C4'-P energy: -68.268
tors. eta vs tors. theta energy: -134.224
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: 5, replica: 2
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1336.164121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.164121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.304644 (E_RNA)
where:
Base-Base interactions energy: -885.664
where: short stacking energy: -392.969
Base-Backbone interact. energy: -1.709
local terms energy: -450.931737
where:
bonds (distance) C4'-P energy: -96.479
bonds (distance) P-C4' energy: -86.618
flat angles C4'-P-C4' energy: -96.185
flat angles P-C4'-P energy: -58.662
tors. eta vs tors. theta energy: -112.988
Dist. restrs. and SS energy: 2.141 (S_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: 290
Temperature: 1.150000
Total energy: -1307.415942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.415942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.301821 (E_RNA)
where:
Base-Base interactions energy: -874.205
where: short stacking energy: -377.876
Base-Backbone interact. energy: -2.562
local terms energy: -431.534825
where:
bonds (distance) C4'-P energy: -85.607
bonds (distance) P-C4' energy: -91.076
flat angles C4'-P-C4' energy: -87.701
flat angles P-C4'-P energy: -52.947
tors. eta vs tors. theta energy: -114.205
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: 7, replica: 4
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -1286.584657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.584657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.076193 (E_RNA)
where:
Base-Base interactions energy: -864.865
where: short stacking energy: -361.749
Base-Backbone interact. energy: -1.827
local terms energy: -422.384173
where:
bonds (distance) C4'-P energy: -78.636
bonds (distance) P-C4' energy: -88.810
flat angles C4'-P-C4' energy: -90.163
flat angles P-C4'-P energy: -55.394
tors. eta vs tors. theta energy: -109.382
Dist. restrs. and SS energy: 2.492 (S_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: 290
Temperature: 1.250000
Total energy: -1128.853942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.853942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.238296 (E_RNA)
where:
Base-Base interactions energy: -721.869
where: short stacking energy: -307.615
Base-Backbone interact. energy: -0.199
local terms energy: -408.170584
where:
bonds (distance) C4'-P energy: -85.256
bonds (distance) P-C4' energy: -89.047
flat angles C4'-P-C4' energy: -88.490
flat angles P-C4'-P energy: -63.433
tors. eta vs tors. theta energy: -81.944
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: 9, replica: 6
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -1141.652112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.652112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.601118 (E_RNA)
where:
Base-Base interactions energy: -784.421
where: short stacking energy: -312.709
Base-Backbone interact. energy: 0.827
local terms energy: -359.007522
where:
bonds (distance) C4'-P energy: -70.314
bonds (distance) P-C4' energy: -74.474
flat angles C4'-P-C4' energy: -83.578
flat angles P-C4'-P energy: -45.607
tors. eta vs tors. theta energy: -85.035
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: 10, replica: 1
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -1080.147748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.147748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.215313 (E_RNA)
where:
Base-Base interactions energy: -697.044
where: short stacking energy: -286.936
Base-Backbone interact. energy: -1.341
local terms energy: -382.830551
where:
bonds (distance) C4'-P energy: -80.476
bonds (distance) P-C4' energy: -88.377
flat angles C4'-P-C4' energy: -86.321
flat angles P-C4'-P energy: -47.635
tors. eta vs tors. theta energy: -80.022
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: 1, replica: 3
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1726.230765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.230765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.602620 (E_RNA)
where:
Base-Base interactions energy: -1148.951
where: short stacking energy: -509.635
Base-Backbone interact. energy: 0.099
local terms energy: -578.750292
where:
bonds (distance) C4'-P energy: -107.737
bonds (distance) P-C4' energy: -98.788
flat angles C4'-P-C4' energy: -118.996
flat angles P-C4'-P energy: -88.559
tors. eta vs tors. theta energy: -164.671
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: 2, replica: 8
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1730.622070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1730.622070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.751324 (E_RNA)
where:
Base-Base interactions energy: -1189.448
where: short stacking energy: -530.652
Base-Backbone interact. energy: -0.949
local terms energy: -541.354166
where:
bonds (distance) C4'-P energy: -98.215
bonds (distance) P-C4' energy: -89.527
flat angles C4'-P-C4' energy: -117.606
flat angles P-C4'-P energy: -64.982
tors. eta vs tors. theta energy: -171.024
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: 3, replica: 9
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1618.205870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.205870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.468276 (E_RNA)
where:
Base-Base interactions energy: -1108.936
where: short stacking energy: -474.028
Base-Backbone interact. energy: -2.118
local terms energy: -508.414266
where:
bonds (distance) C4'-P energy: -90.287
bonds (distance) P-C4' energy: -92.186
flat angles C4'-P-C4' energy: -100.868
flat angles P-C4'-P energy: -77.987
tors. eta vs tors. theta energy: -147.087
Dist. restrs. and SS energy: 1.262 (S_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: 291
Temperature: 1.050000
Total energy: -1532.896858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.896858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.808850 (E_RNA)
where:
Base-Base interactions energy: -1032.739
where: short stacking energy: -462.455
Base-Backbone interact. energy: -1.323
local terms energy: -499.746853
where:
bonds (distance) C4'-P energy: -78.289
bonds (distance) P-C4' energy: -88.206
flat angles C4'-P-C4' energy: -108.033
flat angles P-C4'-P energy: -74.370
tors. eta vs tors. theta energy: -150.848
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: 2
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1317.376112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.376112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.023064 (E_RNA)
where:
Base-Base interactions energy: -865.345
where: short stacking energy: -383.581
Base-Backbone interact. energy: 0.012
local terms energy: -453.690260
where:
bonds (distance) C4'-P energy: -82.558
bonds (distance) P-C4' energy: -96.324
flat angles C4'-P-C4' energy: -96.459
flat angles P-C4'-P energy: -61.786
tors. eta vs tors. theta energy: -116.563
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: 6, replica: 5
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1273.655548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.655548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.123203 (E_RNA)
where:
Base-Base interactions energy: -857.059
where: short stacking energy: -370.866
Base-Backbone interact. energy: 0.363
local terms energy: -418.427387
where:
bonds (distance) C4'-P energy: -87.750
bonds (distance) P-C4' energy: -82.024
flat angles C4'-P-C4' energy: -97.386
flat angles P-C4'-P energy: -54.250
tors. eta vs tors. theta energy: -97.016
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: 7, replica: 4
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -1242.891730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.891730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.768970 (E_RNA)
where:
Base-Base interactions energy: -822.983
where: short stacking energy: -357.952
Base-Backbone interact. energy: -3.705
local terms energy: -418.080871
where:
bonds (distance) C4'-P energy: -83.490
bonds (distance) P-C4' energy: -78.059
flat angles C4'-P-C4' energy: -86.139
flat angles P-C4'-P energy: -60.783
tors. eta vs tors. theta energy: -109.609
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: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -1110.474086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.474086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.942462 (E_RNA)
where:
Base-Base interactions energy: -735.581
where: short stacking energy: -318.349
Base-Backbone interact. energy: -2.730
local terms energy: -374.631923
where:
bonds (distance) C4'-P energy: -85.704
bonds (distance) P-C4' energy: -75.157
flat angles C4'-P-C4' energy: -83.063
flat angles P-C4'-P energy: -52.064
tors. eta vs tors. theta energy: -78.644
Dist. restrs. and SS energy: 2.468 (S_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: -1128.407254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.407254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.898974 (E_RNA)
where:
Base-Base interactions energy: -760.868
where: short stacking energy: -309.517
Base-Backbone interact. energy: 1.169
local terms energy: -370.199643
where:
bonds (distance) C4'-P energy: -60.835
bonds (distance) P-C4' energy: -85.855
flat angles C4'-P-C4' energy: -79.106
flat angles P-C4'-P energy: -62.112
tors. eta vs tors. theta energy: -82.291
Dist. restrs. and SS energy: 1.492 (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: 1
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -1031.979935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.979935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.694285 (E_RNA)
where:
Base-Base interactions energy: -709.773
where: short stacking energy: -297.628
Base-Backbone interact. energy: 5.008
local terms energy: -329.928899
where:
bonds (distance) C4'-P energy: -62.729
bonds (distance) P-C4' energy: -66.464
flat angles C4'-P-C4' energy: -76.165
flat angles P-C4'-P energy: -42.383
tors. eta vs tors. theta energy: -82.187
Dist. restrs. and SS energy: 2.714 (S_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: 292
Temperature: 0.900000
Total energy: -1719.418193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.418193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.651503 (E_RNA)
where:
Base-Base interactions energy: -1167.177
where: short stacking energy: -502.770
Base-Backbone interact. energy: -3.643
local terms energy: -549.831267
where:
bonds (distance) C4'-P energy: -99.801
bonds (distance) P-C4' energy: -99.661
flat angles C4'-P-C4' energy: -117.971
flat angles P-C4'-P energy: -82.663
tors. eta vs tors. theta energy: -149.735
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: 2, replica: 8
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1708.930101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.930101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.675846 (E_RNA)
where:
Base-Base interactions energy: -1180.156
where: short stacking energy: -511.143
Base-Backbone interact. energy: -3.156
local terms energy: -527.364070
where:
bonds (distance) C4'-P energy: -93.680
bonds (distance) P-C4' energy: -92.846
flat angles C4'-P-C4' energy: -108.179
flat angles P-C4'-P energy: -78.028
tors. eta vs tors. theta energy: -154.631
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: 3, replica: 9
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1572.896997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.896997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.416105 (E_RNA)
where:
Base-Base interactions energy: -1064.466
where: short stacking energy: -462.350
Base-Backbone interact. energy: -1.093
local terms energy: -508.856503
where:
bonds (distance) C4'-P energy: -94.365
bonds (distance) P-C4' energy: -89.592
flat angles C4'-P-C4' energy: -115.364
flat angles P-C4'-P energy: -61.716
tors. eta vs tors. theta energy: -147.819
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: 4, replica: 10
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1522.485333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.485333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.603983 (E_RNA)
where:
Base-Base interactions energy: -1033.591
where: short stacking energy: -431.500
Base-Backbone interact. energy: -1.366
local terms energy: -488.646762
where:
bonds (distance) C4'-P energy: -82.516
bonds (distance) P-C4' energy: -101.979
flat angles C4'-P-C4' energy: -104.773
flat angles P-C4'-P energy: -66.195
tors. eta vs tors. theta energy: -133.183
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: 5, replica: 5
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1317.155531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.155531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.930728 (E_RNA)
where:
Base-Base interactions energy: -871.831
where: short stacking energy: -383.166
Base-Backbone interact. energy: 0.822
local terms energy: -447.921546
where:
bonds (distance) C4'-P energy: -83.138
bonds (distance) P-C4' energy: -87.081
flat angles C4'-P-C4' energy: -102.466
flat angles P-C4'-P energy: -65.158
tors. eta vs tors. theta energy: -110.078
Dist. restrs. and SS energy: 1.775 (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: 2
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -1290.963017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.963017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.000633 (E_RNA)
where:
Base-Base interactions energy: -852.095
where: short stacking energy: -363.817
Base-Backbone interact. energy: -1.485
local terms energy: -438.420066
where:
bonds (distance) C4'-P energy: -91.389
bonds (distance) P-C4' energy: -84.609
flat angles C4'-P-C4' energy: -93.788
flat angles P-C4'-P energy: -64.488
tors. eta vs tors. theta energy: -104.146
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: 7, replica: 4
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -1259.363059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.363059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.725703 (E_RNA)
where:
Base-Base interactions energy: -833.956
where: short stacking energy: -368.474
Base-Backbone interact. energy: -1.688
local terms energy: -426.080947
where:
bonds (distance) C4'-P energy: -78.866
bonds (distance) P-C4' energy: -74.105
flat angles C4'-P-C4' energy: -93.809
flat angles P-C4'-P energy: -66.357
tors. eta vs tors. theta energy: -112.944
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: 8, replica: 7
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -1126.493813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.493813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.547826 (E_RNA)
where:
Base-Base interactions energy: -745.246
where: short stacking energy: -294.302
Base-Backbone interact. energy: 0.740
local terms energy: -384.041973
where:
bonds (distance) C4'-P energy: -84.039
bonds (distance) P-C4' energy: -79.713
flat angles C4'-P-C4' energy: -81.735
flat angles P-C4'-P energy: -68.019
tors. eta vs tors. theta energy: -70.536
Dist. restrs. and SS energy: 2.054 (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: 6
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -1088.721018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.721018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.642621 (E_RNA)
where:
Base-Base interactions energy: -732.654
where: short stacking energy: -308.310
Base-Backbone interact. energy: 7.709
local terms energy: -364.697758
where:
bonds (distance) C4'-P energy: -69.660
bonds (distance) P-C4' energy: -76.932
flat angles C4'-P-C4' energy: -80.746
flat angles P-C4'-P energy: -53.445
tors. eta vs tors. theta energy: -83.914
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: 10, replica: 1
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -1074.418689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.418689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.226731 (E_RNA)
where:
Base-Base interactions energy: -703.246
where: short stacking energy: -294.421
Base-Backbone interact. energy: -1.378
local terms energy: -371.602309
where:
bonds (distance) C4'-P energy: -72.222
bonds (distance) P-C4' energy: -80.507
flat angles C4'-P-C4' energy: -90.653
flat angles P-C4'-P energy: -49.232
tors. eta vs tors. theta energy: -78.989
Dist. restrs. and SS energy: 1.808 (S_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: 293
Temperature: 0.900000
Total energy: -1682.033819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.033819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.521014 (E_RNA)
where:
Base-Base interactions energy: -1135.092
where: short stacking energy: -496.538
Base-Backbone interact. energy: -2.234
local terms energy: -545.195475
where:
bonds (distance) C4'-P energy: -96.255
bonds (distance) P-C4' energy: -101.245
flat angles C4'-P-C4' energy: -112.399
flat angles P-C4'-P energy: -75.687
tors. eta vs tors. theta energy: -159.609
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: 2, replica: 8
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1674.282548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.282548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.031515 (E_RNA)
where:
Base-Base interactions energy: -1158.713
where: short stacking energy: -497.045
Base-Backbone interact. energy: -1.984
local terms energy: -514.334298
where:
bonds (distance) C4'-P energy: -84.653
bonds (distance) P-C4' energy: -93.097
flat angles C4'-P-C4' energy: -110.515
flat angles P-C4'-P energy: -66.347
tors. eta vs tors. theta energy: -159.722
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: 9
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1527.827459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.827459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.155128 (E_RNA)
where:
Base-Base interactions energy: -1049.710
where: short stacking energy: -453.229
Base-Backbone interact. energy: -2.358
local terms energy: -476.086764
where:
bonds (distance) C4'-P energy: -65.096
bonds (distance) P-C4' energy: -88.550
flat angles C4'-P-C4' energy: -112.935
flat angles P-C4'-P energy: -69.489
tors. eta vs tors. theta energy: -140.016
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: 4, replica: 10
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1477.597843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.597843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.235751 (E_RNA)
where:
Base-Base interactions energy: -1004.068
where: short stacking energy: -409.338
Base-Backbone interact. energy: -2.534
local terms energy: -471.633521
where:
bonds (distance) C4'-P energy: -86.151
bonds (distance) P-C4' energy: -93.557
flat angles C4'-P-C4' energy: -106.116
flat angles P-C4'-P energy: -65.749
tors. eta vs tors. theta energy: -120.061
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: 5, replica: 5
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1326.611550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.611550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.784434 (E_RNA)
where:
Base-Base interactions energy: -882.602
where: short stacking energy: -401.454
Base-Backbone interact. energy: 0.226
local terms energy: -445.408806
where:
bonds (distance) C4'-P energy: -80.428
bonds (distance) P-C4' energy: -88.678
flat angles C4'-P-C4' energy: -103.474
flat angles P-C4'-P energy: -59.160
tors. eta vs tors. theta energy: -113.669
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: 6, replica: 2
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1302.756147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.756147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.810570 (E_RNA)
where:
Base-Base interactions energy: -864.607
where: short stacking energy: -372.632
Base-Backbone interact. energy: -2.948
local terms energy: -436.255872
where:
bonds (distance) C4'-P energy: -76.656
bonds (distance) P-C4' energy: -95.619
flat angles C4'-P-C4' energy: -90.557
flat angles P-C4'-P energy: -59.858
tors. eta vs tors. theta energy: -113.565
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: 4
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -1255.959193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.959193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.360694 (E_RNA)
where:
Base-Base interactions energy: -849.215
where: short stacking energy: -367.179
Base-Backbone interact. energy: -2.931
local terms energy: -405.214626
where:
bonds (distance) C4'-P energy: -74.996
bonds (distance) P-C4' energy: -85.911
flat angles C4'-P-C4' energy: -87.487
flat angles P-C4'-P energy: -54.960
tors. eta vs tors. theta energy: -101.861
Dist. restrs. and SS energy: 1.402 (S_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: 293
Temperature: 1.250000
Total energy: -1129.515944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.515944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.032156 (E_RNA)
where:
Base-Base interactions energy: -752.878
where: short stacking energy: -317.471
Base-Backbone interact. energy: -0.316
local terms energy: -378.838463
where:
bonds (distance) C4'-P energy: -69.625
bonds (distance) P-C4' energy: -85.506
flat angles C4'-P-C4' energy: -96.548
flat angles P-C4'-P energy: -42.443
tors. eta vs tors. theta energy: -84.717
Dist. restrs. and SS energy: 2.516 (S_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: 293
Temperature: 1.300000
Total energy: -1056.495592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.495592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.149692 (E_RNA)
where:
Base-Base interactions energy: -666.617
where: short stacking energy: -295.600
Base-Backbone interact. energy: 0.843
local terms energy: -391.376098
where:
bonds (distance) C4'-P energy: -67.413
bonds (distance) P-C4' energy: -87.529
flat angles C4'-P-C4' energy: -86.573
flat angles P-C4'-P energy: -72.355
tors. eta vs tors. theta energy: -77.506
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: 1
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -1054.194321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.194321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.081058 (E_RNA)
where:
Base-Base interactions energy: -686.644
where: short stacking energy: -291.715
Base-Backbone interact. energy: -0.800
local terms energy: -368.637359
where:
bonds (distance) C4'-P energy: -80.129
bonds (distance) P-C4' energy: -74.257
flat angles C4'-P-C4' energy: -84.154
flat angles P-C4'-P energy: -55.219
tors. eta vs tors. theta energy: -74.879
Dist. restrs. and SS energy: 1.887 (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: 294
Temperature: 0.900000
Total energy: -1719.449241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.449241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.955957 (E_RNA)
where:
Base-Base interactions energy: -1176.145
where: short stacking energy: -503.015
Base-Backbone interact. energy: -1.774
local terms energy: -542.036808
where:
bonds (distance) C4'-P energy: -104.630
bonds (distance) P-C4' energy: -98.284
flat angles C4'-P-C4' energy: -115.109
flat angles P-C4'-P energy: -66.791
tors. eta vs tors. theta energy: -157.223
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: 3
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1666.659044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.659044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.384788 (E_RNA)
where:
Base-Base interactions energy: -1145.545
where: short stacking energy: -490.712
Base-Backbone interact. energy: -2.192
local terms energy: -520.647937
where:
bonds (distance) C4'-P energy: -89.840
bonds (distance) P-C4' energy: -98.382
flat angles C4'-P-C4' energy: -104.844
flat angles P-C4'-P energy: -67.766
tors. eta vs tors. theta energy: -159.816
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: 3, replica: 9
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1545.968060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.968060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.016330 (E_RNA)
where:
Base-Base interactions energy: -1013.739
where: short stacking energy: -455.708
Base-Backbone interact. energy: -1.740
local terms energy: -531.537281
where:
bonds (distance) C4'-P energy: -104.406
bonds (distance) P-C4' energy: -97.906
flat angles C4'-P-C4' energy: -114.980
flat angles P-C4'-P energy: -73.640
tors. eta vs tors. theta energy: -140.605
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: 4, replica: 10
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1501.383796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.383796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.979294 (E_RNA)
where:
Base-Base interactions energy: -1012.608
where: short stacking energy: -443.626
Base-Backbone interact. energy: -1.558
local terms energy: -487.813590
where:
bonds (distance) C4'-P energy: -93.705
bonds (distance) P-C4' energy: -88.871
flat angles C4'-P-C4' energy: -93.640
flat angles P-C4'-P energy: -71.700
tors. eta vs tors. theta energy: -139.897
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: 5, replica: 5
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1327.316791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.316791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.353760 (E_RNA)
where:
Base-Base interactions energy: -850.314
where: short stacking energy: -368.525
Base-Backbone interact. energy: -1.370
local terms energy: -476.669582
where:
bonds (distance) C4'-P energy: -104.155
bonds (distance) P-C4' energy: -82.553
flat angles C4'-P-C4' energy: -109.582
flat angles P-C4'-P energy: -76.897
tors. eta vs tors. theta energy: -103.483
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: 6, replica: 2
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -1289.262746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.262746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.642515 (E_RNA)
where:
Base-Base interactions energy: -840.113
where: short stacking energy: -373.257
Base-Backbone interact. energy: -1.143
local terms energy: -449.386373
where:
bonds (distance) C4'-P energy: -91.028
bonds (distance) P-C4' energy: -104.315
flat angles C4'-P-C4' energy: -94.052
flat angles P-C4'-P energy: -39.797
tors. eta vs tors. theta energy: -120.194
Dist. restrs. and SS energy: 1.380 (S_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: 294
Temperature: 1.200000
Total energy: -1252.083154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.083154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.575961 (E_RNA)
where:
Base-Base interactions energy: -837.566
where: short stacking energy: -378.227
Base-Backbone interact. energy: -1.714
local terms energy: -415.295935
where:
bonds (distance) C4'-P energy: -71.477
bonds (distance) P-C4' energy: -79.016
flat angles C4'-P-C4' energy: -89.504
flat angles P-C4'-P energy: -70.414
tors. eta vs tors. theta energy: -104.884
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: 8, replica: 7
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -1154.040601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.040601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.131921 (E_RNA)
where:
Base-Base interactions energy: -763.887
where: short stacking energy: -313.631
Base-Backbone interact. energy: -1.353
local terms energy: -390.892574
where:
bonds (distance) C4'-P energy: -82.454
bonds (distance) P-C4' energy: -75.212
flat angles C4'-P-C4' energy: -93.256
flat angles P-C4'-P energy: -47.600
tors. eta vs tors. theta energy: -92.369
Dist. restrs. and SS energy: 2.091 (S_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: 294
Temperature: 1.300000
Total energy: -1092.016125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.016125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.591343 (E_RNA)
where:
Base-Base interactions energy: -717.931
where: short stacking energy: -313.928
Base-Backbone interact. energy: 0.059
local terms energy: -375.719449
where:
bonds (distance) C4'-P energy: -59.876
bonds (distance) P-C4' energy: -81.407
flat angles C4'-P-C4' energy: -82.867
flat angles P-C4'-P energy: -55.931
tors. eta vs tors. theta energy: -95.638
Dist. restrs. and SS energy: 1.575 (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: 6
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -1023.675701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.675701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.752574 (E_RNA)
where:
Base-Base interactions energy: -699.277
where: short stacking energy: -284.066
Base-Backbone interact. energy: -0.864
local terms energy: -324.610813
where:
bonds (distance) C4'-P energy: -61.726
bonds (distance) P-C4' energy: -74.287
flat angles C4'-P-C4' energy: -65.186
flat angles P-C4'-P energy: -49.451
tors. eta vs tors. theta energy: -73.961
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: 1, replica: 8
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1737.051147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.051147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1737.788664 (E_RNA)
where:
Base-Base interactions energy: -1203.293
where: short stacking energy: -508.315
Base-Backbone interact. energy: -3.819
local terms energy: -530.676742
where:
bonds (distance) C4'-P energy: -95.908
bonds (distance) P-C4' energy: -89.773
flat angles C4'-P-C4' energy: -108.325
flat angles P-C4'-P energy: -79.069
tors. eta vs tors. theta energy: -157.602
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: 2, replica: 3
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1669.497826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.497826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.400693 (E_RNA)
where:
Base-Base interactions energy: -1156.487
where: short stacking energy: -509.221
Base-Backbone interact. energy: -1.797
local terms energy: -512.116392
where:
bonds (distance) C4'-P energy: -98.759
bonds (distance) P-C4' energy: -91.130
flat angles C4'-P-C4' energy: -101.043
flat angles P-C4'-P energy: -70.562
tors. eta vs tors. theta energy: -150.622
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: 3, replica: 9
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1537.353011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.353011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.278771 (E_RNA)
where:
Base-Base interactions energy: -1040.780
where: short stacking energy: -463.298
Base-Backbone interact. energy: -0.568
local terms energy: -496.931032
where:
bonds (distance) C4'-P energy: -90.636
bonds (distance) P-C4' energy: -91.243
flat angles C4'-P-C4' energy: -104.077
flat angles P-C4'-P energy: -76.376
tors. eta vs tors. theta energy: -134.600
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: 4, replica: 10
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1507.868751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.868751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.255001 (E_RNA)
where:
Base-Base interactions energy: -1023.321
where: short stacking energy: -423.151
Base-Backbone interact. energy: -1.763
local terms energy: -484.171588
where:
bonds (distance) C4'-P energy: -94.880
bonds (distance) P-C4' energy: -84.984
flat angles C4'-P-C4' energy: -100.764
flat angles P-C4'-P energy: -69.569
tors. eta vs tors. theta energy: -133.974
Dist. restrs. and SS energy: 1.386 (S_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: 295
Temperature: 1.100000
Total energy: -1314.960137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.960137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.372329 (E_RNA)
where:
Base-Base interactions energy: -853.418
where: short stacking energy: -388.360
Base-Backbone interact. energy: 0.646
local terms energy: -464.600855
where:
bonds (distance) C4'-P energy: -94.728
bonds (distance) P-C4' energy: -91.789
flat angles C4'-P-C4' energy: -90.799
flat angles P-C4'-P energy: -70.831
tors. eta vs tors. theta energy: -116.453
Dist. restrs. and SS energy: 2.412 (S_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: 295
Temperature: 1.150000
Total energy: -1282.581966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.581966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.411748 (E_RNA)
where:
Base-Base interactions energy: -858.246
where: short stacking energy: -374.932
Base-Backbone interact. energy: -0.768
local terms energy: -424.397584
where:
bonds (distance) C4'-P energy: -79.090
bonds (distance) P-C4' energy: -84.126
flat angles C4'-P-C4' energy: -102.006
flat angles P-C4'-P energy: -50.547
tors. eta vs tors. theta energy: -108.628
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: 2
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -1247.546486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.546486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.895865 (E_RNA)
where:
Base-Base interactions energy: -833.925
where: short stacking energy: -352.918
Base-Backbone interact. energy: -1.375
local terms energy: -413.595291
where:
bonds (distance) C4'-P energy: -68.156
bonds (distance) P-C4' energy: -80.010
flat angles C4'-P-C4' energy: -96.428
flat angles P-C4'-P energy: -63.226
tors. eta vs tors. theta energy: -105.775
Dist. restrs. and SS energy: 1.349 (S_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: 295
Temperature: 1.250000
Total energy: -1168.631120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.631120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.706608 (E_RNA)
where:
Base-Base interactions energy: -773.269
where: short stacking energy: -315.877
Base-Backbone interact. energy: -0.359
local terms energy: -396.078746
where:
bonds (distance) C4'-P energy: -91.076
bonds (distance) P-C4' energy: -83.734
flat angles C4'-P-C4' energy: -93.328
flat angles P-C4'-P energy: -45.812
tors. eta vs tors. theta energy: -82.128
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: 9, replica: 1
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -1140.817818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.817818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.873322 (E_RNA)
where:
Base-Base interactions energy: -776.988
where: short stacking energy: -314.818
Base-Backbone interact. energy: -2.058
local terms energy: -362.826906
where:
bonds (distance) C4'-P energy: -65.717
bonds (distance) P-C4' energy: -80.395
flat angles C4'-P-C4' energy: -78.029
flat angles P-C4'-P energy: -59.692
tors. eta vs tors. theta energy: -78.994
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: 10, replica: 6
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -1038.224283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.224283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.651951 (E_RNA)
where:
Base-Base interactions energy: -696.937
where: short stacking energy: -302.850
Base-Backbone interact. energy: -3.292
local terms energy: -339.422890
where:
bonds (distance) C4'-P energy: -73.974
bonds (distance) P-C4' energy: -76.463
flat angles C4'-P-C4' energy: -71.554
flat angles P-C4'-P energy: -39.245
tors. eta vs tors. theta energy: -78.186
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: 1, replica: 8
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1691.702771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.702771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.743564 (E_RNA)
where:
Base-Base interactions energy: -1145.904
where: short stacking energy: -521.592
Base-Backbone interact. energy: -0.587
local terms energy: -546.252384
where:
bonds (distance) C4'-P energy: -98.132
bonds (distance) P-C4' energy: -93.583
flat angles C4'-P-C4' energy: -117.547
flat angles P-C4'-P energy: -77.044
tors. eta vs tors. theta energy: -159.946
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: 2, replica: 3
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1659.354372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.354372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.195384 (E_RNA)
where:
Base-Base interactions energy: -1136.710
where: short stacking energy: -486.232
Base-Backbone interact. energy: -1.891
local terms energy: -521.594054
where:
bonds (distance) C4'-P energy: -90.005
bonds (distance) P-C4' energy: -95.420
flat angles C4'-P-C4' energy: -104.993
flat angles P-C4'-P energy: -78.943
tors. eta vs tors. theta energy: -152.233
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: 3, replica: 9
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1579.358594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.358594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.601308 (E_RNA)
where:
Base-Base interactions energy: -1067.865
where: short stacking energy: -477.873
Base-Backbone interact. energy: -1.882
local terms energy: -510.854137
where:
bonds (distance) C4'-P energy: -103.623
bonds (distance) P-C4' energy: -93.885
flat angles C4'-P-C4' energy: -101.286
flat angles P-C4'-P energy: -67.048
tors. eta vs tors. theta energy: -145.012
Dist. restrs. and SS energy: 1.243 (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: 10
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1513.744649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.744649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.442389 (E_RNA)
where:
Base-Base interactions energy: -1032.876
where: short stacking energy: -441.402
Base-Backbone interact. energy: -0.519
local terms energy: -481.047381
where:
bonds (distance) C4'-P energy: -93.047
bonds (distance) P-C4' energy: -93.637
flat angles C4'-P-C4' energy: -100.066
flat angles P-C4'-P energy: -61.768
tors. eta vs tors. theta energy: -132.529
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: 5, replica: 4
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1317.284992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.506098 (E_RNA)
where:
Base-Base interactions energy: -880.038
where: short stacking energy: -398.068
Base-Backbone interact. energy: -1.124
local terms energy: -437.344364
where:
bonds (distance) C4'-P energy: -87.851
bonds (distance) P-C4' energy: -70.720
flat angles C4'-P-C4' energy: -105.312
flat angles P-C4'-P energy: -58.115
tors. eta vs tors. theta energy: -115.346
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: 6, replica: 5
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -1295.139771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.139771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.800484 (E_RNA)
where:
Base-Base interactions energy: -868.771
where: short stacking energy: -375.922
Base-Backbone interact. energy: -0.138
local terms energy: -426.891107
where:
bonds (distance) C4'-P energy: -76.406
bonds (distance) P-C4' energy: -83.195
flat angles C4'-P-C4' energy: -101.385
flat angles P-C4'-P energy: -53.781
tors. eta vs tors. theta energy: -112.124
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: 7
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -1220.362639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.362639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.571967 (E_RNA)
where:
Base-Base interactions energy: -827.965
where: short stacking energy: -322.569
Base-Backbone interact. energy: -2.392
local terms energy: -391.214684
where:
bonds (distance) C4'-P energy: -65.024
bonds (distance) P-C4' energy: -79.307
flat angles C4'-P-C4' energy: -100.763
flat angles P-C4'-P energy: -58.651
tors. eta vs tors. theta energy: -87.470
Dist. restrs. and SS energy: 1.209 (S_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: 296
Temperature: 1.250000
Total energy: -1172.596094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.596094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.201103 (E_RNA)
where:
Base-Base interactions energy: -783.688
where: short stacking energy: -339.304
Base-Backbone interact. energy: -1.339
local terms energy: -388.173919
where:
bonds (distance) C4'-P energy: -77.096
bonds (distance) P-C4' energy: -76.811
flat angles C4'-P-C4' energy: -76.538
flat angles P-C4'-P energy: -63.976
tors. eta vs tors. theta energy: -93.753
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: 9, replica: 6
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -1077.455501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.455501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.151958 (E_RNA)
where:
Base-Base interactions energy: -726.530
where: short stacking energy: -304.328
Base-Backbone interact. energy: 0.163
local terms energy: -352.784874
where:
bonds (distance) C4'-P energy: -91.383
bonds (distance) P-C4' energy: -72.252
flat angles C4'-P-C4' energy: -64.368
flat angles P-C4'-P energy: -57.176
tors. eta vs tors. theta energy: -67.605
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: 10, replica: 1
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -1049.274758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.274758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.635864 (E_RNA)
where:
Base-Base interactions energy: -697.337
where: short stacking energy: -293.505
Base-Backbone interact. energy: 5.445
local terms energy: -358.744237
where:
bonds (distance) C4'-P energy: -67.530
bonds (distance) P-C4' energy: -89.223
flat angles C4'-P-C4' energy: -85.539
flat angles P-C4'-P energy: -46.998
tors. eta vs tors. theta energy: -69.455
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: 1, replica: 8
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1696.275177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.275177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.720511 (E_RNA)
where:
Base-Base interactions energy: -1163.211
where: short stacking energy: -515.268
Base-Backbone interact. energy: 1.741
local terms energy: -536.250597
where:
bonds (distance) C4'-P energy: -96.062
bonds (distance) P-C4' energy: -90.830
flat angles C4'-P-C4' energy: -106.935
flat angles P-C4'-P energy: -82.075
tors. eta vs tors. theta energy: -160.347
Dist. restrs. and SS energy: 1.445 (S_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: 297
Temperature: 0.950000
Total energy: -1695.962796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.962796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.695235 (E_RNA)
where:
Base-Base interactions energy: -1141.382
where: short stacking energy: -515.662
Base-Backbone interact. energy: -1.044
local terms energy: -554.269264
where:
bonds (distance) C4'-P energy: -100.443
bonds (distance) P-C4' energy: -95.210
flat angles C4'-P-C4' energy: -108.260
flat angles P-C4'-P energy: -80.652
tors. eta vs tors. theta energy: -169.704
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: 3, replica: 9
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1558.154797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.154797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.263398 (E_RNA)
where:
Base-Base interactions energy: -1054.102
where: short stacking energy: -468.295
Base-Backbone interact. energy: -0.843
local terms energy: -504.318859
where:
bonds (distance) C4'-P energy: -92.455
bonds (distance) P-C4' energy: -94.783
flat angles C4'-P-C4' energy: -112.689
flat angles P-C4'-P energy: -67.705
tors. eta vs tors. theta energy: -136.686
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: 4, replica: 10
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1518.250339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.250339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.704326 (E_RNA)
where:
Base-Base interactions energy: -1025.048
where: short stacking energy: -439.806
Base-Backbone interact. energy: -0.900
local terms energy: -492.755648
where:
bonds (distance) C4'-P energy: -89.183
bonds (distance) P-C4' energy: -95.816
flat angles C4'-P-C4' energy: -99.378
flat angles P-C4'-P energy: -67.076
tors. eta vs tors. theta energy: -141.302
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: 5, replica: 4
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1329.523123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.523123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.675106 (E_RNA)
where:
Base-Base interactions energy: -892.940
where: short stacking energy: -375.609
Base-Backbone interact. energy: -1.774
local terms energy: -436.961221
where:
bonds (distance) C4'-P energy: -87.834
bonds (distance) P-C4' energy: -76.576
flat angles C4'-P-C4' energy: -99.981
flat angles P-C4'-P energy: -69.640
tors. eta vs tors. theta energy: -102.930
Dist. restrs. and SS energy: 2.152 (S_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: 297
Temperature: 1.150000
Total energy: -1261.552156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.552156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.134135 (E_RNA)
where:
Base-Base interactions energy: -846.564
where: short stacking energy: -338.817
Base-Backbone interact. energy: 0.578
local terms energy: -417.148241
where:
bonds (distance) C4'-P energy: -77.537
bonds (distance) P-C4' energy: -89.343
flat angles C4'-P-C4' energy: -89.689
flat angles P-C4'-P energy: -62.382
tors. eta vs tors. theta energy: -98.197
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: 7, replica: 7
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -1243.657618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.657618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.984889 (E_RNA)
where:
Base-Base interactions energy: -841.782
where: short stacking energy: -372.834
Base-Backbone interact. energy: -3.198
local terms energy: -400.004654
where:
bonds (distance) C4'-P energy: -75.216
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -86.516
flat angles P-C4'-P energy: -61.061
tors. eta vs tors. theta energy: -112.604
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: 8, replica: 2
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -1158.354193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.354193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.056222 (E_RNA)
where:
Base-Base interactions energy: -781.727
where: short stacking energy: -334.571
Base-Backbone interact. energy: -0.943
local terms energy: -378.386058
where:
bonds (distance) C4'-P energy: -65.204
bonds (distance) P-C4' energy: -89.025
flat angles C4'-P-C4' energy: -94.527
flat angles P-C4'-P energy: -44.671
tors. eta vs tors. theta energy: -84.959
Dist. restrs. and SS energy: 2.702 (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: 6
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -1102.749348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.749348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.380298 (E_RNA)
where:
Base-Base interactions energy: -703.330
where: short stacking energy: -287.501
Base-Backbone interact. energy: -2.302
local terms energy: -398.748246
where:
bonds (distance) C4'-P energy: -91.200
bonds (distance) P-C4' energy: -87.984
flat angles C4'-P-C4' energy: -84.261
flat angles P-C4'-P energy: -54.053
tors. eta vs tors. theta energy: -81.249
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: 10, replica: 1
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -1091.076429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.076429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.504619 (E_RNA)
where:
Base-Base interactions energy: -742.186
where: short stacking energy: -297.415
Base-Backbone interact. energy: -1.697
local terms energy: -349.621863
where:
bonds (distance) C4'-P energy: -55.756
bonds (distance) P-C4' energy: -81.036
flat angles C4'-P-C4' energy: -75.088
flat angles P-C4'-P energy: -63.664
tors. eta vs tors. theta energy: -74.078
Dist. restrs. and SS energy: 2.428 (S_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: 298
Temperature: 0.900000
Total energy: -1698.170019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.170019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.113114 (E_RNA)
where:
Base-Base interactions energy: -1148.816
where: short stacking energy: -504.322
Base-Backbone interact. energy: 3.953
local terms energy: -555.250158
where:
bonds (distance) C4'-P energy: -99.645
bonds (distance) P-C4' energy: -104.639
flat angles C4'-P-C4' energy: -105.555
flat angles P-C4'-P energy: -77.239
tors. eta vs tors. theta energy: -168.172
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: 8
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1682.051165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.051165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.990190 (E_RNA)
where:
Base-Base interactions energy: -1170.042
where: short stacking energy: -508.197
Base-Backbone interact. energy: -1.791
local terms energy: -511.157248
where:
bonds (distance) C4'-P energy: -88.674
bonds (distance) P-C4' energy: -96.711
flat angles C4'-P-C4' energy: -110.474
flat angles P-C4'-P energy: -70.160
tors. eta vs tors. theta energy: -145.138
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: 3, replica: 9
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1577.092174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.092174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.178886 (E_RNA)
where:
Base-Base interactions energy: -1066.269
where: short stacking energy: -474.923
Base-Backbone interact. energy: -0.391
local terms energy: -511.518318
where:
bonds (distance) C4'-P energy: -101.253
bonds (distance) P-C4' energy: -90.999
flat angles C4'-P-C4' energy: -111.362
flat angles P-C4'-P energy: -64.152
tors. eta vs tors. theta energy: -143.753
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: 4, replica: 10
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1464.633575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.633575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.655910 (E_RNA)
where:
Base-Base interactions energy: -1009.759
where: short stacking energy: -453.556
Base-Backbone interact. energy: -1.817
local terms energy: -454.080444
where:
bonds (distance) C4'-P energy: -87.477
bonds (distance) P-C4' energy: -81.378
flat angles C4'-P-C4' energy: -105.668
flat angles P-C4'-P energy: -52.816
tors. eta vs tors. theta energy: -126.741
Dist. restrs. and SS energy: 1.022 (S_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: 298
Temperature: 1.100000
Total energy: -1319.301756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.301756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.088580 (E_RNA)
where:
Base-Base interactions energy: -867.314
where: short stacking energy: -362.451
Base-Backbone interact. energy: -0.634
local terms energy: -453.141088
where:
bonds (distance) C4'-P energy: -84.048
bonds (distance) P-C4' energy: -87.195
flat angles C4'-P-C4' energy: -97.742
flat angles P-C4'-P energy: -73.278
tors. eta vs tors. theta energy: -110.878
Dist. restrs. and SS energy: 1.787 (S_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: 298
Temperature: 1.150000
Total energy: -1284.119933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.119933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.778938 (E_RNA)
where:
Base-Base interactions energy: -866.179
where: short stacking energy: -388.049
Base-Backbone interact. energy: 3.290
local terms energy: -421.889957
where:
bonds (distance) C4'-P energy: -62.839
bonds (distance) P-C4' energy: -86.390
flat angles C4'-P-C4' energy: -99.649
flat angles P-C4'-P energy: -59.906
tors. eta vs tors. theta energy: -113.106
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: 7, replica: 7
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -1230.181522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.181522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.485430 (E_RNA)
where:
Base-Base interactions energy: -854.250
where: short stacking energy: -349.814
Base-Backbone interact. energy: -0.677
local terms energy: -376.558432
where:
bonds (distance) C4'-P energy: -65.980
bonds (distance) P-C4' energy: -76.586
flat angles C4'-P-C4' energy: -73.811
flat angles P-C4'-P energy: -66.740
tors. eta vs tors. theta energy: -93.441
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: 8, replica: 2
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -1163.895857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.895857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.805013 (E_RNA)
where:
Base-Base interactions energy: -787.570
where: short stacking energy: -317.701
Base-Backbone interact. energy: -1.934
local terms energy: -375.301799
where:
bonds (distance) C4'-P energy: -84.699
bonds (distance) P-C4' energy: -78.123
flat angles C4'-P-C4' energy: -73.465
flat angles P-C4'-P energy: -60.714
tors. eta vs tors. theta energy: -78.301
Dist. restrs. and SS energy: 0.909 (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: 1
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -1117.000575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.000575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.444050 (E_RNA)
where:
Base-Base interactions energy: -743.864
where: short stacking energy: -294.946
Base-Backbone interact. energy: -0.880
local terms energy: -374.700556
where:
bonds (distance) C4'-P energy: -73.974
bonds (distance) P-C4' energy: -85.504
flat angles C4'-P-C4' energy: -84.589
flat angles P-C4'-P energy: -55.805
tors. eta vs tors. theta energy: -74.828
Dist. restrs. and SS energy: 2.443 (S_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: 298
Temperature: 1.350000
Total energy: -1090.245054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.245054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.604575 (E_RNA)
where:
Base-Base interactions energy: -720.319
where: short stacking energy: -289.538
Base-Backbone interact. energy: -1.640
local terms energy: -370.645884
where:
bonds (distance) C4'-P energy: -89.621
bonds (distance) P-C4' energy: -68.335
flat angles C4'-P-C4' energy: -75.258
flat angles P-C4'-P energy: -53.281
tors. eta vs tors. theta energy: -84.151
Dist. restrs. and SS energy: 2.360 (S_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: 299
Temperature: 0.900000
Total energy: -1693.758841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.758841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.219093 (E_RNA)
where:
Base-Base interactions energy: -1143.617
where: short stacking energy: -501.310
Base-Backbone interact. energy: -0.588
local terms energy: -551.014039
where:
bonds (distance) C4'-P energy: -104.571
bonds (distance) P-C4' energy: -102.621
flat angles C4'-P-C4' energy: -114.284
flat angles P-C4'-P energy: -74.114
tors. eta vs tors. theta energy: -155.425
Dist. restrs. and SS energy: 1.460 (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: 8
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1687.999685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.999685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.951247 (E_RNA)
where:
Base-Base interactions energy: -1169.496
where: short stacking energy: -492.052
Base-Backbone interact. energy: -0.198
local terms energy: -519.257557
where:
bonds (distance) C4'-P energy: -81.509
bonds (distance) P-C4' energy: -90.115
flat angles C4'-P-C4' energy: -107.420
flat angles P-C4'-P energy: -82.452
tors. eta vs tors. theta energy: -157.763
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: 3, replica: 9
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1582.211373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.211373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.686776 (E_RNA)
where:
Base-Base interactions energy: -1072.328
where: short stacking energy: -478.348
Base-Backbone interact. energy: 0.763
local terms energy: -511.121898
where:
bonds (distance) C4'-P energy: -96.302
bonds (distance) P-C4' energy: -95.934
flat angles C4'-P-C4' energy: -102.830
flat angles P-C4'-P energy: -70.666
tors. eta vs tors. theta energy: -145.391
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: 10
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1482.894697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.894697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.656811 (E_RNA)
where:
Base-Base interactions energy: -1013.093
where: short stacking energy: -433.785
Base-Backbone interact. energy: 0.391
local terms energy: -471.955220
where:
bonds (distance) C4'-P energy: -78.095
bonds (distance) P-C4' energy: -95.055
flat angles C4'-P-C4' energy: -97.496
flat angles P-C4'-P energy: -75.025
tors. eta vs tors. theta energy: -126.285
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: 5, replica: 4
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1333.088537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.088537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.158270 (E_RNA)
where:
Base-Base interactions energy: -885.358
where: short stacking energy: -392.693
Base-Backbone interact. energy: -1.312
local terms energy: -447.488038
where:
bonds (distance) C4'-P energy: -77.466
bonds (distance) P-C4' energy: -93.059
flat angles C4'-P-C4' energy: -95.705
flat angles P-C4'-P energy: -62.812
tors. eta vs tors. theta energy: -118.445
Dist. restrs. and SS energy: 1.070 (S_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: 299
Temperature: 1.150000
Total energy: -1289.580822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.580822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.813443 (E_RNA)
where:
Base-Base interactions energy: -854.135
where: short stacking energy: -376.201
Base-Backbone interact. energy: 0.436
local terms energy: -438.114359
where:
bonds (distance) C4'-P energy: -91.667
bonds (distance) P-C4' energy: -94.963
flat angles C4'-P-C4' energy: -92.147
flat angles P-C4'-P energy: -58.433
tors. eta vs tors. theta energy: -100.903
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: 7, replica: 7
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -1244.068440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.068440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.201181 (E_RNA)
where:
Base-Base interactions energy: -829.136
where: short stacking energy: -350.765
Base-Backbone interact. energy: -3.717
local terms energy: -412.347775
where:
bonds (distance) C4'-P energy: -71.863
bonds (distance) P-C4' energy: -87.873
flat angles C4'-P-C4' energy: -91.331
flat angles P-C4'-P energy: -71.443
tors. eta vs tors. theta energy: -89.838
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: 8, replica: 1
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -1171.975013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.975013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.831422 (E_RNA)
where:
Base-Base interactions energy: -762.949
where: short stacking energy: -327.392
Base-Backbone interact. energy: -1.772
local terms energy: -408.110309
where:
bonds (distance) C4'-P energy: -84.975
bonds (distance) P-C4' energy: -77.694
flat angles C4'-P-C4' energy: -98.878
flat angles P-C4'-P energy: -56.097
tors. eta vs tors. theta energy: -90.466
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: 2
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -1138.571334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.571334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.981098 (E_RNA)
where:
Base-Base interactions energy: -753.745
where: short stacking energy: -313.861
Base-Backbone interact. energy: 0.758
local terms energy: -386.993445
where:
bonds (distance) C4'-P energy: -76.740
bonds (distance) P-C4' energy: -71.590
flat angles C4'-P-C4' energy: -98.677
flat angles P-C4'-P energy: -58.317
tors. eta vs tors. theta energy: -81.669
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: 10, replica: 6
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -1074.180025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.180025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.590323 (E_RNA)
where:
Base-Base interactions energy: -696.237
where: short stacking energy: -277.548
Base-Backbone interact. energy: -1.248
local terms energy: -378.105631
where:
bonds (distance) C4'-P energy: -68.946
bonds (distance) P-C4' energy: -75.697
flat angles C4'-P-C4' energy: -92.883
flat angles P-C4'-P energy: -57.763
tors. eta vs tors. theta energy: -82.817
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: 3
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1703.329005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.329005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.832555 (E_RNA)
where:
Base-Base interactions energy: -1157.851
where: short stacking energy: -494.701
Base-Backbone interact. energy: -2.495
local terms energy: -544.487074
where:
bonds (distance) C4'-P energy: -103.671
bonds (distance) P-C4' energy: -93.061
flat angles C4'-P-C4' energy: -113.719
flat angles P-C4'-P energy: -72.466
tors. eta vs tors. theta energy: -161.571
Dist. restrs. and SS energy: 1.504 (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: 8
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1666.374291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.374291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.304139 (E_RNA)
where:
Base-Base interactions energy: -1124.811
where: short stacking energy: -500.423
Base-Backbone interact. energy: -0.903
local terms energy: -541.590305
where:
bonds (distance) C4'-P energy: -92.806
bonds (distance) P-C4' energy: -95.524
flat angles C4'-P-C4' energy: -113.287
flat angles P-C4'-P energy: -78.543
tors. eta vs tors. theta energy: -161.429
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: 3, replica: 9
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1547.171683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.171683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.185809 (E_RNA)
where:
Base-Base interactions energy: -1054.051
where: short stacking energy: -445.135
Base-Backbone interact. energy: -0.579
local terms energy: -493.555922
where:
bonds (distance) C4'-P energy: -91.893
bonds (distance) P-C4' energy: -84.219
flat angles C4'-P-C4' energy: -104.037
flat angles P-C4'-P energy: -73.563
tors. eta vs tors. theta energy: -139.843
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: 4, replica: 10
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1482.190958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.190958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.958087 (E_RNA)
where:
Base-Base interactions energy: -993.943
where: short stacking energy: -402.244
Base-Backbone interact. energy: 0.163
local terms energy: -489.177723
where:
bonds (distance) C4'-P energy: -91.297
bonds (distance) P-C4' energy: -94.881
flat angles C4'-P-C4' energy: -107.352
flat angles P-C4'-P energy: -77.435
tors. eta vs tors. theta energy: -118.213
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: 300
Temperature: 1.100000
Total energy: -1395.250150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.250150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.302074 (E_RNA)
where:
Base-Base interactions energy: -939.128
where: short stacking energy: -415.641
Base-Backbone interact. energy: -1.064
local terms energy: -456.110026
where:
bonds (distance) C4'-P energy: -86.652
bonds (distance) P-C4' energy: -101.473
flat angles C4'-P-C4' energy: -98.478
flat angles P-C4'-P energy: -51.463
tors. eta vs tors. theta energy: -118.045
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: 6, replica: 5
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -1268.404148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.404148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.329293 (E_RNA)
where:
Base-Base interactions energy: -819.317
where: short stacking energy: -349.235
Base-Backbone interact. energy: -0.056
local terms energy: -449.956330
where:
bonds (distance) C4'-P energy: -92.144
bonds (distance) P-C4' energy: -90.878
flat angles C4'-P-C4' energy: -96.911
flat angles P-C4'-P energy: -60.299
tors. eta vs tors. theta energy: -109.725
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: 7, replica: 7
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -1235.547121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.547121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.965959 (E_RNA)
where:
Base-Base interactions energy: -834.743
where: short stacking energy: -359.786
Base-Backbone interact. energy: -1.088
local terms energy: -401.134135
where:
bonds (distance) C4'-P energy: -84.071
bonds (distance) P-C4' energy: -69.738
flat angles C4'-P-C4' energy: -92.109
flat angles P-C4'-P energy: -52.357
tors. eta vs tors. theta energy: -102.859
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: 8, replica: 1
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -1163.428299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.428299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.098648 (E_RNA)
where:
Base-Base interactions energy: -783.169
where: short stacking energy: -329.751
Base-Backbone interact. energy: 4.244
local terms energy: -386.173999
where:
bonds (distance) C4'-P energy: -77.649
bonds (distance) P-C4' energy: -82.254
flat angles C4'-P-C4' energy: -90.989
flat angles P-C4'-P energy: -49.351
tors. eta vs tors. theta energy: -85.932
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -1142.869024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.869024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.807320 (E_RNA)
where:
Base-Base interactions energy: -765.123
where: short stacking energy: -315.407
Base-Backbone interact. energy: 2.892
local terms energy: -381.576238
where:
bonds (distance) C4'-P energy: -52.090
bonds (distance) P-C4' energy: -90.599
flat angles C4'-P-C4' energy: -101.471
flat angles P-C4'-P energy: -58.466
tors. eta vs tors. theta energy: -78.950
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: 10, replica: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -1083.680309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.680309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.377497 (E_RNA)
where:
Base-Base interactions energy: -722.164
where: short stacking energy: -312.884
Base-Backbone interact. energy: 2.881
local terms energy: -367.094431
where:
bonds (distance) C4'-P energy: -62.115
bonds (distance) P-C4' energy: -86.184
flat angles C4'-P-C4' energy: -73.454
flat angles P-C4'-P energy: -53.993
tors. eta vs tors. theta energy: -91.349
Dist. restrs. and SS energy: 2.697 (S_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: 301
Temperature: 0.900000
Total energy: -1717.149046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.149046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.023784 (E_RNA)
where:
Base-Base interactions energy: -1157.442
where: short stacking energy: -516.344
Base-Backbone interact. energy: -2.405
local terms energy: -558.176660
where:
bonds (distance) C4'-P energy: -96.728
bonds (distance) P-C4' energy: -107.763
flat angles C4'-P-C4' energy: -120.734
flat angles P-C4'-P energy: -72.745
tors. eta vs tors. theta energy: -160.206
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: 2, replica: 8
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1683.002989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.002989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.681558 (E_RNA)
where:
Base-Base interactions energy: -1146.146
where: short stacking energy: -500.357
Base-Backbone interact. energy: 2.013
local terms energy: -539.548060
where:
bonds (distance) C4'-P energy: -97.454
bonds (distance) P-C4' energy: -111.633
flat angles C4'-P-C4' energy: -106.333
flat angles P-C4'-P energy: -74.312
tors. eta vs tors. theta energy: -149.817
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: 9
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1557.947420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.947420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.919246 (E_RNA)
where:
Base-Base interactions energy: -1069.957
where: short stacking energy: -454.699
Base-Backbone interact. energy: 0.333
local terms energy: -489.295338
where:
bonds (distance) C4'-P energy: -89.327
bonds (distance) P-C4' energy: -91.668
flat angles C4'-P-C4' energy: -113.556
flat angles P-C4'-P energy: -58.164
tors. eta vs tors. theta energy: -136.580
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: 4, replica: 10
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1513.699902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.699902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.321510 (E_RNA)
where:
Base-Base interactions energy: -1039.032
where: short stacking energy: -442.075
Base-Backbone interact. energy: -0.659
local terms energy: -475.630039
where:
bonds (distance) C4'-P energy: -103.721
bonds (distance) P-C4' energy: -89.176
flat angles C4'-P-C4' energy: -96.876
flat angles P-C4'-P energy: -47.456
tors. eta vs tors. theta energy: -138.401
Dist. restrs. and SS energy: 1.622 (S_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: 301
Temperature: 1.100000
Total energy: -1351.271518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.307047 (E_RNA)
where:
Base-Base interactions energy: -915.843
where: short stacking energy: -402.712
Base-Backbone interact. energy: -0.666
local terms energy: -435.798151
where:
bonds (distance) C4'-P energy: -89.363
bonds (distance) P-C4' energy: -83.639
flat angles C4'-P-C4' energy: -100.304
flat angles P-C4'-P energy: -58.113
tors. eta vs tors. theta energy: -104.378
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: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -1243.872963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.872963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.981234 (E_RNA)
where:
Base-Base interactions energy: -834.202
where: short stacking energy: -376.253
Base-Backbone interact. energy: -1.497
local terms energy: -409.282681
where:
bonds (distance) C4'-P energy: -72.208
bonds (distance) P-C4' energy: -84.862
flat angles C4'-P-C4' energy: -88.174
flat angles P-C4'-P energy: -52.056
tors. eta vs tors. theta energy: -111.983
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: 7, replica: 7
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -1229.116038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.116038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.509169 (E_RNA)
where:
Base-Base interactions energy: -838.362
where: short stacking energy: -360.714
Base-Backbone interact. energy: 0.085
local terms energy: -392.231577
where:
bonds (distance) C4'-P energy: -85.852
bonds (distance) P-C4' energy: -69.158
flat angles C4'-P-C4' energy: -86.533
flat angles P-C4'-P energy: -56.684
tors. eta vs tors. theta energy: -94.005
Dist. restrs. and SS energy: 1.393 (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: 1
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -1188.900285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.900285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.864919 (E_RNA)
where:
Base-Base interactions energy: -786.800
where: short stacking energy: -322.484
Base-Backbone interact. energy: 0.519
local terms energy: -403.583827
where:
bonds (distance) C4'-P energy: -85.270
bonds (distance) P-C4' energy: -82.478
flat angles C4'-P-C4' energy: -88.284
flat angles P-C4'-P energy: -70.387
tors. eta vs tors. theta energy: -77.165
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: 2
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -1144.039439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.039439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.033071 (E_RNA)
where:
Base-Base interactions energy: -753.931
where: short stacking energy: -313.625
Base-Backbone interact. energy: -2.779
local terms energy: -388.323786
where:
bonds (distance) C4'-P energy: -91.344
bonds (distance) P-C4' energy: -83.194
flat angles C4'-P-C4' energy: -78.057
flat angles P-C4'-P energy: -49.229
tors. eta vs tors. theta energy: -86.501
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: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -1066.880308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.880308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.298563 (E_RNA)
where:
Base-Base interactions energy: -726.831
where: short stacking energy: -303.839
Base-Backbone interact. energy: -3.028
local terms energy: -344.438967
where:
bonds (distance) C4'-P energy: -66.211
bonds (distance) P-C4' energy: -67.577
flat angles C4'-P-C4' energy: -78.755
flat angles P-C4'-P energy: -47.363
tors. eta vs tors. theta energy: -84.533
Dist. restrs. and SS energy: 7.418 (S_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: 302
Temperature: 0.900000
Total energy: -1736.525161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1736.525161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1737.911067 (E_RNA)
where:
Base-Base interactions energy: -1180.460
where: short stacking energy: -515.847
Base-Backbone interact. energy: -1.953
local terms energy: -555.497629
where:
bonds (distance) C4'-P energy: -99.886
bonds (distance) P-C4' energy: -93.505
flat angles C4'-P-C4' energy: -116.773
flat angles P-C4'-P energy: -82.627
tors. eta vs tors. theta energy: -162.706
Dist. restrs. and SS energy: 1.386 (S_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: 302
Temperature: 0.950000
Total energy: -1690.170516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.170516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.543766 (E_RNA)
where:
Base-Base interactions energy: -1172.197
where: short stacking energy: -501.511
Base-Backbone interact. energy: -0.681
local terms energy: -518.665559
where:
bonds (distance) C4'-P energy: -74.254
bonds (distance) P-C4' energy: -96.831
flat angles C4'-P-C4' energy: -115.031
flat angles P-C4'-P energy: -77.573
tors. eta vs tors. theta energy: -154.976
Dist. restrs. and SS energy: 1.373 (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: 10
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1519.786142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.786142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.502134 (E_RNA)
where:
Base-Base interactions energy: -1015.408
where: short stacking energy: -425.506
Base-Backbone interact. energy: 0.792
local terms energy: -505.885645
where:
bonds (distance) C4'-P energy: -90.117
bonds (distance) P-C4' energy: -100.081
flat angles C4'-P-C4' energy: -111.214
flat angles P-C4'-P energy: -67.348
tors. eta vs tors. theta energy: -137.125
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: 4, replica: 9
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1562.709461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.709461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.302768 (E_RNA)
where:
Base-Base interactions energy: -1059.473
where: short stacking energy: -456.103
Base-Backbone interact. energy: 1.613
local terms energy: -505.442968
where:
bonds (distance) C4'-P energy: -104.939
bonds (distance) P-C4' energy: -97.632
flat angles C4'-P-C4' energy: -103.853
flat angles P-C4'-P energy: -62.455
tors. eta vs tors. theta energy: -136.564
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: 5, replica: 4
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1345.216107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.216107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.333557 (E_RNA)
where:
Base-Base interactions energy: -874.334
where: short stacking energy: -373.462
Base-Backbone interact. energy: -1.947
local terms energy: -470.052693
where:
bonds (distance) C4'-P energy: -87.789
bonds (distance) P-C4' energy: -106.195
flat angles C4'-P-C4' energy: -102.135
flat angles P-C4'-P energy: -60.658
tors. eta vs tors. theta energy: -113.276
Dist. restrs. and SS energy: 1.117 (S_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: 302
Temperature: 1.150000
Total energy: -1258.681040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.681040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.919676 (E_RNA)
where:
Base-Base interactions energy: -844.515
where: short stacking energy: -370.562
Base-Backbone interact. energy: -0.487
local terms energy: -414.917559
where:
bonds (distance) C4'-P energy: -87.944
bonds (distance) P-C4' energy: -72.763
flat angles C4'-P-C4' energy: -90.595
flat angles P-C4'-P energy: -60.869
tors. eta vs tors. theta energy: -102.746
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: 7, replica: 1
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -1284.944304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.944304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.396469 (E_RNA)
where:
Base-Base interactions energy: -879.795
where: short stacking energy: -371.910
Base-Backbone interact. energy: 0.316
local terms energy: -405.917898
where:
bonds (distance) C4'-P energy: -77.094
bonds (distance) P-C4' energy: -85.366
flat angles C4'-P-C4' energy: -90.739
flat angles P-C4'-P energy: -54.439
tors. eta vs tors. theta energy: -98.280
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: 8, replica: 7
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -1201.751024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.751024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.603128 (E_RNA)
where:
Base-Base interactions energy: -790.797
where: short stacking energy: -335.947
Base-Backbone interact. energy: -0.447
local terms energy: -412.358639
where:
bonds (distance) C4'-P energy: -87.387
bonds (distance) P-C4' energy: -89.231
flat angles C4'-P-C4' energy: -87.887
flat angles P-C4'-P energy: -54.212
tors. eta vs tors. theta energy: -93.642
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -1119.944689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.944689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.538923 (E_RNA)
where:
Base-Base interactions energy: -745.854
where: short stacking energy: -304.055
Base-Backbone interact. energy: 0.154
local terms energy: -375.838631
where:
bonds (distance) C4'-P energy: -79.876
bonds (distance) P-C4' energy: -81.898
flat angles C4'-P-C4' energy: -76.864
flat angles P-C4'-P energy: -56.285
tors. eta vs tors. theta energy: -80.915
Dist. restrs. and SS energy: 1.594 (S_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: 302
Temperature: 1.350000
Total energy: -1053.172561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.172561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.844836 (E_RNA)
where:
Base-Base interactions energy: -719.676
where: short stacking energy: -298.404
Base-Backbone interact. energy: 1.972
local terms energy: -341.141308
where:
bonds (distance) C4'-P energy: -48.719
bonds (distance) P-C4' energy: -79.892
flat angles C4'-P-C4' energy: -84.013
flat angles P-C4'-P energy: -46.363
tors. eta vs tors. theta energy: -82.154
Dist. restrs. and SS energy: 5.672 (S_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: 303
Temperature: 0.900000
Total energy: -1740.450097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1740.450097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.643294 (E_RNA)
where:
Base-Base interactions energy: -1182.287
where: short stacking energy: -527.825
Base-Backbone interact. energy: -1.207
local terms energy: -557.149160
where:
bonds (distance) C4'-P energy: -89.872
bonds (distance) P-C4' energy: -98.411
flat angles C4'-P-C4' energy: -110.869
flat angles P-C4'-P energy: -83.143
tors. eta vs tors. theta energy: -174.854
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: 8
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1691.665504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.665504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.382177 (E_RNA)
where:
Base-Base interactions energy: -1159.051
where: short stacking energy: -519.499
Base-Backbone interact. energy: -0.312
local terms energy: -533.019615
where:
bonds (distance) C4'-P energy: -89.458
bonds (distance) P-C4' energy: -90.532
flat angles C4'-P-C4' energy: -110.583
flat angles P-C4'-P energy: -78.298
tors. eta vs tors. theta energy: -164.149
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: 10
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1519.973886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.973886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.404892 (E_RNA)
where:
Base-Base interactions energy: -1031.570
where: short stacking energy: -451.549
Base-Backbone interact. energy: 0.164
local terms energy: -489.999641
where:
bonds (distance) C4'-P energy: -81.739
bonds (distance) P-C4' energy: -104.644
flat angles C4'-P-C4' energy: -101.896
flat angles P-C4'-P energy: -68.531
tors. eta vs tors. theta energy: -133.190
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: 4, replica: 9
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1556.030044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.030044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.880509 (E_RNA)
where:
Base-Base interactions energy: -1047.491
where: short stacking energy: -467.979
Base-Backbone interact. energy: -1.209
local terms energy: -509.179682
where:
bonds (distance) C4'-P energy: -88.491
bonds (distance) P-C4' energy: -90.223
flat angles C4'-P-C4' energy: -109.015
flat angles P-C4'-P energy: -72.269
tors. eta vs tors. theta energy: -149.182
Dist. restrs. and SS energy: 1.850 (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: 4
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1338.791977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.791977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.062670 (E_RNA)
where:
Base-Base interactions energy: -888.158
where: short stacking energy: -380.622
Base-Backbone interact. energy: 0.887
local terms energy: -451.791057
where:
bonds (distance) C4'-P energy: -68.259
bonds (distance) P-C4' energy: -86.439
flat angles C4'-P-C4' energy: -98.712
flat angles P-C4'-P energy: -79.954
tors. eta vs tors. theta energy: -118.429
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: 6, replica: 1
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -1325.188108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.188108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.457685 (E_RNA)
where:
Base-Base interactions energy: -900.895
where: short stacking energy: -383.245
Base-Backbone interact. energy: -2.080
local terms energy: -424.483107
where:
bonds (distance) C4'-P energy: -72.476
bonds (distance) P-C4' energy: -87.219
flat angles C4'-P-C4' energy: -94.704
flat angles P-C4'-P energy: -56.790
tors. eta vs tors. theta energy: -113.295
Dist. restrs. and SS energy: 2.270 (S_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: 303
Temperature: 1.200000
Total energy: -1247.225260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.225260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.803663 (E_RNA)
where:
Base-Base interactions energy: -823.426
where: short stacking energy: -368.032
Base-Backbone interact. energy: -0.651
local terms energy: -424.726667
where:
bonds (distance) C4'-P energy: -75.493
bonds (distance) P-C4' energy: -96.810
flat angles C4'-P-C4' energy: -89.672
flat angles P-C4'-P energy: -56.235
tors. eta vs tors. theta energy: -106.516
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: 2
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -1146.035917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.035917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.506169 (E_RNA)
where:
Base-Base interactions energy: -727.193
where: short stacking energy: -330.594
Base-Backbone interact. energy: -1.389
local terms energy: -419.923492
where:
bonds (distance) C4'-P energy: -91.554
bonds (distance) P-C4' energy: -98.994
flat angles C4'-P-C4' energy: -74.461
flat angles P-C4'-P energy: -56.932
tors. eta vs tors. theta energy: -97.982
Dist. restrs. and SS energy: 2.470 (S_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: 303
Temperature: 1.300000
Total energy: -1080.744268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.744268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.751676 (E_RNA)
where:
Base-Base interactions energy: -719.823
where: short stacking energy: -304.077
Base-Backbone interact. energy: -0.042
local terms energy: -362.886924
where:
bonds (distance) C4'-P energy: -64.773
bonds (distance) P-C4' energy: -75.737
flat angles C4'-P-C4' energy: -92.717
flat angles P-C4'-P energy: -47.705
tors. eta vs tors. theta energy: -81.955
Dist. restrs. and SS energy: 2.007 (S_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: 303
Temperature: 1.350000
Total energy: -1016.084598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.084598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.961092 (E_RNA)
where:
Base-Base interactions energy: -670.786
where: short stacking energy: -277.874
Base-Backbone interact. energy: -0.025
local terms energy: -348.149417
where:
bonds (distance) C4'-P energy: -76.369
bonds (distance) P-C4' energy: -83.358
flat angles C4'-P-C4' energy: -72.873
flat angles P-C4'-P energy: -37.879
tors. eta vs tors. theta energy: -77.671
Dist. restrs. and SS energy: 2.876 (S_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: 304
Temperature: 0.900000
Total energy: -1738.707109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.707109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.825563 (E_RNA)
where:
Base-Base interactions energy: -1185.750
where: short stacking energy: -498.770
Base-Backbone interact. energy: 0.079
local terms energy: -554.154944
where:
bonds (distance) C4'-P energy: -95.883
bonds (distance) P-C4' energy: -98.850
flat angles C4'-P-C4' energy: -111.908
flat angles P-C4'-P energy: -76.681
tors. eta vs tors. theta energy: -170.833
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: 2, replica: 8
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1696.954494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.954494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.088891 (E_RNA)
where:
Base-Base interactions energy: -1173.087
where: short stacking energy: -494.538
Base-Backbone interact. energy: -0.287
local terms energy: -524.715164
where:
bonds (distance) C4'-P energy: -93.731
bonds (distance) P-C4' energy: -91.992
flat angles C4'-P-C4' energy: -111.327
flat angles P-C4'-P energy: -70.349
tors. eta vs tors. theta energy: -157.316
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: 3, replica: 9
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1632.153737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.153737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.926349 (E_RNA)
where:
Base-Base interactions energy: -1108.157
where: short stacking energy: -482.989
Base-Backbone interact. energy: -0.942
local terms energy: -523.827225
where:
bonds (distance) C4'-P energy: -107.169
bonds (distance) P-C4' energy: -88.695
flat angles C4'-P-C4' energy: -102.408
flat angles P-C4'-P energy: -76.185
tors. eta vs tors. theta energy: -149.370
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: 4, replica: 10
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1522.030360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.030360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.429148 (E_RNA)
where:
Base-Base interactions energy: -1055.726
where: short stacking energy: -442.077
Base-Backbone interact. energy: -0.860
local terms energy: -465.843620
where:
bonds (distance) C4'-P energy: -77.053
bonds (distance) P-C4' energy: -102.499
flat angles C4'-P-C4' energy: -96.408
flat angles P-C4'-P energy: -59.093
tors. eta vs tors. theta energy: -130.791
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: 5, replica: 1
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1381.041151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.041151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.231307 (E_RNA)
where:
Base-Base interactions energy: -912.716
where: short stacking energy: -402.093
Base-Backbone interact. energy: -1.352
local terms energy: -468.163760
where:
bonds (distance) C4'-P energy: -94.571
bonds (distance) P-C4' energy: -95.000
flat angles C4'-P-C4' energy: -97.427
flat angles P-C4'-P energy: -56.252
tors. eta vs tors. theta energy: -124.914
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: 6, replica: 4
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1347.486057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.486057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.279419 (E_RNA)
where:
Base-Base interactions energy: -897.525
where: short stacking energy: -385.487
Base-Backbone interact. energy: -0.310
local terms energy: -450.444233
where:
bonds (distance) C4'-P energy: -76.523
bonds (distance) P-C4' energy: -86.430
flat angles C4'-P-C4' energy: -100.853
flat angles P-C4'-P energy: -74.834
tors. eta vs tors. theta energy: -111.805
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: 7, replica: 2
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -1176.993247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.993247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.902437 (E_RNA)
where:
Base-Base interactions energy: -771.763
where: short stacking energy: -342.883
Base-Backbone interact. energy: -0.189
local terms energy: -405.950528
where:
bonds (distance) C4'-P energy: -84.822
bonds (distance) P-C4' energy: -77.187
flat angles C4'-P-C4' energy: -86.765
flat angles P-C4'-P energy: -57.401
tors. eta vs tors. theta energy: -99.776
Dist. restrs. and SS energy: 0.909 (S_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: 304
Temperature: 1.250000
Total energy: -1153.773285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.773285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.466990 (E_RNA)
where:
Base-Base interactions energy: -774.550
where: short stacking energy: -344.506
Base-Backbone interact. energy: 0.284
local terms energy: -381.200990
where:
bonds (distance) C4'-P energy: -72.920
bonds (distance) P-C4' energy: -74.565
flat angles C4'-P-C4' energy: -88.217
flat angles P-C4'-P energy: -52.644
tors. eta vs tors. theta energy: -92.855
Dist. restrs. and SS energy: 1.694 (S_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: 304
Temperature: 1.300000
Total energy: -1092.690913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.690913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.897673 (E_RNA)
where:
Base-Base interactions energy: -708.006
where: short stacking energy: -298.609
Base-Backbone interact. energy: 0.567
local terms energy: -386.458219
where:
bonds (distance) C4'-P energy: -85.193
bonds (distance) P-C4' energy: -93.642
flat angles C4'-P-C4' energy: -79.274
flat angles P-C4'-P energy: -51.195
tors. eta vs tors. theta energy: -77.155
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: 6
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -1037.067715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.067715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.608059 (E_RNA)
where:
Base-Base interactions energy: -676.991
where: short stacking energy: -291.147
Base-Backbone interact. energy: -1.753
local terms energy: -359.863627
where:
bonds (distance) C4'-P energy: -74.561
bonds (distance) P-C4' energy: -76.699
flat angles C4'-P-C4' energy: -85.696
flat angles P-C4'-P energy: -49.634
tors. eta vs tors. theta energy: -73.274
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: 1, replica: 3
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1766.767878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1766.767878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.504997 (E_RNA)
where:
Base-Base interactions energy: -1192.098
where: short stacking energy: -531.812
Base-Backbone interact. energy: -3.354
local terms energy: -573.052530
where:
bonds (distance) C4'-P energy: -95.556
bonds (distance) P-C4' energy: -105.837
flat angles C4'-P-C4' energy: -111.611
flat angles P-C4'-P energy: -89.439
tors. eta vs tors. theta energy: -170.609
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: 2, replica: 8
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1687.738206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.738206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.917873 (E_RNA)
where:
Base-Base interactions energy: -1150.644
where: short stacking energy: -506.588
Base-Backbone interact. energy: 0.657
local terms energy: -538.931372
where:
bonds (distance) C4'-P energy: -104.209
bonds (distance) P-C4' energy: -101.414
flat angles C4'-P-C4' energy: -103.647
flat angles P-C4'-P energy: -70.638
tors. eta vs tors. theta energy: -159.023
Dist. restrs. and SS energy: 1.180 (S_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: 305
Temperature: 1.000000
Total energy: -1593.687624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.687624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.847491 (E_RNA)
where:
Base-Base interactions energy: -1080.846
where: short stacking energy: -487.888
Base-Backbone interact. energy: -0.787
local terms energy: -513.214844
where:
bonds (distance) C4'-P energy: -90.364
bonds (distance) P-C4' energy: -93.873
flat angles C4'-P-C4' energy: -106.340
flat angles P-C4'-P energy: -60.002
tors. eta vs tors. theta energy: -162.636
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: 4, replica: 10
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1538.894226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.894226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.173435 (E_RNA)
where:
Base-Base interactions energy: -1047.887
where: short stacking energy: -453.165
Base-Backbone interact. energy: 0.796
local terms energy: -493.082239
where:
bonds (distance) C4'-P energy: -92.442
bonds (distance) P-C4' energy: -93.281
flat angles C4'-P-C4' energy: -104.045
flat angles P-C4'-P energy: -68.848
tors. eta vs tors. theta energy: -134.466
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: 5, replica: 1
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1407.974820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.974820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.113952 (E_RNA)
where:
Base-Base interactions energy: -947.882
where: short stacking energy: -404.246
Base-Backbone interact. energy: -0.283
local terms energy: -460.948529
where:
bonds (distance) C4'-P energy: -83.376
bonds (distance) P-C4' energy: -83.284
flat angles C4'-P-C4' energy: -102.270
flat angles P-C4'-P energy: -64.141
tors. eta vs tors. theta energy: -127.877
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: 4
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1336.634858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.634858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.713349 (E_RNA)
where:
Base-Base interactions energy: -896.087
where: short stacking energy: -408.463
Base-Backbone interact. energy: -0.902
local terms energy: -441.724864
where:
bonds (distance) C4'-P energy: -76.656
bonds (distance) P-C4' energy: -77.611
flat angles C4'-P-C4' energy: -98.514
flat angles P-C4'-P energy: -71.682
tors. eta vs tors. theta energy: -117.262
Dist. restrs. and SS energy: 2.078 (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: 2
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -1207.590464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.590464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.654027 (E_RNA)
where:
Base-Base interactions energy: -823.174
where: short stacking energy: -352.631
Base-Backbone interact. energy: -2.953
local terms energy: -382.526808
where:
bonds (distance) C4'-P energy: -56.048
bonds (distance) P-C4' energy: -81.394
flat angles C4'-P-C4' energy: -88.710
flat angles P-C4'-P energy: -54.666
tors. eta vs tors. theta energy: -101.709
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: 8, replica: 7
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -1142.706393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.706393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.248350 (E_RNA)
where:
Base-Base interactions energy: -739.073
where: short stacking energy: -319.816
Base-Backbone interact. energy: 1.248
local terms energy: -406.423071
where:
bonds (distance) C4'-P energy: -79.946
bonds (distance) P-C4' energy: -83.879
flat angles C4'-P-C4' energy: -92.679
flat angles P-C4'-P energy: -61.479
tors. eta vs tors. theta energy: -88.440
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: 9, replica: 5
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -1116.202983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.202983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.675289 (E_RNA)
where:
Base-Base interactions energy: -708.203
where: short stacking energy: -287.348
Base-Backbone interact. energy: -0.754
local terms energy: -409.718898
where:
bonds (distance) C4'-P energy: -96.572
bonds (distance) P-C4' energy: -83.399
flat angles C4'-P-C4' energy: -86.439
flat angles P-C4'-P energy: -65.360
tors. eta vs tors. theta energy: -77.949
Dist. restrs. and SS energy: 2.472 (S_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: 305
Temperature: 1.350000
Total energy: -1098.762651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.762651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.769408 (E_RNA)
where:
Base-Base interactions energy: -741.677
where: short stacking energy: -305.059
Base-Backbone interact. energy: -0.850
local terms energy: -358.241908
where:
bonds (distance) C4'-P energy: -73.488
bonds (distance) P-C4' energy: -69.055
flat angles C4'-P-C4' energy: -85.450
flat angles P-C4'-P energy: -46.986
tors. eta vs tors. theta energy: -83.264
Dist. restrs. and SS energy: 2.007 (S_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: 306
Temperature: 0.900000
Total energy: -1770.951908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.951908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.115505 (E_RNA)
where:
Base-Base interactions energy: -1209.485
where: short stacking energy: -528.599
Base-Backbone interact. energy: 1.184
local terms energy: -563.814745
where:
bonds (distance) C4'-P energy: -93.946
bonds (distance) P-C4' energy: -100.061
flat angles C4'-P-C4' energy: -114.301
flat angles P-C4'-P energy: -82.075
tors. eta vs tors. theta energy: -173.431
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: 2, replica: 8
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1688.519862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.519862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.603194 (E_RNA)
where:
Base-Base interactions energy: -1159.049
where: short stacking energy: -499.748
Base-Backbone interact. energy: -0.889
local terms energy: -529.665510
where:
bonds (distance) C4'-P energy: -98.375
bonds (distance) P-C4' energy: -95.280
flat angles C4'-P-C4' energy: -109.966
flat angles P-C4'-P energy: -69.424
tors. eta vs tors. theta energy: -156.621
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: 3, replica: 10
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1587.501812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.501812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.406614 (E_RNA)
where:
Base-Base interactions energy: -1066.390
where: short stacking energy: -477.731
Base-Backbone interact. energy: 0.070
local terms energy: -522.086410
where:
bonds (distance) C4'-P energy: -91.882
bonds (distance) P-C4' energy: -90.914
flat angles C4'-P-C4' energy: -115.221
flat angles P-C4'-P energy: -72.802
tors. eta vs tors. theta energy: -151.267
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: 9
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1528.720718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.720718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.338503 (E_RNA)
where:
Base-Base interactions energy: -1046.981
where: short stacking energy: -452.242
Base-Backbone interact. energy: 1.177
local terms energy: -483.535379
where:
bonds (distance) C4'-P energy: -88.755
bonds (distance) P-C4' energy: -83.437
flat angles C4'-P-C4' energy: -111.568
flat angles P-C4'-P energy: -68.367
tors. eta vs tors. theta energy: -131.407
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: 5, replica: 1
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1411.299000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.299000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.107343 (E_RNA)
where:
Base-Base interactions energy: -928.868
where: short stacking energy: -412.291
Base-Backbone interact. energy: 2.026
local terms energy: -485.264855
where:
bonds (distance) C4'-P energy: -89.146
bonds (distance) P-C4' energy: -97.130
flat angles C4'-P-C4' energy: -106.419
flat angles P-C4'-P energy: -66.367
tors. eta vs tors. theta energy: -126.202
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: 6, replica: 4
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -1338.645651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.645651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.058175 (E_RNA)
where:
Base-Base interactions energy: -910.641
where: short stacking energy: -381.242
Base-Backbone interact. energy: 0.021
local terms energy: -429.437901
where:
bonds (distance) C4'-P energy: -79.216
bonds (distance) P-C4' energy: -87.927
flat angles C4'-P-C4' energy: -91.689
flat angles P-C4'-P energy: -64.191
tors. eta vs tors. theta energy: -106.416
Dist. restrs. and SS energy: 1.413 (S_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: 306
Temperature: 1.200000
Total energy: -1264.857236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.857236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.052558 (E_RNA)
where:
Base-Base interactions energy: -852.895
where: short stacking energy: -358.061
Base-Backbone interact. energy: 4.950
local terms energy: -418.106956
where:
bonds (distance) C4'-P energy: -78.930
bonds (distance) P-C4' energy: -87.033
flat angles C4'-P-C4' energy: -100.672
flat angles P-C4'-P energy: -55.039
tors. eta vs tors. theta energy: -96.433
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: 8, replica: 7
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -1165.626261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.626261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.185567 (E_RNA)
where:
Base-Base interactions energy: -768.976
where: short stacking energy: -353.887
Base-Backbone interact. energy: -1.153
local terms energy: -397.056998
where:
bonds (distance) C4'-P energy: -70.839
bonds (distance) P-C4' energy: -81.944
flat angles C4'-P-C4' energy: -85.524
flat angles P-C4'-P energy: -64.147
tors. eta vs tors. theta energy: -94.603
Dist. restrs. and SS energy: 1.559 (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: 5
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -1094.301305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.301305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.891553 (E_RNA)
where:
Base-Base interactions energy: -741.680
where: short stacking energy: -314.335
Base-Backbone interact. energy: 1.009
local terms energy: -355.219781
where:
bonds (distance) C4'-P energy: -72.961
bonds (distance) P-C4' energy: -90.129
flat angles C4'-P-C4' energy: -80.135
flat angles P-C4'-P energy: -38.558
tors. eta vs tors. theta energy: -73.436
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: 10, replica: 6
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -1110.074232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.074232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.464964 (E_RNA)
where:
Base-Base interactions energy: -733.033
where: short stacking energy: -293.243
Base-Backbone interact. energy: -0.718
local terms energy: -377.713795
where:
bonds (distance) C4'-P energy: -74.668
bonds (distance) P-C4' energy: -78.328
flat angles C4'-P-C4' energy: -80.677
flat angles P-C4'-P energy: -74.901
tors. eta vs tors. theta energy: -69.140
Dist. restrs. and SS energy: 1.391 (S_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: 307
Temperature: 0.900000
Total energy: -1754.591956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.591956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.395857 (E_RNA)
where:
Base-Base interactions energy: -1214.276
where: short stacking energy: -532.744
Base-Backbone interact. energy: -2.084
local terms energy: -539.036654
where:
bonds (distance) C4'-P energy: -95.550
bonds (distance) P-C4' energy: -96.626
flat angles C4'-P-C4' energy: -113.493
flat angles P-C4'-P energy: -67.821
tors. eta vs tors. theta energy: -165.546
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: 2, replica: 8
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1712.020719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.020719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.792380 (E_RNA)
where:
Base-Base interactions energy: -1175.416
where: short stacking energy: -504.417
Base-Backbone interact. energy: -0.439
local terms energy: -536.937329
where:
bonds (distance) C4'-P energy: -82.913
bonds (distance) P-C4' energy: -104.957
flat angles C4'-P-C4' energy: -102.847
flat angles P-C4'-P energy: -85.750
tors. eta vs tors. theta energy: -160.472
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: 3, replica: 10
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1568.151794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.151794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.542365 (E_RNA)
where:
Base-Base interactions energy: -1059.245
where: short stacking energy: -471.061
Base-Backbone interact. energy: -1.028
local terms energy: -510.269318
where:
bonds (distance) C4'-P energy: -95.048
bonds (distance) P-C4' energy: -91.603
flat angles C4'-P-C4' energy: -108.671
flat angles P-C4'-P energy: -72.812
tors. eta vs tors. theta energy: -142.135
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: 4, replica: 9
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1527.866549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.866549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.273088 (E_RNA)
where:
Base-Base interactions energy: -1037.970
where: short stacking energy: -453.936
Base-Backbone interact. energy: -1.660
local terms energy: -489.642182
where:
bonds (distance) C4'-P energy: -92.220
bonds (distance) P-C4' energy: -82.005
flat angles C4'-P-C4' energy: -112.869
flat angles P-C4'-P energy: -62.037
tors. eta vs tors. theta energy: -140.511
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: 5, replica: 1
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1381.905803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.905803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.882928 (E_RNA)
where:
Base-Base interactions energy: -896.960
where: short stacking energy: -396.767
Base-Backbone interact. energy: -1.200
local terms energy: -485.723084
where:
bonds (distance) C4'-P energy: -87.993
bonds (distance) P-C4' energy: -99.393
flat angles C4'-P-C4' energy: -117.417
flat angles P-C4'-P energy: -67.263
tors. eta vs tors. theta energy: -113.658
Dist. restrs. and SS energy: 1.977 (S_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: 307
Temperature: 1.150000
Total energy: -1351.719390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.719390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.485347 (E_RNA)
where:
Base-Base interactions energy: -888.413
where: short stacking energy: -388.091
Base-Backbone interact. energy: -1.276
local terms energy: -462.796919
where:
bonds (distance) C4'-P energy: -87.964
bonds (distance) P-C4' energy: -79.970
flat angles C4'-P-C4' energy: -102.964
flat angles P-C4'-P energy: -80.243
tors. eta vs tors. theta energy: -111.657
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: 7, replica: 2
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -1236.819191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.819191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.536443 (E_RNA)
where:
Base-Base interactions energy: -828.064
where: short stacking energy: -339.859
Base-Backbone interact. energy: -0.225
local terms energy: -410.248344
where:
bonds (distance) C4'-P energy: -76.369
bonds (distance) P-C4' energy: -73.878
flat angles C4'-P-C4' energy: -109.835
flat angles P-C4'-P energy: -54.456
tors. eta vs tors. theta energy: -95.710
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: 8, replica: 7
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -1194.130020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.130020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.860518 (E_RNA)
where:
Base-Base interactions energy: -816.682
where: short stacking energy: -343.126
Base-Backbone interact. energy: -0.030
local terms energy: -379.148779
where:
bonds (distance) C4'-P energy: -83.103
bonds (distance) P-C4' energy: -71.194
flat angles C4'-P-C4' energy: -68.728
flat angles P-C4'-P energy: -63.020
tors. eta vs tors. theta energy: -93.104
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: 9, replica: 5
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -1097.057568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.057568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.935576 (E_RNA)
where:
Base-Base interactions energy: -704.472
where: short stacking energy: -299.492
Base-Backbone interact. energy: -1.876
local terms energy: -393.587401
where:
bonds (distance) C4'-P energy: -90.793
bonds (distance) P-C4' energy: -82.873
flat angles C4'-P-C4' energy: -78.257
flat angles P-C4'-P energy: -56.670
tors. eta vs tors. theta energy: -84.995
Dist. restrs. and SS energy: 2.878 (S_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: 307
Temperature: 1.350000
Total energy: -1075.008457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.008457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.503829 (E_RNA)
where:
Base-Base interactions energy: -716.824
where: short stacking energy: -279.645
Base-Backbone interact. energy: -1.992
local terms energy: -357.688667
where:
bonds (distance) C4'-P energy: -83.298
bonds (distance) P-C4' energy: -78.844
flat angles C4'-P-C4' energy: -77.358
flat angles P-C4'-P energy: -57.002
tors. eta vs tors. theta energy: -61.186
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: 1, replica: 3
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1742.717192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1742.717192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.438675 (E_RNA)
where:
Base-Base interactions energy: -1187.954
where: short stacking energy: -513.703
Base-Backbone interact. energy: -3.600
local terms energy: -551.884891
where:
bonds (distance) C4'-P energy: -99.649
bonds (distance) P-C4' energy: -93.856
flat angles C4'-P-C4' energy: -117.372
flat angles P-C4'-P energy: -77.075
tors. eta vs tors. theta energy: -163.933
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: 2, replica: 8
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1701.833205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.833205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.278562 (E_RNA)
where:
Base-Base interactions energy: -1175.573
where: short stacking energy: -503.224
Base-Backbone interact. energy: -1.908
local terms energy: -524.797688
where:
bonds (distance) C4'-P energy: -99.863
bonds (distance) P-C4' energy: -87.964
flat angles C4'-P-C4' energy: -114.250
flat angles P-C4'-P energy: -63.478
tors. eta vs tors. theta energy: -159.243
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: 3, replica: 9
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1570.511440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.511440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.584273 (E_RNA)
where:
Base-Base interactions energy: -1070.729
where: short stacking energy: -451.755
Base-Backbone interact. energy: 1.092
local terms energy: -501.946955
where:
bonds (distance) C4'-P energy: -84.961
bonds (distance) P-C4' energy: -95.730
flat angles C4'-P-C4' energy: -110.469
flat angles P-C4'-P energy: -78.550
tors. eta vs tors. theta energy: -132.237
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: 4, replica: 10
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1538.388090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.388090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.238517 (E_RNA)
where:
Base-Base interactions energy: -1040.501
where: short stacking energy: -450.273
Base-Backbone interact. energy: -0.503
local terms energy: -498.234182
where:
bonds (distance) C4'-P energy: -99.243
bonds (distance) P-C4' energy: -90.784
flat angles C4'-P-C4' energy: -103.729
flat angles P-C4'-P energy: -67.122
tors. eta vs tors. theta energy: -137.355
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: 1
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1359.490874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.490874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.155136 (E_RNA)
where:
Base-Base interactions energy: -920.703
where: short stacking energy: -368.435
Base-Backbone interact. energy: -2.588
local terms energy: -436.863429
where:
bonds (distance) C4'-P energy: -78.501
bonds (distance) P-C4' energy: -94.325
flat angles C4'-P-C4' energy: -94.218
flat angles P-C4'-P energy: -55.658
tors. eta vs tors. theta energy: -114.161
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: 4
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -1297.762825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.762825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.175100 (E_RNA)
where:
Base-Base interactions energy: -872.760
where: short stacking energy: -365.550
Base-Backbone interact. energy: 0.216
local terms energy: -426.631655
where:
bonds (distance) C4'-P energy: -68.310
bonds (distance) P-C4' energy: -87.502
flat angles C4'-P-C4' energy: -105.536
flat angles P-C4'-P energy: -58.963
tors. eta vs tors. theta energy: -106.321
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: 7, replica: 2
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -1298.681948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.681948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.444662 (E_RNA)
where:
Base-Base interactions energy: -856.483
where: short stacking energy: -383.338
Base-Backbone interact. energy: 0.947
local terms energy: -443.909158
where:
bonds (distance) C4'-P energy: -86.312
bonds (distance) P-C4' energy: -78.651
flat angles C4'-P-C4' energy: -101.280
flat angles P-C4'-P energy: -65.838
tors. eta vs tors. theta energy: -111.828
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: 8, replica: 7
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -1165.553996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.553996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.970755 (E_RNA)
where:
Base-Base interactions energy: -781.680
where: short stacking energy: -344.720
Base-Backbone interact. energy: -1.223
local terms energy: -384.066967
where:
bonds (distance) C4'-P energy: -83.247
bonds (distance) P-C4' energy: -72.810
flat angles C4'-P-C4' energy: -91.266
flat angles P-C4'-P energy: -46.626
tors. eta vs tors. theta energy: -90.118
Dist. restrs. and SS energy: 1.417 (S_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: 308
Temperature: 1.300000
Total energy: -1086.332438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.332438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.152810 (E_RNA)
where:
Base-Base interactions energy: -727.014
where: short stacking energy: -294.190
Base-Backbone interact. energy: 0.243
local terms energy: -361.382115
where:
bonds (distance) C4'-P energy: -86.564
bonds (distance) P-C4' energy: -64.077
flat angles C4'-P-C4' energy: -90.456
flat angles P-C4'-P energy: -51.423
tors. eta vs tors. theta energy: -68.862
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -1048.506608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.506608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.505335 (E_RNA)
where:
Base-Base interactions energy: -676.672
where: short stacking energy: -281.505
Base-Backbone interact. energy: 1.717
local terms energy: -375.550831
where:
bonds (distance) C4'-P energy: -72.919
bonds (distance) P-C4' energy: -83.980
flat angles C4'-P-C4' energy: -84.541
flat angles P-C4'-P energy: -53.571
tors. eta vs tors. theta energy: -80.540
Dist. restrs. and SS energy: 1.999 (S_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: 309
Temperature: 0.900000
Total energy: -1767.502191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.502191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.717569 (E_RNA)
where:
Base-Base interactions energy: -1203.275
where: short stacking energy: -519.358
Base-Backbone interact. energy: 0.935
local terms energy: -566.377882
where:
bonds (distance) C4'-P energy: -95.722
bonds (distance) P-C4' energy: -107.596
flat angles C4'-P-C4' energy: -115.065
flat angles P-C4'-P energy: -78.621
tors. eta vs tors. theta energy: -169.374
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: 2, replica: 8
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1692.436013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.436013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.182639 (E_RNA)
where:
Base-Base interactions energy: -1191.224
where: short stacking energy: -529.721
Base-Backbone interact. energy: -1.549
local terms energy: -501.409625
where:
bonds (distance) C4'-P energy: -89.086
bonds (distance) P-C4' energy: -86.576
flat angles C4'-P-C4' energy: -100.184
flat angles P-C4'-P energy: -71.401
tors. eta vs tors. theta energy: -154.163
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: 3, replica: 9
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1578.656867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.656867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.447452 (E_RNA)
where:
Base-Base interactions energy: -1066.086
where: short stacking energy: -477.269
Base-Backbone interact. energy: -0.426
local terms energy: -513.935212
where:
bonds (distance) C4'-P energy: -97.912
bonds (distance) P-C4' energy: -98.942
flat angles C4'-P-C4' energy: -99.156
flat angles P-C4'-P energy: -69.370
tors. eta vs tors. theta energy: -148.556
Dist. restrs. and SS energy: 1.791 (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: 10
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1577.730034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.730034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.572643 (E_RNA)
where:
Base-Base interactions energy: -1079.969
where: short stacking energy: -472.787
Base-Backbone interact. energy: -0.821
local terms energy: -497.782873
where:
bonds (distance) C4'-P energy: -95.157
bonds (distance) P-C4' energy: -88.110
flat angles C4'-P-C4' energy: -105.221
flat angles P-C4'-P energy: -70.479
tors. eta vs tors. theta energy: -138.816
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: 5, replica: 1
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1361.018705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.018705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.742653 (E_RNA)
where:
Base-Base interactions energy: -920.827
where: short stacking energy: -384.677
Base-Backbone interact. energy: -1.496
local terms energy: -439.420121
where:
bonds (distance) C4'-P energy: -85.010
bonds (distance) P-C4' energy: -84.834
flat angles C4'-P-C4' energy: -99.577
flat angles P-C4'-P energy: -60.803
tors. eta vs tors. theta energy: -109.196
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: 6, replica: 2
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -1315.016495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.016495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.538459 (E_RNA)
where:
Base-Base interactions energy: -896.457
where: short stacking energy: -370.746
Base-Backbone interact. energy: -0.548
local terms energy: -419.533776
where:
bonds (distance) C4'-P energy: -72.816
bonds (distance) P-C4' energy: -88.670
flat angles C4'-P-C4' energy: -97.132
flat angles P-C4'-P energy: -48.919
tors. eta vs tors. theta energy: -111.997
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: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -1294.018834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.018834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.670967 (E_RNA)
where:
Base-Base interactions energy: -881.801
where: short stacking energy: -382.312
Base-Backbone interact. energy: -0.707
local terms energy: -412.162364
where:
bonds (distance) C4'-P energy: -73.328
bonds (distance) P-C4' energy: -81.894
flat angles C4'-P-C4' energy: -96.322
flat angles P-C4'-P energy: -65.167
tors. eta vs tors. theta energy: -95.451
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: 8, replica: 7
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -1141.344457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.344457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.609016 (E_RNA)
where:
Base-Base interactions energy: -776.037
where: short stacking energy: -322.170
Base-Backbone interact. energy: -1.816
local terms energy: -363.755835
where:
bonds (distance) C4'-P energy: -63.589
bonds (distance) P-C4' energy: -79.470
flat angles C4'-P-C4' energy: -88.069
flat angles P-C4'-P energy: -48.930
tors. eta vs tors. theta energy: -83.698
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: 9, replica: 6
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -1112.170905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.170905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.941769 (E_RNA)
where:
Base-Base interactions energy: -724.643
where: short stacking energy: -297.771
Base-Backbone interact. energy: -1.224
local terms energy: -388.074424
where:
bonds (distance) C4'-P energy: -71.893
bonds (distance) P-C4' energy: -90.026
flat angles C4'-P-C4' energy: -91.249
flat angles P-C4'-P energy: -59.058
tors. eta vs tors. theta energy: -75.849
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: 10, replica: 5
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -1101.485578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.485578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.519425 (E_RNA)
where:
Base-Base interactions energy: -702.545
where: short stacking energy: -280.995
Base-Backbone interact. energy: -1.099
local terms energy: -398.874781
where:
bonds (distance) C4'-P energy: -91.499
bonds (distance) P-C4' energy: -79.604
flat angles C4'-P-C4' energy: -84.649
flat angles P-C4'-P energy: -62.645
tors. eta vs tors. theta energy: -80.479
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: 1, replica: 3
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1750.160177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.160177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.069521 (E_RNA)
where:
Base-Base interactions energy: -1182.824
where: short stacking energy: -535.721
Base-Backbone interact. energy: -2.573
local terms energy: -566.671709
where:
bonds (distance) C4'-P energy: -96.317
bonds (distance) P-C4' energy: -104.310
flat angles C4'-P-C4' energy: -123.602
flat angles P-C4'-P energy: -75.645
tors. eta vs tors. theta energy: -166.798
Dist. restrs. and SS energy: 1.909 (S_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: 310
Temperature: 0.950000
Total energy: -1690.347488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.347488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.204759 (E_RNA)
where:
Base-Base interactions energy: -1167.234
where: short stacking energy: -477.600
Base-Backbone interact. energy: -1.080
local terms energy: -522.890913
where:
bonds (distance) C4'-P energy: -103.546
bonds (distance) P-C4' energy: -94.170
flat angles C4'-P-C4' energy: -108.553
flat angles P-C4'-P energy: -66.597
tors. eta vs tors. theta energy: -150.024
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: 3, replica: 10
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1576.876375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.876375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.842046 (E_RNA)
where:
Base-Base interactions energy: -1069.855
where: short stacking energy: -460.337
Base-Backbone interact. energy: 2.658
local terms energy: -510.645558
where:
bonds (distance) C4'-P energy: -102.384
bonds (distance) P-C4' energy: -94.049
flat angles C4'-P-C4' energy: -107.114
flat angles P-C4'-P energy: -72.795
tors. eta vs tors. theta energy: -134.303
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: 4, replica: 9
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1526.089908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.089908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.877434 (E_RNA)
where:
Base-Base interactions energy: -1043.045
where: short stacking energy: -443.524
Base-Backbone interact. energy: -1.740
local terms energy: -484.092404
where:
bonds (distance) C4'-P energy: -85.393
bonds (distance) P-C4' energy: -92.815
flat angles C4'-P-C4' energy: -102.421
flat angles P-C4'-P energy: -66.587
tors. eta vs tors. theta energy: -136.877
Dist. restrs. and SS energy: 2.788 (S_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: 310
Temperature: 1.100000
Total energy: -1419.086057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.086057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.826080 (E_RNA)
where:
Base-Base interactions energy: -928.805
where: short stacking energy: -387.948
Base-Backbone interact. energy: -0.716
local terms energy: -490.304899
where:
bonds (distance) C4'-P energy: -91.084
bonds (distance) P-C4' energy: -95.853
flat angles C4'-P-C4' energy: -101.710
flat angles P-C4'-P energy: -75.436
tors. eta vs tors. theta energy: -126.221
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: 6, replica: 2
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -1329.173674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.173674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.049993 (E_RNA)
where:
Base-Base interactions energy: -878.339
where: short stacking energy: -396.083
Base-Backbone interact. energy: -0.606
local terms energy: -452.105459
where:
bonds (distance) C4'-P energy: -88.318
bonds (distance) P-C4' energy: -85.166
flat angles C4'-P-C4' energy: -97.344
flat angles P-C4'-P energy: -57.254
tors. eta vs tors. theta energy: -124.023
Dist. restrs. and SS energy: 1.876 (S_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: 310
Temperature: 1.200000
Total energy: -1254.455836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.455836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.901213 (E_RNA)
where:
Base-Base interactions energy: -836.006
where: short stacking energy: -372.186
Base-Backbone interact. energy: 0.362
local terms energy: -420.257508
where:
bonds (distance) C4'-P energy: -79.234
bonds (distance) P-C4' energy: -87.598
flat angles C4'-P-C4' energy: -85.584
flat angles P-C4'-P energy: -63.643
tors. eta vs tors. theta energy: -104.199
Dist. restrs. and SS energy: 1.445 (S_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: 310
Temperature: 1.250000
Total energy: -1167.077878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.077878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.807107 (E_RNA)
where:
Base-Base interactions energy: -775.001
where: short stacking energy: -313.383
Base-Backbone interact. energy: 0.364
local terms energy: -394.169951
where:
bonds (distance) C4'-P energy: -77.973
bonds (distance) P-C4' energy: -85.579
flat angles C4'-P-C4' energy: -88.710
flat angles P-C4'-P energy: -53.165
tors. eta vs tors. theta energy: -88.742
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -1109.471051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.471051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.953698 (E_RNA)
where:
Base-Base interactions energy: -710.334
where: short stacking energy: -316.345
Base-Backbone interact. energy: -0.664
local terms energy: -401.954830
where:
bonds (distance) C4'-P energy: -63.127
bonds (distance) P-C4' energy: -89.451
flat angles C4'-P-C4' energy: -97.445
flat angles P-C4'-P energy: -62.475
tors. eta vs tors. theta energy: -89.457
Dist. restrs. and SS energy: 3.483 (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: 6
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -1042.748657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.748657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.177904 (E_RNA)
where:
Base-Base interactions energy: -690.626
where: short stacking energy: -281.603
Base-Backbone interact. energy: -0.031
local terms energy: -354.520921
where:
bonds (distance) C4'-P energy: -70.264
bonds (distance) P-C4' energy: -83.848
flat angles C4'-P-C4' energy: -76.587
flat angles P-C4'-P energy: -46.264
tors. eta vs tors. theta energy: -77.559
Dist. restrs. and SS energy: 2.429 (S_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: 311
Temperature: 0.900000
Total energy: -1747.727618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.727618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.680468 (E_RNA)
where:
Base-Base interactions energy: -1171.682
where: short stacking energy: -510.436
Base-Backbone interact. energy: -0.847
local terms energy: -576.151258
where:
bonds (distance) C4'-P energy: -95.092
bonds (distance) P-C4' energy: -114.244
flat angles C4'-P-C4' energy: -114.889
flat angles P-C4'-P energy: -87.256
tors. eta vs tors. theta energy: -164.671
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: 2, replica: 8
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1714.780944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.780944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1715.916869 (E_RNA)
where:
Base-Base interactions energy: -1196.733
where: short stacking energy: -509.178
Base-Backbone interact. energy: -0.414
local terms energy: -518.770642
where:
bonds (distance) C4'-P energy: -87.933
bonds (distance) P-C4' energy: -102.180
flat angles C4'-P-C4' energy: -105.636
flat angles P-C4'-P energy: -68.801
tors. eta vs tors. theta energy: -154.220
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: 3, replica: 10
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1570.044208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.044208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.358443 (E_RNA)
where:
Base-Base interactions energy: -1097.468
where: short stacking energy: -469.069
Base-Backbone interact. energy: -2.311
local terms energy: -471.579260
where:
bonds (distance) C4'-P energy: -84.150
bonds (distance) P-C4' energy: -90.123
flat angles C4'-P-C4' energy: -104.806
flat angles P-C4'-P energy: -59.261
tors. eta vs tors. theta energy: -133.239
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: 9
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1512.381641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.381641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.032582 (E_RNA)
where:
Base-Base interactions energy: -1028.255
where: short stacking energy: -436.104
Base-Backbone interact. energy: -1.160
local terms energy: -484.617721
where:
bonds (distance) C4'-P energy: -80.452
bonds (distance) P-C4' energy: -91.248
flat angles C4'-P-C4' energy: -108.823
flat angles P-C4'-P energy: -71.377
tors. eta vs tors. theta energy: -132.718
Dist. restrs. and SS energy: 1.651 (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: 1
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1378.019180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.019180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.548934 (E_RNA)
where:
Base-Base interactions energy: -922.862
where: short stacking energy: -404.351
Base-Backbone interact. energy: 0.557
local terms energy: -456.243076
where:
bonds (distance) C4'-P energy: -89.475
bonds (distance) P-C4' energy: -77.633
flat angles C4'-P-C4' energy: -102.363
flat angles P-C4'-P energy: -73.132
tors. eta vs tors. theta energy: -113.641
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: 6, replica: 2
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -1346.994692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.994692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.438250 (E_RNA)
where:
Base-Base interactions energy: -903.048
where: short stacking energy: -405.809
Base-Backbone interact. energy: -4.367
local terms energy: -441.022509
where:
bonds (distance) C4'-P energy: -78.978
bonds (distance) P-C4' energy: -84.378
flat angles C4'-P-C4' energy: -89.778
flat angles P-C4'-P energy: -68.188
tors. eta vs tors. theta energy: -119.700
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: 7, replica: 4
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -1282.570123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.570123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.534519 (E_RNA)
where:
Base-Base interactions energy: -831.060
where: short stacking energy: -377.854
Base-Backbone interact. energy: -0.134
local terms energy: -453.340791
where:
bonds (distance) C4'-P energy: -82.603
bonds (distance) P-C4' energy: -85.417
flat angles C4'-P-C4' energy: -96.623
flat angles P-C4'-P energy: -68.406
tors. eta vs tors. theta energy: -120.292
Dist. restrs. and SS energy: 1.964 (S_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: 311
Temperature: 1.250000
Total energy: -1126.810890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.810890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.783609 (E_RNA)
where:
Base-Base interactions energy: -730.513
where: short stacking energy: -331.758
Base-Backbone interact. energy: -0.893
local terms energy: -397.378026
where:
bonds (distance) C4'-P energy: -77.567
bonds (distance) P-C4' energy: -92.175
flat angles C4'-P-C4' energy: -78.585
flat angles P-C4'-P energy: -63.525
tors. eta vs tors. theta energy: -85.527
Dist. restrs. and SS energy: 1.973 (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: 5
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -1100.840821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.840821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.671380 (E_RNA)
where:
Base-Base interactions energy: -699.959
where: short stacking energy: -305.336
Base-Backbone interact. energy: -1.107
local terms energy: -400.605746
where:
bonds (distance) C4'-P energy: -76.718
bonds (distance) P-C4' energy: -88.515
flat angles C4'-P-C4' energy: -95.720
flat angles P-C4'-P energy: -68.055
tors. eta vs tors. theta energy: -71.597
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: 10, replica: 6
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -1054.796051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.796051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.751616 (E_RNA)
where:
Base-Base interactions energy: -687.723
where: short stacking energy: -313.205
Base-Backbone interact. energy: 3.558
local terms energy: -372.586573
where:
bonds (distance) C4'-P energy: -72.337
bonds (distance) P-C4' energy: -76.864
flat angles C4'-P-C4' energy: -87.060
flat angles P-C4'-P energy: -59.549
tors. eta vs tors. theta energy: -76.777
Dist. restrs. and SS energy: 1.956 (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: 3
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1717.965823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.965823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.022988 (E_RNA)
where:
Base-Base interactions energy: -1173.300
where: short stacking energy: -516.757
Base-Backbone interact. energy: -6.505
local terms energy: -539.217477
where:
bonds (distance) C4'-P energy: -94.740
bonds (distance) P-C4' energy: -98.681
flat angles C4'-P-C4' energy: -102.221
flat angles P-C4'-P energy: -78.739
tors. eta vs tors. theta energy: -164.837
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: 2, replica: 8
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1700.026469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.026469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.992720 (E_RNA)
where:
Base-Base interactions energy: -1186.899
where: short stacking energy: -510.364
Base-Backbone interact. energy: -0.804
local terms energy: -513.289800
where:
bonds (distance) C4'-P energy: -91.859
bonds (distance) P-C4' energy: -92.567
flat angles C4'-P-C4' energy: -111.226
flat angles P-C4'-P energy: -62.053
tors. eta vs tors. theta energy: -155.586
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: 10
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1577.402043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.402043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.036378 (E_RNA)
where:
Base-Base interactions energy: -1075.872
where: short stacking energy: -462.205
Base-Backbone interact. energy: -1.348
local terms energy: -500.816521
where:
bonds (distance) C4'-P energy: -89.014
bonds (distance) P-C4' energy: -90.459
flat angles C4'-P-C4' energy: -109.287
flat angles P-C4'-P energy: -66.803
tors. eta vs tors. theta energy: -145.254
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: 4, replica: 9
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1491.753024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.753024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.196196 (E_RNA)
where:
Base-Base interactions energy: -1004.771
where: short stacking energy: -404.390
Base-Backbone interact. energy: -4.569
local terms energy: -482.855634
where:
bonds (distance) C4'-P energy: -87.519
bonds (distance) P-C4' energy: -97.025
flat angles C4'-P-C4' energy: -96.090
flat angles P-C4'-P energy: -70.185
tors. eta vs tors. theta energy: -132.037
Dist. restrs. and SS energy: 0.443 (S_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: 312
Temperature: 1.100000
Total energy: -1398.997970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.997970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.193956 (E_RNA)
where:
Base-Base interactions energy: -900.768
where: short stacking energy: -402.208
Base-Backbone interact. energy: -0.069
local terms energy: -499.356335
where:
bonds (distance) C4'-P energy: -97.873
bonds (distance) P-C4' energy: -95.174
flat angles C4'-P-C4' energy: -100.545
flat angles P-C4'-P energy: -67.974
tors. eta vs tors. theta energy: -137.790
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: 6, replica: 2
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1321.261276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.261276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.668219 (E_RNA)
where:
Base-Base interactions energy: -885.451
where: short stacking energy: -374.439
Base-Backbone interact. energy: 0.204
local terms energy: -437.421052
where:
bonds (distance) C4'-P energy: -92.131
bonds (distance) P-C4' energy: -70.663
flat angles C4'-P-C4' energy: -98.306
flat angles P-C4'-P energy: -66.206
tors. eta vs tors. theta energy: -110.115
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: 7, replica: 4
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -1220.947616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.947616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.873823 (E_RNA)
where:
Base-Base interactions energy: -801.665
where: short stacking energy: -345.588
Base-Backbone interact. energy: 0.438
local terms energy: -420.646706
where:
bonds (distance) C4'-P energy: -89.481
bonds (distance) P-C4' energy: -87.418
flat angles C4'-P-C4' energy: -93.738
flat angles P-C4'-P energy: -57.668
tors. eta vs tors. theta energy: -92.342
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: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -1167.200113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.200113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.948733 (E_RNA)
where:
Base-Base interactions energy: -778.348
where: short stacking energy: -341.723
Base-Backbone interact. energy: -0.534
local terms energy: -390.066552
where:
bonds (distance) C4'-P energy: -77.000
bonds (distance) P-C4' energy: -81.251
flat angles C4'-P-C4' energy: -83.506
flat angles P-C4'-P energy: -64.393
tors. eta vs tors. theta energy: -83.916
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: 9, replica: 5
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -1061.765227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.765227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.265457 (E_RNA)
where:
Base-Base interactions energy: -711.497
where: short stacking energy: -311.642
Base-Backbone interact. energy: -0.915
local terms energy: -351.853158
where:
bonds (distance) C4'-P energy: -70.281
bonds (distance) P-C4' energy: -82.608
flat angles C4'-P-C4' energy: -86.993
flat angles P-C4'-P energy: -43.607
tors. eta vs tors. theta energy: -68.365
Dist. restrs. and SS energy: 2.500 (S_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: 312
Temperature: 1.350000
Total energy: -1038.934025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.934025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.625848 (E_RNA)
where:
Base-Base interactions energy: -674.213
where: short stacking energy: -274.228
Base-Backbone interact. energy: -0.219
local terms energy: -367.193888
where:
bonds (distance) C4'-P energy: -85.071
bonds (distance) P-C4' energy: -82.279
flat angles C4'-P-C4' energy: -85.934
flat angles P-C4'-P energy: -43.388
tors. eta vs tors. theta energy: -70.521
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: 1, replica: 3
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1716.326775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1716.326775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.464171 (E_RNA)
where:
Base-Base interactions energy: -1172.367
where: short stacking energy: -517.839
Base-Backbone interact. energy: -1.464
local terms energy: -544.633204
where:
bonds (distance) C4'-P energy: -96.254
bonds (distance) P-C4' energy: -98.948
flat angles C4'-P-C4' energy: -108.947
flat angles P-C4'-P energy: -78.499
tors. eta vs tors. theta energy: -161.986
Dist. restrs. and SS energy: 2.137 (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: 313
Temperature: 0.950000
Total energy: -1706.323284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.323284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.489801 (E_RNA)
where:
Base-Base interactions energy: -1180.409
where: short stacking energy: -488.353
Base-Backbone interact. energy: -0.916
local terms energy: -526.165405
where:
bonds (distance) C4'-P energy: -93.182
bonds (distance) P-C4' energy: -89.601
flat angles C4'-P-C4' energy: -115.324
flat angles P-C4'-P energy: -83.570
tors. eta vs tors. theta energy: -144.488
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: 3, replica: 10
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1517.199635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.199635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.175383 (E_RNA)
where:
Base-Base interactions energy: -1049.086
where: short stacking energy: -441.404
Base-Backbone interact. energy: -2.107
local terms energy: -466.982810
where:
bonds (distance) C4'-P energy: -78.107
bonds (distance) P-C4' energy: -88.667
flat angles C4'-P-C4' energy: -97.971
flat angles P-C4'-P energy: -68.223
tors. eta vs tors. theta energy: -134.015
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: 9
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1505.959645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.959645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.343051 (E_RNA)
where:
Base-Base interactions energy: -998.031
where: short stacking energy: -441.323
Base-Backbone interact. energy: -2.934
local terms energy: -506.378451
where:
bonds (distance) C4'-P energy: -94.470
bonds (distance) P-C4' energy: -97.080
flat angles C4'-P-C4' energy: -106.088
flat angles P-C4'-P energy: -76.400
tors. eta vs tors. theta energy: -132.340
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: 5, replica: 1
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1364.207473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.681595 (E_RNA)
where:
Base-Base interactions energy: -908.482
where: short stacking energy: -389.357
Base-Backbone interact. energy: 0.543
local terms energy: -457.742709
where:
bonds (distance) C4'-P energy: -98.926
bonds (distance) P-C4' energy: -86.526
flat angles C4'-P-C4' energy: -86.798
flat angles P-C4'-P energy: -74.629
tors. eta vs tors. theta energy: -110.865
Dist. restrs. and SS energy: 1.474 (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: 313
Temperature: 1.150000
Total energy: -1337.093399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.093399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.297513 (E_RNA)
where:
Base-Base interactions energy: -887.750
where: short stacking energy: -373.164
Base-Backbone interact. energy: -2.756
local terms energy: -447.790924
where:
bonds (distance) C4'-P energy: -94.161
bonds (distance) P-C4' energy: -90.482
flat angles C4'-P-C4' energy: -98.060
flat angles P-C4'-P energy: -60.022
tors. eta vs tors. theta energy: -105.066
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: 4
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -1250.815687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.815687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.114445 (E_RNA)
where:
Base-Base interactions energy: -834.135
where: short stacking energy: -343.619
Base-Backbone interact. energy: 1.383
local terms energy: -419.361922
where:
bonds (distance) C4'-P energy: -82.173
bonds (distance) P-C4' energy: -86.285
flat angles C4'-P-C4' energy: -95.771
flat angles P-C4'-P energy: -59.208
tors. eta vs tors. theta energy: -95.925
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: 7
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -1167.048218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.048218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.999966 (E_RNA)
where:
Base-Base interactions energy: -763.596
where: short stacking energy: -326.312
Base-Backbone interact. energy: 2.402
local terms energy: -406.806015
where:
bonds (distance) C4'-P energy: -87.019
bonds (distance) P-C4' energy: -83.738
flat angles C4'-P-C4' energy: -90.170
flat angles P-C4'-P energy: -52.276
tors. eta vs tors. theta energy: -93.603
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: 9, replica: 5
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -1117.566243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.566243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.415009 (E_RNA)
where:
Base-Base interactions energy: -756.058
where: short stacking energy: -327.470
Base-Backbone interact. energy: -0.889
local terms energy: -363.467819
where:
bonds (distance) C4'-P energy: -79.769
bonds (distance) P-C4' energy: -73.444
flat angles C4'-P-C4' energy: -81.997
flat angles P-C4'-P energy: -41.367
tors. eta vs tors. theta energy: -86.891
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: 313
Temperature: 1.350000
Total energy: -1072.816365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.816365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.861085 (E_RNA)
where:
Base-Base interactions energy: -698.298
where: short stacking energy: -308.356
Base-Backbone interact. energy: -1.441
local terms energy: -374.122434
where:
bonds (distance) C4'-P energy: -80.270
bonds (distance) P-C4' energy: -86.383
flat angles C4'-P-C4' energy: -84.086
flat angles P-C4'-P energy: -43.658
tors. eta vs tors. theta energy: -79.725
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: 1, replica: 3
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1718.927471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.927471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.312965 (E_RNA)
where:
Base-Base interactions energy: -1169.168
where: short stacking energy: -514.346
Base-Backbone interact. energy: -1.456
local terms energy: -549.689315
where:
bonds (distance) C4'-P energy: -94.675
bonds (distance) P-C4' energy: -103.925
flat angles C4'-P-C4' energy: -114.463
flat angles P-C4'-P energy: -75.371
tors. eta vs tors. theta energy: -161.255
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: 2, replica: 8
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1700.036245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.036245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.360266 (E_RNA)
where:
Base-Base interactions energy: -1170.801
where: short stacking energy: -498.912
Base-Backbone interact. energy: -1.058
local terms energy: -528.500936
where:
bonds (distance) C4'-P energy: -89.573
bonds (distance) P-C4' energy: -99.875
flat angles C4'-P-C4' energy: -109.165
flat angles P-C4'-P energy: -77.104
tors. eta vs tors. theta energy: -152.784
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: 314
Temperature: 1.000000
Total energy: -1536.163611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.163611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.207417 (E_RNA)
where:
Base-Base interactions energy: -1045.022
where: short stacking energy: -445.379
Base-Backbone interact. energy: -3.112
local terms energy: -489.073098
where:
bonds (distance) C4'-P energy: -94.764
bonds (distance) P-C4' energy: -88.439
flat angles C4'-P-C4' energy: -110.648
flat angles P-C4'-P energy: -71.085
tors. eta vs tors. theta energy: -124.137
Dist. restrs. and SS energy: 1.044 (S_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: 314
Temperature: 1.050000
Total energy: -1523.209092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.209092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.266630 (E_RNA)
where:
Base-Base interactions energy: -1026.068
where: short stacking energy: -436.283
Base-Backbone interact. energy: -2.730
local terms energy: -496.469250
where:
bonds (distance) C4'-P energy: -94.334
bonds (distance) P-C4' energy: -95.264
flat angles C4'-P-C4' energy: -107.346
flat angles P-C4'-P energy: -69.022
tors. eta vs tors. theta energy: -130.503
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: 5, replica: 1
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -1350.606853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.606853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.699504 (E_RNA)
where:
Base-Base interactions energy: -894.465
where: short stacking energy: -414.922
Base-Backbone interact. energy: -4.345
local terms energy: -452.889586
where:
bonds (distance) C4'-P energy: -79.015
bonds (distance) P-C4' energy: -80.879
flat angles C4'-P-C4' energy: -97.784
flat angles P-C4'-P energy: -71.558
tors. eta vs tors. theta energy: -123.653
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: 2
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1323.083754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.083754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.327819 (E_RNA)
where:
Base-Base interactions energy: -898.561
where: short stacking energy: -375.195
Base-Backbone interact. energy: 2.023
local terms energy: -427.789708
where:
bonds (distance) C4'-P energy: -79.860
bonds (distance) P-C4' energy: -78.135
flat angles C4'-P-C4' energy: -103.796
flat angles P-C4'-P energy: -61.723
tors. eta vs tors. theta energy: -104.276
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: 4
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -1252.438527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.438527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.261682 (E_RNA)
where:
Base-Base interactions energy: -841.703
where: short stacking energy: -359.025
Base-Backbone interact. energy: -0.339
local terms energy: -412.220142
where:
bonds (distance) C4'-P energy: -72.163
bonds (distance) P-C4' energy: -87.075
flat angles C4'-P-C4' energy: -93.468
flat angles P-C4'-P energy: -61.948
tors. eta vs tors. theta energy: -97.566
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: 8, replica: 7
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -1154.090532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.090532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.625309 (E_RNA)
where:
Base-Base interactions energy: -743.204
where: short stacking energy: -337.760
Base-Backbone interact. energy: -1.024
local terms energy: -411.397020
where:
bonds (distance) C4'-P energy: -72.079
bonds (distance) P-C4' energy: -93.225
flat angles C4'-P-C4' energy: -85.266
flat angles P-C4'-P energy: -68.196
tors. eta vs tors. theta energy: -92.631
Dist. restrs. and SS energy: 1.535 (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: 6
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -1074.456192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.456192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.412006 (E_RNA)
where:
Base-Base interactions energy: -706.976
where: short stacking energy: -316.133
Base-Backbone interact. energy: 0.016
local terms energy: -369.452067
where:
bonds (distance) C4'-P energy: -76.814
bonds (distance) P-C4' energy: -79.687
flat angles C4'-P-C4' energy: -83.655
flat angles P-C4'-P energy: -46.263
tors. eta vs tors. theta energy: -83.033
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -1016.147409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.147409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.888121 (E_RNA)
where:
Base-Base interactions energy: -687.358
where: short stacking energy: -281.413
Base-Backbone interact. energy: -1.910
local terms energy: -327.620908
where:
bonds (distance) C4'-P energy: -74.978
bonds (distance) P-C4' energy: -93.564
flat angles C4'-P-C4' energy: -62.131
flat angles P-C4'-P energy: -34.568
tors. eta vs tors. theta energy: -62.380
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: 1, replica: 3
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1730.253952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1730.253952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.762170 (E_RNA)
where:
Base-Base interactions energy: -1174.386
where: short stacking energy: -524.341
Base-Backbone interact. energy: -2.111
local terms energy: -555.264959
where:
bonds (distance) C4'-P energy: -85.584
bonds (distance) P-C4' energy: -103.428
flat angles C4'-P-C4' energy: -118.727
flat angles P-C4'-P energy: -75.093
tors. eta vs tors. theta energy: -172.432
Dist. restrs. and SS energy: 1.508 (S_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: 315
Temperature: 0.950000
Total energy: -1711.060771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.060771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.602289 (E_RNA)
where:
Base-Base interactions energy: -1177.909
where: short stacking energy: -512.754
Base-Backbone interact. energy: -0.707
local terms energy: -532.986836
where:
bonds (distance) C4'-P energy: -96.266
bonds (distance) P-C4' energy: -89.313
flat angles C4'-P-C4' energy: -110.605
flat angles P-C4'-P energy: -79.493
tors. eta vs tors. theta energy: -157.310
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: 10
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1557.758313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.758313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.505355 (E_RNA)
where:
Base-Base interactions energy: -1064.162
where: short stacking energy: -453.943
Base-Backbone interact. energy: 2.774
local terms energy: -497.117321
where:
bonds (distance) C4'-P energy: -94.890
bonds (distance) P-C4' energy: -90.231
flat angles C4'-P-C4' energy: -110.313
flat angles P-C4'-P energy: -69.672
tors. eta vs tors. theta energy: -132.010
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: 4, replica: 9
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1537.223605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.787032 (E_RNA)
where:
Base-Base interactions energy: -1029.948
where: short stacking energy: -447.195
Base-Backbone interact. energy: -1.215
local terms energy: -507.624210
where:
bonds (distance) C4'-P energy: -90.657
bonds (distance) P-C4' energy: -105.715
flat angles C4'-P-C4' energy: -100.966
flat angles P-C4'-P energy: -73.115
tors. eta vs tors. theta energy: -137.171
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: 1
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1371.738192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.738192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.534135 (E_RNA)
where:
Base-Base interactions energy: -909.711
where: short stacking energy: -392.906
Base-Backbone interact. energy: -1.138
local terms energy: -461.685437
where:
bonds (distance) C4'-P energy: -95.095
bonds (distance) P-C4' energy: -96.012
flat angles C4'-P-C4' energy: -88.940
flat angles P-C4'-P energy: -69.504
tors. eta vs tors. theta energy: -112.134
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: 315
Temperature: 1.150000
Total energy: -1295.552687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.552687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.830099 (E_RNA)
where:
Base-Base interactions energy: -862.110
where: short stacking energy: -356.357
Base-Backbone interact. energy: 3.031
local terms energy: -437.751119
where:
bonds (distance) C4'-P energy: -79.189
bonds (distance) P-C4' energy: -89.934
flat angles C4'-P-C4' energy: -100.649
flat angles P-C4'-P energy: -63.117
tors. eta vs tors. theta energy: -104.862
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: 4
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -1255.366539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.366539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.797131 (E_RNA)
where:
Base-Base interactions energy: -826.843
where: short stacking energy: -354.169
Base-Backbone interact. energy: -1.493
local terms energy: -429.461565
where:
bonds (distance) C4'-P energy: -93.883
bonds (distance) P-C4' energy: -79.410
flat angles C4'-P-C4' energy: -94.253
flat angles P-C4'-P energy: -58.440
tors. eta vs tors. theta energy: -103.476
Dist. restrs. and SS energy: 2.431 (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: 6
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -1129.708472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.708472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.334279 (E_RNA)
where:
Base-Base interactions energy: -752.062
where: short stacking energy: -335.423
Base-Backbone interact. energy: -0.242
local terms energy: -379.030566
where:
bonds (distance) C4'-P energy: -68.368
bonds (distance) P-C4' energy: -95.570
flat angles C4'-P-C4' energy: -76.542
flat angles P-C4'-P energy: -53.468
tors. eta vs tors. theta energy: -85.082
Dist. restrs. and SS energy: 1.626 (S_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: 315
Temperature: 1.300000
Total energy: -1098.752760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.752760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.437842 (E_RNA)
where:
Base-Base interactions energy: -697.412
where: short stacking energy: -290.291
Base-Backbone interact. energy: -0.634
local terms energy: -401.391780
where:
bonds (distance) C4'-P energy: -78.771
bonds (distance) P-C4' energy: -94.151
flat angles C4'-P-C4' energy: -84.858
flat angles P-C4'-P energy: -61.675
tors. eta vs tors. theta energy: -81.937
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: 10, replica: 5
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -1060.017131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.017131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.826958 (E_RNA)
where:
Base-Base interactions energy: -675.546
where: short stacking energy: -285.955
Base-Backbone interact. energy: -0.584
local terms energy: -384.697174
where:
bonds (distance) C4'-P energy: -71.003
bonds (distance) P-C4' energy: -83.386
flat angles C4'-P-C4' energy: -79.565
flat angles P-C4'-P energy: -70.435
tors. eta vs tors. theta energy: -80.308
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: 1, replica: 3
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1744.158009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1744.158009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1745.473872 (E_RNA)
where:
Base-Base interactions energy: -1174.118
where: short stacking energy: -513.679
Base-Backbone interact. energy: -0.781
local terms energy: -570.575522
where:
bonds (distance) C4'-P energy: -103.152
bonds (distance) P-C4' energy: -99.093
flat angles C4'-P-C4' energy: -112.978
flat angles P-C4'-P energy: -85.385
tors. eta vs tors. theta energy: -169.967
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: 2, replica: 8
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1705.039708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.039708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.501985 (E_RNA)
where:
Base-Base interactions energy: -1150.220
where: short stacking energy: -523.238
Base-Backbone interact. energy: -0.908
local terms energy: -554.373497
where:
bonds (distance) C4'-P energy: -105.792
bonds (distance) P-C4' energy: -97.838
flat angles C4'-P-C4' energy: -113.165
flat angles P-C4'-P energy: -74.133
tors. eta vs tors. theta energy: -163.444
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: 10
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1563.334869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.334869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.935785 (E_RNA)
where:
Base-Base interactions energy: -1054.587
where: short stacking energy: -448.706
Base-Backbone interact. energy: -1.349
local terms energy: -507.999910
where:
bonds (distance) C4'-P energy: -96.663
bonds (distance) P-C4' energy: -96.985
flat angles C4'-P-C4' energy: -109.345
flat angles P-C4'-P energy: -71.365
tors. eta vs tors. theta energy: -133.642
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: 4, replica: 9
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1501.962533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.962533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.028865 (E_RNA)
where:
Base-Base interactions energy: -1007.395
where: short stacking energy: -434.063
Base-Backbone interact. energy: -1.124
local terms energy: -494.509801
where:
bonds (distance) C4'-P energy: -95.102
bonds (distance) P-C4' energy: -91.905
flat angles C4'-P-C4' energy: -99.098
flat angles P-C4'-P energy: -76.270
tors. eta vs tors. theta energy: -132.135
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: 1
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1383.872329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.872329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.591830 (E_RNA)
where:
Base-Base interactions energy: -938.594
where: short stacking energy: -406.667
Base-Backbone interact. energy: -0.830
local terms energy: -445.168054
where:
bonds (distance) C4'-P energy: -72.472
bonds (distance) P-C4' energy: -91.166
flat angles C4'-P-C4' energy: -90.970
flat angles P-C4'-P energy: -62.479
tors. eta vs tors. theta energy: -128.081
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: 316
Temperature: 1.150000
Total energy: -1263.268166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.268166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.756184 (E_RNA)
where:
Base-Base interactions energy: -829.156
where: short stacking energy: -370.999
Base-Backbone interact. energy: -2.003
local terms energy: -433.597749
where:
bonds (distance) C4'-P energy: -80.754
bonds (distance) P-C4' energy: -100.654
flat angles C4'-P-C4' energy: -91.236
flat angles P-C4'-P energy: -52.910
tors. eta vs tors. theta energy: -108.042
Dist. restrs. and SS energy: 1.488 (S_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: 316
Temperature: 1.200000
Total energy: -1206.855871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.855871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.334246 (E_RNA)
where:
Base-Base interactions energy: -786.106
where: short stacking energy: -335.635
Base-Backbone interact. energy: 0.914
local terms energy: -423.142441
where:
bonds (distance) C4'-P energy: -80.756
bonds (distance) P-C4' energy: -107.691
flat angles C4'-P-C4' energy: -76.373
flat angles P-C4'-P energy: -71.707
tors. eta vs tors. theta energy: -86.615
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: 8, replica: 6
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -1103.259238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.259238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.645787 (E_RNA)
where:
Base-Base interactions energy: -743.880
where: short stacking energy: -325.582
Base-Backbone interact. energy: -0.433
local terms energy: -360.332759
where:
bonds (distance) C4'-P energy: -86.410
bonds (distance) P-C4' energy: -82.283
flat angles C4'-P-C4' energy: -76.418
flat angles P-C4'-P energy: -38.347
tors. eta vs tors. theta energy: -76.875
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: 9, replica: 7
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -1117.920535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.920535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.253367 (E_RNA)
where:
Base-Base interactions energy: -749.624
where: short stacking energy: -332.552
Base-Backbone interact. energy: 0.976
local terms energy: -370.605026
where:
bonds (distance) C4'-P energy: -85.313
bonds (distance) P-C4' energy: -70.047
flat angles C4'-P-C4' energy: -67.516
flat angles P-C4'-P energy: -54.862
tors. eta vs tors. theta energy: -92.868
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: 5
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -1098.569927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.569927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.131913 (E_RNA)
where:
Base-Base interactions energy: -734.354
where: short stacking energy: -320.062
Base-Backbone interact. energy: 2.443
local terms energy: -368.220908
where:
bonds (distance) C4'-P energy: -74.589
bonds (distance) P-C4' energy: -66.952
flat angles C4'-P-C4' energy: -83.110
flat angles P-C4'-P energy: -50.690
tors. eta vs tors. theta energy: -92.880
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: 1, replica: 3
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1719.509285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.509285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.365072 (E_RNA)
where:
Base-Base interactions energy: -1170.253
where: short stacking energy: -508.605
Base-Backbone interact. energy: -1.207
local terms energy: -548.905719
where:
bonds (distance) C4'-P energy: -103.846
bonds (distance) P-C4' energy: -94.545
flat angles C4'-P-C4' energy: -109.059
flat angles P-C4'-P energy: -75.833
tors. eta vs tors. theta energy: -165.623
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: 2, replica: 8
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1677.675729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.675729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.785371 (E_RNA)
where:
Base-Base interactions energy: -1149.641
where: short stacking energy: -485.959
Base-Backbone interact. energy: 1.721
local terms energy: -531.865664
where:
bonds (distance) C4'-P energy: -95.716
bonds (distance) P-C4' energy: -96.760
flat angles C4'-P-C4' energy: -106.564
flat angles P-C4'-P energy: -76.811
tors. eta vs tors. theta energy: -156.015
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: 3, replica: 10
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1577.519405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.519405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.059750 (E_RNA)
where:
Base-Base interactions energy: -1082.466
where: short stacking energy: -450.228
Base-Backbone interact. energy: 4.601
local terms energy: -500.195092
where:
bonds (distance) C4'-P energy: -86.698
bonds (distance) P-C4' energy: -92.795
flat angles C4'-P-C4' energy: -110.422
flat angles P-C4'-P energy: -72.621
tors. eta vs tors. theta energy: -137.659
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: 4, replica: 9
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1489.813109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.813109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.830600 (E_RNA)
where:
Base-Base interactions energy: -1028.526
where: short stacking energy: -454.261
Base-Backbone interact. energy: -1.260
local terms energy: -461.044239
where:
bonds (distance) C4'-P energy: -83.845
bonds (distance) P-C4' energy: -84.186
flat angles C4'-P-C4' energy: -101.736
flat angles P-C4'-P energy: -68.669
tors. eta vs tors. theta energy: -122.607
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: 1
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1363.626446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.626446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.379277 (E_RNA)
where:
Base-Base interactions energy: -908.163
where: short stacking energy: -394.221
Base-Backbone interact. energy: -0.970
local terms energy: -455.246361
where:
bonds (distance) C4'-P energy: -84.354
bonds (distance) P-C4' energy: -99.648
flat angles C4'-P-C4' energy: -98.169
flat angles P-C4'-P energy: -56.216
tors. eta vs tors. theta energy: -116.859
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: 6, replica: 2
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -1271.380226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.380226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.155754 (E_RNA)
where:
Base-Base interactions energy: -827.751
where: short stacking energy: -368.968
Base-Backbone interact. energy: -1.809
local terms energy: -443.595731
where:
bonds (distance) C4'-P energy: -84.231
bonds (distance) P-C4' energy: -95.591
flat angles C4'-P-C4' energy: -94.579
flat angles P-C4'-P energy: -64.785
tors. eta vs tors. theta energy: -104.410
Dist. restrs. and SS energy: 1.776 (S_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: 317
Temperature: 1.200000
Total energy: -1218.625622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.625622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.158483 (E_RNA)
where:
Base-Base interactions energy: -834.531
where: short stacking energy: -350.933
Base-Backbone interact. energy: -0.206
local terms energy: -384.421418
where:
bonds (distance) C4'-P energy: -85.331
bonds (distance) P-C4' energy: -75.775
flat angles C4'-P-C4' energy: -76.837
flat angles P-C4'-P energy: -54.676
tors. eta vs tors. theta energy: -91.802
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: 8, replica: 6
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -1120.173538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.277678 (E_RNA)
where:
Base-Base interactions energy: -748.672
where: short stacking energy: -312.917
Base-Backbone interact. energy: -1.545
local terms energy: -371.061018
where:
bonds (distance) C4'-P energy: -71.331
bonds (distance) P-C4' energy: -77.762
flat angles C4'-P-C4' energy: -93.547
flat angles P-C4'-P energy: -52.751
tors. eta vs tors. theta energy: -75.671
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: 9, replica: 7
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -1113.722565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.722565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.626207 (E_RNA)
where:
Base-Base interactions energy: -746.543
where: short stacking energy: -334.089
Base-Backbone interact. energy: 1.834
local terms energy: -369.917067
where:
bonds (distance) C4'-P energy: -78.985
bonds (distance) P-C4' energy: -76.308
flat angles C4'-P-C4' energy: -83.855
flat angles P-C4'-P energy: -49.419
tors. eta vs tors. theta energy: -81.351
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: 10, replica: 5
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -1080.625712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.625712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.248373 (E_RNA)
where:
Base-Base interactions energy: -718.028
where: short stacking energy: -322.226
Base-Backbone interact. energy: -0.689
local terms energy: -363.531026
where:
bonds (distance) C4'-P energy: -74.688
bonds (distance) P-C4' energy: -86.582
flat angles C4'-P-C4' energy: -80.369
flat angles P-C4'-P energy: -47.351
tors. eta vs tors. theta energy: -74.542
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: 1, replica: 3
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1773.824192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.824192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1775.268425 (E_RNA)
where:
Base-Base interactions energy: -1215.191
where: short stacking energy: -520.974
Base-Backbone interact. energy: -3.538
local terms energy: -556.538724
where:
bonds (distance) C4'-P energy: -95.467
bonds (distance) P-C4' energy: -95.759
flat angles C4'-P-C4' energy: -111.671
flat angles P-C4'-P energy: -77.984
tors. eta vs tors. theta energy: -175.658
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: 2, replica: 8
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1690.292635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.292635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.659371 (E_RNA)
where:
Base-Base interactions energy: -1170.050
where: short stacking energy: -505.812
Base-Backbone interact. energy: -0.045
local terms energy: -521.564205
where:
bonds (distance) C4'-P energy: -95.493
bonds (distance) P-C4' energy: -95.015
flat angles C4'-P-C4' energy: -115.184
flat angles P-C4'-P energy: -63.753
tors. eta vs tors. theta energy: -152.119
Dist. restrs. and SS energy: 1.367 (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: 10
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1569.351383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.351383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.720489 (E_RNA)
where:
Base-Base interactions energy: -1057.919
where: short stacking energy: -466.339
Base-Backbone interact. energy: -1.376
local terms energy: -511.425473
where:
bonds (distance) C4'-P energy: -88.093
bonds (distance) P-C4' energy: -92.356
flat angles C4'-P-C4' energy: -109.865
flat angles P-C4'-P energy: -75.523
tors. eta vs tors. theta energy: -145.589
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: 4, replica: 9
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1496.034136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.034136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.999689 (E_RNA)
where:
Base-Base interactions energy: -1001.876
where: short stacking energy: -431.914
Base-Backbone interact. energy: 1.221
local terms energy: -496.344083
where:
bonds (distance) C4'-P energy: -93.764
bonds (distance) P-C4' energy: -93.953
flat angles C4'-P-C4' energy: -99.864
flat angles P-C4'-P energy: -82.666
tors. eta vs tors. theta energy: -126.098
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: 5, replica: 1
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1356.639238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.639238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.182641 (E_RNA)
where:
Base-Base interactions energy: -902.290
where: short stacking energy: -392.532
Base-Backbone interact. energy: -0.464
local terms energy: -454.429082
where:
bonds (distance) C4'-P energy: -82.816
bonds (distance) P-C4' energy: -90.986
flat angles C4'-P-C4' energy: -95.412
flat angles P-C4'-P energy: -68.932
tors. eta vs tors. theta energy: -116.283
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: 318
Temperature: 1.150000
Total energy: -1255.597584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.597584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.489560 (E_RNA)
where:
Base-Base interactions energy: -833.485
where: short stacking energy: -355.148
Base-Backbone interact. energy: -0.409
local terms energy: -422.595634
where:
bonds (distance) C4'-P energy: -90.672
bonds (distance) P-C4' energy: -84.675
flat angles C4'-P-C4' energy: -89.599
flat angles P-C4'-P energy: -57.106
tors. eta vs tors. theta energy: -100.543
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: 7, replica: 6
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -1154.324540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.988739 (E_RNA)
where:
Base-Base interactions energy: -755.221
where: short stacking energy: -336.783
Base-Backbone interact. energy: -0.670
local terms energy: -401.097403
where:
bonds (distance) C4'-P energy: -89.027
bonds (distance) P-C4' energy: -74.584
flat angles C4'-P-C4' energy: -92.206
flat angles P-C4'-P energy: -52.506
tors. eta vs tors. theta energy: -92.774
Dist. restrs. and SS energy: 2.664 (S_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: 318
Temperature: 1.250000
Total energy: -1188.973108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.973108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.633461 (E_RNA)
where:
Base-Base interactions energy: -781.248
where: short stacking energy: -337.222
Base-Backbone interact. energy: -1.793
local terms energy: -407.592836
where:
bonds (distance) C4'-P energy: -73.331
bonds (distance) P-C4' energy: -84.662
flat angles C4'-P-C4' energy: -91.239
flat angles P-C4'-P energy: -67.117
tors. eta vs tors. theta energy: -91.245
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: 9, replica: 5
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -1091.157098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.157098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.076391 (E_RNA)
where:
Base-Base interactions energy: -714.833
where: short stacking energy: -311.012
Base-Backbone interact. energy: -0.986
local terms energy: -376.257917
where:
bonds (distance) C4'-P energy: -78.537
bonds (distance) P-C4' energy: -78.111
flat angles C4'-P-C4' energy: -82.878
flat angles P-C4'-P energy: -54.257
tors. eta vs tors. theta energy: -82.475
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: 10, replica: 7
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -1071.619145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.619145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.527353 (E_RNA)
where:
Base-Base interactions energy: -701.191
where: short stacking energy: -294.732
Base-Backbone interact. energy: -0.445
local terms energy: -370.891107
where:
bonds (distance) C4'-P energy: -77.620
bonds (distance) P-C4' energy: -68.398
flat angles C4'-P-C4' energy: -84.260
flat angles P-C4'-P energy: -60.705
tors. eta vs tors. theta energy: -79.909
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: 1, replica: 3
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1752.893768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1752.893768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1753.373521 (E_RNA)
where:
Base-Base interactions energy: -1194.380
where: short stacking energy: -514.605
Base-Backbone interact. energy: -2.754
local terms energy: -556.239863
where:
bonds (distance) C4'-P energy: -104.196
bonds (distance) P-C4' energy: -90.481
flat angles C4'-P-C4' energy: -113.693
flat angles P-C4'-P energy: -72.097
tors. eta vs tors. theta energy: -175.773
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: 8
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1696.610763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.610763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.744924 (E_RNA)
where:
Base-Base interactions energy: -1182.758
where: short stacking energy: -487.942
Base-Backbone interact. energy: -1.310
local terms energy: -514.677513
where:
bonds (distance) C4'-P energy: -101.647
bonds (distance) P-C4' energy: -86.421
flat angles C4'-P-C4' energy: -102.565
flat angles P-C4'-P energy: -68.346
tors. eta vs tors. theta energy: -155.699
Dist. restrs. and SS energy: 2.134 (S_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: 319
Temperature: 1.000000
Total energy: -1548.779332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.779332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.760341 (E_RNA)
where:
Base-Base interactions energy: -1062.429
where: short stacking energy: -421.357
Base-Backbone interact. energy: 2.019
local terms energy: -489.350125
where:
bonds (distance) C4'-P energy: -92.303
bonds (distance) P-C4' energy: -80.952
flat angles C4'-P-C4' energy: -105.636
flat angles P-C4'-P energy: -75.611
tors. eta vs tors. theta energy: -134.848
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: 4, replica: 9
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1490.570747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.570747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.134023 (E_RNA)
where:
Base-Base interactions energy: -1020.955
where: short stacking energy: -440.409
Base-Backbone interact. energy: -0.919
local terms energy: -469.259202
where:
bonds (distance) C4'-P energy: -88.179
bonds (distance) P-C4' energy: -87.498
flat angles C4'-P-C4' energy: -103.785
flat angles P-C4'-P energy: -69.426
tors. eta vs tors. theta energy: -120.372
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: 1
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1370.838991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.838991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.886498 (E_RNA)
where:
Base-Base interactions energy: -894.597
where: short stacking energy: -403.654
Base-Backbone interact. energy: -0.564
local terms energy: -476.725461
where:
bonds (distance) C4'-P energy: -95.532
bonds (distance) P-C4' energy: -82.966
flat angles C4'-P-C4' energy: -104.697
flat angles P-C4'-P energy: -74.745
tors. eta vs tors. theta energy: -118.785
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: 6, replica: 2
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -1260.958977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.958977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.385050 (E_RNA)
where:
Base-Base interactions energy: -824.332
where: short stacking energy: -352.277
Base-Backbone interact. energy: 0.058
local terms energy: -438.111449
where:
bonds (distance) C4'-P energy: -79.610
bonds (distance) P-C4' energy: -89.353
flat angles C4'-P-C4' energy: -92.308
flat angles P-C4'-P energy: -75.106
tors. eta vs tors. theta energy: -101.736
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: 7, replica: 6
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -1181.784219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.784219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.630737 (E_RNA)
where:
Base-Base interactions energy: -778.612
where: short stacking energy: -357.024
Base-Backbone interact. energy: -0.560
local terms energy: -403.459487
where:
bonds (distance) C4'-P energy: -84.493
bonds (distance) P-C4' energy: -80.062
flat angles C4'-P-C4' energy: -90.571
flat angles P-C4'-P energy: -58.243
tors. eta vs tors. theta energy: -90.089
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: 4
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -1180.790146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.790146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.531207 (E_RNA)
where:
Base-Base interactions energy: -801.582
where: short stacking energy: -358.065
Base-Backbone interact. energy: 2.079
local terms energy: -382.027619
where:
bonds (distance) C4'-P energy: -88.254
bonds (distance) P-C4' energy: -78.265
flat angles C4'-P-C4' energy: -78.939
flat angles P-C4'-P energy: -48.365
tors. eta vs tors. theta energy: -88.204
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: 5
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -1106.933696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.933696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.510187 (E_RNA)
where:
Base-Base interactions energy: -707.165
where: short stacking energy: -314.030
Base-Backbone interact. energy: -2.057
local terms energy: -398.288341
where:
bonds (distance) C4'-P energy: -74.346
bonds (distance) P-C4' energy: -88.782
flat angles C4'-P-C4' energy: -89.395
flat angles P-C4'-P energy: -67.567
tors. eta vs tors. theta energy: -78.198
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: 10, replica: 7
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -1063.892173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.892173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.270602 (E_RNA)
where:
Base-Base interactions energy: -695.808
where: short stacking energy: -302.494
Base-Backbone interact. energy: -0.697
local terms energy: -369.765632
where:
bonds (distance) C4'-P energy: -77.330
bonds (distance) P-C4' energy: -72.364
flat angles C4'-P-C4' energy: -80.510
flat angles P-C4'-P energy: -52.804
tors. eta vs tors. theta energy: -86.757
Dist. restrs. and SS energy: 2.378 (S_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: 320
Temperature: 0.900000
Total energy: -1759.237372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.237372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.646776 (E_RNA)
where:
Base-Base interactions energy: -1204.911
where: short stacking energy: -527.270
Base-Backbone interact. energy: -2.553
local terms energy: -552.183206
where:
bonds (distance) C4'-P energy: -94.036
bonds (distance) P-C4' energy: -94.136
flat angles C4'-P-C4' energy: -112.121
flat angles P-C4'-P energy: -79.335
tors. eta vs tors. theta energy: -172.556
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: 2, replica: 8
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1703.680868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.680868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.256507 (E_RNA)
where:
Base-Base interactions energy: -1176.712
where: short stacking energy: -512.134
Base-Backbone interact. energy: -0.473
local terms energy: -527.071364
where:
bonds (distance) C4'-P energy: -100.010
bonds (distance) P-C4' energy: -91.054
flat angles C4'-P-C4' energy: -105.034
flat angles P-C4'-P energy: -79.136
tors. eta vs tors. theta energy: -151.837
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: 3, replica: 10
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1561.291683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.291683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.101243 (E_RNA)
where:
Base-Base interactions energy: -1068.507
where: short stacking energy: -447.619
Base-Backbone interact. energy: 0.391
local terms energy: -493.985673
where:
bonds (distance) C4'-P energy: -86.128
bonds (distance) P-C4' energy: -90.358
flat angles C4'-P-C4' energy: -108.376
flat angles P-C4'-P energy: -69.418
tors. eta vs tors. theta energy: -139.705
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: 4, replica: 9
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1491.361233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.361233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.868829 (E_RNA)
where:
Base-Base interactions energy: -1019.550
where: short stacking energy: -434.157
Base-Backbone interact. energy: -2.058
local terms energy: -471.261414
where:
bonds (distance) C4'-P energy: -96.556
bonds (distance) P-C4' energy: -83.954
flat angles C4'-P-C4' energy: -103.987
flat angles P-C4'-P energy: -59.559
tors. eta vs tors. theta energy: -127.205
Dist. restrs. and SS energy: 1.508 (S_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: 320
Temperature: 1.100000
Total energy: -1356.415315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.415315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.338660 (E_RNA)
where:
Base-Base interactions energy: -896.391
where: short stacking energy: -406.249
Base-Backbone interact. energy: 0.570
local terms energy: -461.518046
where:
bonds (distance) C4'-P energy: -83.284
bonds (distance) P-C4' energy: -90.561
flat angles C4'-P-C4' energy: -101.850
flat angles P-C4'-P energy: -64.415
tors. eta vs tors. theta energy: -121.407
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: 6, replica: 2
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -1303.414830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.414830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.186965 (E_RNA)
where:
Base-Base interactions energy: -841.199
where: short stacking energy: -367.995
Base-Backbone interact. energy: -1.041
local terms energy: -462.946633
where:
bonds (distance) C4'-P energy: -85.106
bonds (distance) P-C4' energy: -93.445
flat angles C4'-P-C4' energy: -109.152
flat angles P-C4'-P energy: -60.039
tors. eta vs tors. theta energy: -115.205
Dist. restrs. and SS energy: 1.772 (S_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: 320
Temperature: 1.200000
Total energy: -1250.740142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.740142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.618907 (E_RNA)
where:
Base-Base interactions energy: -854.059
where: short stacking energy: -349.434
Base-Backbone interact. energy: 3.743
local terms energy: -401.303623
where:
bonds (distance) C4'-P energy: -75.532
bonds (distance) P-C4' energy: -80.538
flat angles C4'-P-C4' energy: -82.446
flat angles P-C4'-P energy: -57.264
tors. eta vs tors. theta energy: -105.523
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: 6
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -1158.571014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.571014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.679572 (E_RNA)
where:
Base-Base interactions energy: -732.203
where: short stacking energy: -311.249
Base-Backbone interact. energy: 1.994
local terms energy: -429.470569
where:
bonds (distance) C4'-P energy: -91.862
bonds (distance) P-C4' energy: -97.422
flat angles C4'-P-C4' energy: -98.705
flat angles P-C4'-P energy: -61.366
tors. eta vs tors. theta energy: -80.116
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: 5
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -1104.817036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.817036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.675983 (E_RNA)
where:
Base-Base interactions energy: -726.163
where: short stacking energy: -300.511
Base-Backbone interact. energy: 0.872
local terms energy: -380.385349
where:
bonds (distance) C4'-P energy: -70.417
bonds (distance) P-C4' energy: -75.183
flat angles C4'-P-C4' energy: -92.363
flat angles P-C4'-P energy: -59.997
tors. eta vs tors. theta energy: -82.426
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: 10, replica: 7
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -1025.103049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.103049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.418619 (E_RNA)
where:
Base-Base interactions energy: -701.860
where: short stacking energy: -311.397
Base-Backbone interact. energy: -0.392
local terms energy: -327.166920
where:
bonds (distance) C4'-P energy: -67.075
bonds (distance) P-C4' energy: -74.478
flat angles C4'-P-C4' energy: -75.213
flat angles P-C4'-P energy: -41.107
tors. eta vs tors. theta energy: -69.295
Dist. restrs. and SS energy: 4.316 (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: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1778.350717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1778.350717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1778.887678 (E_RNA)
where:
Base-Base interactions energy: -1210.562
where: short stacking energy: -513.310
Base-Backbone interact. energy: -1.261
local terms energy: -567.064932
where:
bonds (distance) C4'-P energy: -91.951
bonds (distance) P-C4' energy: -115.159
flat angles C4'-P-C4' energy: -108.769
flat angles P-C4'-P energy: -83.085
tors. eta vs tors. theta energy: -168.100
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: 8
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1697.052880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.052880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.249343 (E_RNA)
where:
Base-Base interactions energy: -1178.104
where: short stacking energy: -522.609
Base-Backbone interact. energy: -1.408
local terms energy: -519.737276
where:
bonds (distance) C4'-P energy: -98.278
bonds (distance) P-C4' energy: -88.361
flat angles C4'-P-C4' energy: -107.213
flat angles P-C4'-P energy: -63.852
tors. eta vs tors. theta energy: -162.033
Dist. restrs. and SS energy: 2.196 (S_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: 321
Temperature: 1.000000
Total energy: -1609.934037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.934037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.663900 (E_RNA)
where:
Base-Base interactions energy: -1115.496
where: short stacking energy: -477.457
Base-Backbone interact. energy: -2.733
local terms energy: -492.434774
where:
bonds (distance) C4'-P energy: -87.444
bonds (distance) P-C4' energy: -97.399
flat angles C4'-P-C4' energy: -97.550
flat angles P-C4'-P energy: -73.018
tors. eta vs tors. theta energy: -137.023
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: 9
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1512.039893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.039893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.521069 (E_RNA)
where:
Base-Base interactions energy: -1030.100
where: short stacking energy: -433.758
Base-Backbone interact. energy: 0.121
local terms energy: -483.542371
where:
bonds (distance) C4'-P energy: -97.101
bonds (distance) P-C4' energy: -88.797
flat angles C4'-P-C4' energy: -96.096
flat angles P-C4'-P energy: -68.394
tors. eta vs tors. theta energy: -133.153
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: 1
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1352.863912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.863912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.385039 (E_RNA)
where:
Base-Base interactions energy: -893.952
where: short stacking energy: -400.788
Base-Backbone interact. energy: 0.396
local terms energy: -459.828807
where:
bonds (distance) C4'-P energy: -74.509
bonds (distance) P-C4' energy: -88.377
flat angles C4'-P-C4' energy: -97.916
flat angles P-C4'-P energy: -71.267
tors. eta vs tors. theta energy: -127.759
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: 6, replica: 2
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -1297.479542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.479542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.051787 (E_RNA)
where:
Base-Base interactions energy: -853.289
where: short stacking energy: -388.323
Base-Backbone interact. energy: -2.006
local terms energy: -443.756541
where:
bonds (distance) C4'-P energy: -75.393
bonds (distance) P-C4' energy: -92.938
flat angles C4'-P-C4' energy: -110.527
flat angles P-C4'-P energy: -53.206
tors. eta vs tors. theta energy: -111.693
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: 4
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -1220.746612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.746612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.041480 (E_RNA)
where:
Base-Base interactions energy: -797.888
where: short stacking energy: -339.164
Base-Backbone interact. energy: -0.876
local terms energy: -424.276637
where:
bonds (distance) C4'-P energy: -98.188
bonds (distance) P-C4' energy: -84.992
flat angles C4'-P-C4' energy: -96.532
flat angles P-C4'-P energy: -55.991
tors. eta vs tors. theta energy: -88.574
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: 8, replica: 5
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -1126.367033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.367033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.371805 (E_RNA)
where:
Base-Base interactions energy: -713.061
where: short stacking energy: -324.990
Base-Backbone interact. energy: -1.128
local terms energy: -418.183210
where:
bonds (distance) C4'-P energy: -85.510
bonds (distance) P-C4' energy: -92.326
flat angles C4'-P-C4' energy: -80.902
flat angles P-C4'-P energy: -59.922
tors. eta vs tors. theta energy: -99.523
Dist. restrs. and SS energy: 6.005 (S_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: -1080.059761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.059761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.250587 (E_RNA)
where:
Base-Base interactions energy: -736.182
where: short stacking energy: -311.495
Base-Backbone interact. energy: 2.809
local terms energy: -348.876755
where:
bonds (distance) C4'-P energy: -68.606
bonds (distance) P-C4' energy: -89.210
flat angles C4'-P-C4' energy: -73.645
flat angles P-C4'-P energy: -44.578
tors. eta vs tors. theta energy: -72.839
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: 7
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -980.577758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.577758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.995866 (E_RNA)
where:
Base-Base interactions energy: -631.181
where: short stacking energy: -257.903
Base-Backbone interact. energy: 0.630
local terms energy: -353.444448
where:
bonds (distance) C4'-P energy: -79.818
bonds (distance) P-C4' energy: -87.752
flat angles C4'-P-C4' energy: -68.343
flat angles P-C4'-P energy: -52.482
tors. eta vs tors. theta energy: -65.049
Dist. restrs. and SS energy: 3.418 (S_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: 322
Temperature: 0.900000
Total energy: -1743.666567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.666567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.571886 (E_RNA)
where:
Base-Base interactions energy: -1192.808
where: short stacking energy: -507.334
Base-Backbone interact. energy: -1.793
local terms energy: -549.971450
where:
bonds (distance) C4'-P energy: -102.524
bonds (distance) P-C4' energy: -91.472
flat angles C4'-P-C4' energy: -114.004
flat angles P-C4'-P energy: -80.046
tors. eta vs tors. theta energy: -161.925
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: 2, replica: 8
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1698.534268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.534268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.472405 (E_RNA)
where:
Base-Base interactions energy: -1179.097
where: short stacking energy: -506.389
Base-Backbone interact. energy: -2.743
local terms energy: -517.632377
where:
bonds (distance) C4'-P energy: -77.997
bonds (distance) P-C4' energy: -94.827
flat angles C4'-P-C4' energy: -110.722
flat angles P-C4'-P energy: -76.176
tors. eta vs tors. theta energy: -157.910
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: 3, replica: 10
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1588.552653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.552653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.611209 (E_RNA)
where:
Base-Base interactions energy: -1112.610
where: short stacking energy: -470.270
Base-Backbone interact. energy: -2.685
local terms energy: -474.316686
where:
bonds (distance) C4'-P energy: -76.171
bonds (distance) P-C4' energy: -74.988
flat angles C4'-P-C4' energy: -103.920
flat angles P-C4'-P energy: -73.520
tors. eta vs tors. theta energy: -145.718
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: 4, replica: 9
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1523.106033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.106033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.793995 (E_RNA)
where:
Base-Base interactions energy: -1027.442
where: short stacking energy: -449.272
Base-Backbone interact. energy: -0.043
local terms energy: -496.308376
where:
bonds (distance) C4'-P energy: -82.802
bonds (distance) P-C4' energy: -99.823
flat angles C4'-P-C4' energy: -106.823
flat angles P-C4'-P energy: -67.154
tors. eta vs tors. theta energy: -139.706
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: 5, replica: 2
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1383.230799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.230799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.110669 (E_RNA)
where:
Base-Base interactions energy: -946.218
where: short stacking energy: -422.048
Base-Backbone interact. energy: -1.375
local terms energy: -436.517828
where:
bonds (distance) C4'-P energy: -63.919
bonds (distance) P-C4' energy: -79.984
flat angles C4'-P-C4' energy: -103.563
flat angles P-C4'-P energy: -62.479
tors. eta vs tors. theta energy: -126.573
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: 6, replica: 1
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -1324.297435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.297435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.025856 (E_RNA)
where:
Base-Base interactions energy: -890.873
where: short stacking energy: -374.052
Base-Backbone interact. energy: -0.624
local terms energy: -434.529175
where:
bonds (distance) C4'-P energy: -84.735
bonds (distance) P-C4' energy: -82.981
flat angles C4'-P-C4' energy: -98.119
flat angles P-C4'-P energy: -63.312
tors. eta vs tors. theta energy: -105.382
Dist. restrs. and SS energy: 1.728 (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: 4
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -1238.252614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.252614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.500040 (E_RNA)
where:
Base-Base interactions energy: -806.997
where: short stacking energy: -350.736
Base-Backbone interact. energy: -1.789
local terms energy: -431.713837
where:
bonds (distance) C4'-P energy: -73.747
bonds (distance) P-C4' energy: -97.565
flat angles C4'-P-C4' energy: -104.056
flat angles P-C4'-P energy: -61.131
tors. eta vs tors. theta energy: -95.215
Dist. restrs. and SS energy: 2.247 (S_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: 322
Temperature: 1.250000
Total energy: -1126.956896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.956896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.021006 (E_RNA)
where:
Base-Base interactions energy: -737.131
where: short stacking energy: -312.639
Base-Backbone interact. energy: -0.936
local terms energy: -389.954714
where:
bonds (distance) C4'-P energy: -65.842
bonds (distance) P-C4' energy: -90.100
flat angles C4'-P-C4' energy: -93.963
flat angles P-C4'-P energy: -54.185
tors. eta vs tors. theta energy: -85.866
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: 9, replica: 6
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -1097.894124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.894124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.004795 (E_RNA)
where:
Base-Base interactions energy: -718.529
where: short stacking energy: -295.042
Base-Backbone interact. energy: -1.921
local terms energy: -378.554219
where:
bonds (distance) C4'-P energy: -78.251
bonds (distance) P-C4' energy: -85.247
flat angles C4'-P-C4' energy: -85.173
flat angles P-C4'-P energy: -49.117
tors. eta vs tors. theta energy: -80.767
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: 10, replica: 7
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -1006.349616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.349616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.976212 (E_RNA)
where:
Base-Base interactions energy: -656.477
where: short stacking energy: -268.872
Base-Backbone interact. energy: 1.620
local terms energy: -353.118639
where:
bonds (distance) C4'-P energy: -84.526
bonds (distance) P-C4' energy: -76.117
flat angles C4'-P-C4' energy: -90.343
flat angles P-C4'-P energy: -39.885
tors. eta vs tors. theta energy: -62.248
Dist. restrs. and SS energy: 1.627 (S_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: 323
Temperature: 0.900000
Total energy: -1757.536760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.536760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1758.924369 (E_RNA)
where:
Base-Base interactions energy: -1217.995
where: short stacking energy: -529.189
Base-Backbone interact. energy: -2.011
local terms energy: -538.918336
where:
bonds (distance) C4'-P energy: -93.807
bonds (distance) P-C4' energy: -94.665
flat angles C4'-P-C4' energy: -115.501
flat angles P-C4'-P energy: -73.090
tors. eta vs tors. theta energy: -161.855
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: 2, replica: 8
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1711.312273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.312273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.973321 (E_RNA)
where:
Base-Base interactions energy: -1196.972
where: short stacking energy: -522.220
Base-Backbone interact. energy: -2.020
local terms energy: -513.980745
where:
bonds (distance) C4'-P energy: -89.775
bonds (distance) P-C4' energy: -90.307
flat angles C4'-P-C4' energy: -106.209
flat angles P-C4'-P energy: -63.681
tors. eta vs tors. theta energy: -164.008
Dist. restrs. and SS energy: 1.661 (S_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: 323
Temperature: 1.000000
Total energy: -1591.926543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.926543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.686585 (E_RNA)
where:
Base-Base interactions energy: -1103.690
where: short stacking energy: -455.136
Base-Backbone interact. energy: 1.427
local terms energy: -490.422842
where:
bonds (distance) C4'-P energy: -90.483
bonds (distance) P-C4' energy: -87.621
flat angles C4'-P-C4' energy: -114.761
flat angles P-C4'-P energy: -67.883
tors. eta vs tors. theta energy: -129.674
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: 4, replica: 9
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1484.579028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.579028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.333364 (E_RNA)
where:
Base-Base interactions energy: -1006.870
where: short stacking energy: -435.826
Base-Backbone interact. energy: -1.439
local terms energy: -478.023583
where:
bonds (distance) C4'-P energy: -83.689
bonds (distance) P-C4' energy: -94.263
flat angles C4'-P-C4' energy: -102.535
flat angles P-C4'-P energy: -66.092
tors. eta vs tors. theta energy: -131.444
Dist. restrs. and SS energy: 1.754 (S_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: 323
Temperature: 1.100000
Total energy: -1399.337386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.337386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.070748 (E_RNA)
where:
Base-Base interactions energy: -921.430
where: short stacking energy: -426.530
Base-Backbone interact. energy: -1.181
local terms energy: -478.459612
where:
bonds (distance) C4'-P energy: -88.644
bonds (distance) P-C4' energy: -100.539
flat angles C4'-P-C4' energy: -99.556
flat angles P-C4'-P energy: -69.949
tors. eta vs tors. theta energy: -119.772
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: 1
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -1281.653951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.653951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.135772 (E_RNA)
where:
Base-Base interactions energy: -843.003
where: short stacking energy: -358.071
Base-Backbone interact. energy: -0.016
local terms energy: -439.117201
where:
bonds (distance) C4'-P energy: -83.785
bonds (distance) P-C4' energy: -92.055
flat angles C4'-P-C4' energy: -92.145
flat angles P-C4'-P energy: -61.950
tors. eta vs tors. theta energy: -109.182
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: 4
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -1271.763610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.763610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.308755 (E_RNA)
where:
Base-Base interactions energy: -846.662
where: short stacking energy: -338.500
Base-Backbone interact. energy: 4.546
local terms energy: -431.192398
where:
bonds (distance) C4'-P energy: -93.718
bonds (distance) P-C4' energy: -76.284
flat angles C4'-P-C4' energy: -92.419
flat angles P-C4'-P energy: -71.987
tors. eta vs tors. theta energy: -96.784
Dist. restrs. and SS energy: 1.545 (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: 5
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -1125.128222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.128222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.141729 (E_RNA)
where:
Base-Base interactions energy: -722.071
where: short stacking energy: -339.469
Base-Backbone interact. energy: 0.470
local terms energy: -406.540973
where:
bonds (distance) C4'-P energy: -64.538
bonds (distance) P-C4' energy: -88.926
flat angles C4'-P-C4' energy: -94.331
flat angles P-C4'-P energy: -72.430
tors. eta vs tors. theta energy: -86.316
Dist. restrs. and SS energy: 3.014 (S_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: 323
Temperature: 1.300000
Total energy: -1060.065069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.065069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.942654 (E_RNA)
where:
Base-Base interactions energy: -703.438
where: short stacking energy: -300.682
Base-Backbone interact. energy: -1.112
local terms energy: -356.391982
where:
bonds (distance) C4'-P energy: -71.678
bonds (distance) P-C4' energy: -82.597
flat angles C4'-P-C4' energy: -89.741
flat angles P-C4'-P energy: -37.172
tors. eta vs tors. theta energy: -75.204
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: 10, replica: 7
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -1004.189629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.189629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.271275 (E_RNA)
where:
Base-Base interactions energy: -646.094
where: short stacking energy: -272.596
Base-Backbone interact. energy: -1.293
local terms energy: -360.884520
where:
bonds (distance) C4'-P energy: -75.612
bonds (distance) P-C4' energy: -80.592
flat angles C4'-P-C4' energy: -90.773
flat angles P-C4'-P energy: -53.935
tors. eta vs tors. theta energy: -59.972
Dist. restrs. and SS energy: 4.082 (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: 8
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1749.409618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.409618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.881968 (E_RNA)
where:
Base-Base interactions energy: -1204.848
where: short stacking energy: -542.248
Base-Backbone interact. energy: -0.435
local terms energy: -544.599428
where:
bonds (distance) C4'-P energy: -100.083
bonds (distance) P-C4' energy: -100.665
flat angles C4'-P-C4' energy: -106.658
flat angles P-C4'-P energy: -69.624
tors. eta vs tors. theta energy: -167.569
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: 2, replica: 3
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1734.624062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.624062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.190590 (E_RNA)
where:
Base-Base interactions energy: -1168.060
where: short stacking energy: -501.986
Base-Backbone interact. energy: -3.400
local terms energy: -563.730536
where:
bonds (distance) C4'-P energy: -104.689
bonds (distance) P-C4' energy: -91.460
flat angles C4'-P-C4' energy: -117.945
flat angles P-C4'-P energy: -79.740
tors. eta vs tors. theta energy: -169.897
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: 10
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1570.809334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.809334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.073777 (E_RNA)
where:
Base-Base interactions energy: -1078.877
where: short stacking energy: -463.304
Base-Backbone interact. energy: 1.726
local terms energy: -494.923023
where:
bonds (distance) C4'-P energy: -79.086
bonds (distance) P-C4' energy: -92.869
flat angles C4'-P-C4' energy: -105.877
flat angles P-C4'-P energy: -74.199
tors. eta vs tors. theta energy: -142.892
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: 4, replica: 9
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1488.593384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.593384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.899430 (E_RNA)
where:
Base-Base interactions energy: -1005.319
where: short stacking energy: -419.742
Base-Backbone interact. energy: 0.401
local terms energy: -484.980733
where:
bonds (distance) C4'-P energy: -89.993
bonds (distance) P-C4' energy: -97.070
flat angles C4'-P-C4' energy: -108.247
flat angles P-C4'-P energy: -65.244
tors. eta vs tors. theta energy: -124.427
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: 2
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1355.373159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.373159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.148058 (E_RNA)
where:
Base-Base interactions energy: -917.113
where: short stacking energy: -390.642
Base-Backbone interact. energy: -0.258
local terms energy: -438.776935
where:
bonds (distance) C4'-P energy: -78.712
bonds (distance) P-C4' energy: -87.641
flat angles C4'-P-C4' energy: -98.197
flat angles P-C4'-P energy: -57.789
tors. eta vs tors. theta energy: -116.437
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: 324
Temperature: 1.150000
Total energy: -1304.742055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.742055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.578329 (E_RNA)
where:
Base-Base interactions energy: -863.152
where: short stacking energy: -372.962
Base-Backbone interact. energy: 0.275
local terms energy: -443.701685
where:
bonds (distance) C4'-P energy: -81.192
bonds (distance) P-C4' energy: -96.867
flat angles C4'-P-C4' energy: -104.943
flat angles P-C4'-P energy: -56.969
tors. eta vs tors. theta energy: -103.730
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: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -1252.882099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.882099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.599990 (E_RNA)
where:
Base-Base interactions energy: -836.513
where: short stacking energy: -359.108
Base-Backbone interact. energy: -2.841
local terms energy: -415.246364
where:
bonds (distance) C4'-P energy: -74.823
bonds (distance) P-C4' energy: -87.054
flat angles C4'-P-C4' energy: -83.780
flat angles P-C4'-P energy: -72.332
tors. eta vs tors. theta energy: -97.257
Dist. restrs. and SS energy: 1.718 (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: 324
Temperature: 1.250000
Total energy: -1147.452488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.452488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.523245 (E_RNA)
where:
Base-Base interactions energy: -757.265
where: short stacking energy: -338.944
Base-Backbone interact. energy: -0.748
local terms energy: -391.510272
where:
bonds (distance) C4'-P energy: -85.958
bonds (distance) P-C4' energy: -70.166
flat angles C4'-P-C4' energy: -86.726
flat angles P-C4'-P energy: -61.257
tors. eta vs tors. theta energy: -87.403
Dist. restrs. and SS energy: 2.071 (S_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: -1096.649892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.649892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.360310 (E_RNA)
where:
Base-Base interactions energy: -699.659
where: short stacking energy: -314.804
Base-Backbone interact. energy: -0.185
local terms energy: -399.515998
where:
bonds (distance) C4'-P energy: -75.249
bonds (distance) P-C4' energy: -95.791
flat angles C4'-P-C4' energy: -91.856
flat angles P-C4'-P energy: -39.490
tors. eta vs tors. theta energy: -97.130
Dist. restrs. and SS energy: 2.710 (S_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: 324
Temperature: 1.350000
Total energy: -1040.330000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.330000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.881936 (E_RNA)
where:
Base-Base interactions energy: -696.086
where: short stacking energy: -315.707
Base-Backbone interact. energy: -1.908
local terms energy: -343.887868
where:
bonds (distance) C4'-P energy: -72.990
bonds (distance) P-C4' energy: -72.490
flat angles C4'-P-C4' energy: -82.205
flat angles P-C4'-P energy: -44.525
tors. eta vs tors. theta energy: -71.678
Dist. restrs. and SS energy: 1.552 (S_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: 325
Temperature: 0.900000
Total energy: -1713.428878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1715.711103 (E_RNA)
where:
Base-Base interactions energy: -1191.713
where: short stacking energy: -527.623
Base-Backbone interact. energy: -1.190
local terms energy: -522.808349
where:
bonds (distance) C4'-P energy: -86.291
bonds (distance) P-C4' energy: -84.858
flat angles C4'-P-C4' energy: -110.545
flat angles P-C4'-P energy: -76.224
tors. eta vs tors. theta energy: -164.890
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: 2, replica: 3
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1711.277134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.277134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.291255 (E_RNA)
where:
Base-Base interactions energy: -1176.160
where: short stacking energy: -500.510
Base-Backbone interact. energy: -0.650
local terms energy: -535.480848
where:
bonds (distance) C4'-P energy: -95.955
bonds (distance) P-C4' energy: -94.375
flat angles C4'-P-C4' energy: -103.850
flat angles P-C4'-P energy: -70.802
tors. eta vs tors. theta energy: -170.499
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: 3, replica: 10
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1618.158973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.158973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.594588 (E_RNA)
where:
Base-Base interactions energy: -1096.269
where: short stacking energy: -468.714
Base-Backbone interact. energy: -1.550
local terms energy: -521.775229
where:
bonds (distance) C4'-P energy: -94.068
bonds (distance) P-C4' energy: -107.654
flat angles C4'-P-C4' energy: -105.694
flat angles P-C4'-P energy: -63.798
tors. eta vs tors. theta energy: -150.562
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: 4, replica: 9
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1491.437614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.437614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.293971 (E_RNA)
where:
Base-Base interactions energy: -1022.710
where: short stacking energy: -450.412
Base-Backbone interact. energy: -1.041
local terms energy: -468.543291
where:
bonds (distance) C4'-P energy: -77.191
bonds (distance) P-C4' energy: -87.265
flat angles C4'-P-C4' energy: -106.861
flat angles P-C4'-P energy: -63.565
tors. eta vs tors. theta energy: -133.660
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: 5, replica: 2
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1381.300040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.300040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.455932 (E_RNA)
where:
Base-Base interactions energy: -932.210
where: short stacking energy: -412.580
Base-Backbone interact. energy: -0.092
local terms energy: -451.153446
where:
bonds (distance) C4'-P energy: -82.964
bonds (distance) P-C4' energy: -79.120
flat angles C4'-P-C4' energy: -97.850
flat angles P-C4'-P energy: -67.122
tors. eta vs tors. theta energy: -124.098
Dist. restrs. and SS energy: 2.156 (S_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: 325
Temperature: 1.150000
Total energy: -1300.842375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.842375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.730167 (E_RNA)
where:
Base-Base interactions energy: -848.885
where: short stacking energy: -356.698
Base-Backbone interact. energy: 2.350
local terms energy: -455.195619
where:
bonds (distance) C4'-P energy: -82.984
bonds (distance) P-C4' energy: -92.110
flat angles C4'-P-C4' energy: -101.407
flat angles P-C4'-P energy: -70.696
tors. eta vs tors. theta energy: -107.998
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: 7, replica: 4
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -1244.685845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.685845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.702425 (E_RNA)
where:
Base-Base interactions energy: -829.979
where: short stacking energy: -350.446
Base-Backbone interact. energy: -0.689
local terms energy: -416.034649
where:
bonds (distance) C4'-P energy: -67.814
bonds (distance) P-C4' energy: -82.966
flat angles C4'-P-C4' energy: -105.860
flat angles P-C4'-P energy: -55.541
tors. eta vs tors. theta energy: -103.854
Dist. restrs. and SS energy: 2.017 (S_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: 325
Temperature: 1.250000
Total energy: -1178.663538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.663538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.153566 (E_RNA)
where:
Base-Base interactions energy: -776.366
where: short stacking energy: -335.995
Base-Backbone interact. energy: -0.671
local terms energy: -403.116337
where:
bonds (distance) C4'-P energy: -74.835
bonds (distance) P-C4' energy: -90.770
flat angles C4'-P-C4' energy: -89.583
flat angles P-C4'-P energy: -54.789
tors. eta vs tors. theta energy: -93.140
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: 9, replica: 5
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -1122.787098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.787098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.368628 (E_RNA)
where:
Base-Base interactions energy: -745.872
where: short stacking energy: -324.825
Base-Backbone interact. energy: 0.685
local terms energy: -379.182005
where:
bonds (distance) C4'-P energy: -72.639
bonds (distance) P-C4' energy: -68.681
flat angles C4'-P-C4' energy: -91.502
flat angles P-C4'-P energy: -50.121
tors. eta vs tors. theta energy: -96.238
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: 10, replica: 7
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -1004.832762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.832762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.373249 (E_RNA)
where:
Base-Base interactions energy: -646.552
where: short stacking energy: -266.079
Base-Backbone interact. energy: 1.305
local terms energy: -361.125622
where:
bonds (distance) C4'-P energy: -81.104
bonds (distance) P-C4' energy: -91.927
flat angles C4'-P-C4' energy: -78.308
flat angles P-C4'-P energy: -35.339
tors. eta vs tors. theta energy: -74.447
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: 1, replica: 3
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1761.432299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.432299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1762.443704 (E_RNA)
where:
Base-Base interactions energy: -1202.264
where: short stacking energy: -524.403
Base-Backbone interact. energy: -0.009
local terms energy: -560.170340
where:
bonds (distance) C4'-P energy: -93.933
bonds (distance) P-C4' energy: -105.503
flat angles C4'-P-C4' energy: -113.547
flat angles P-C4'-P energy: -75.745
tors. eta vs tors. theta energy: -171.443
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: 2, replica: 8
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1672.999109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.999109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.179009 (E_RNA)
where:
Base-Base interactions energy: -1146.731
where: short stacking energy: -502.696
Base-Backbone interact. energy: -0.426
local terms energy: -527.021551
where:
bonds (distance) C4'-P energy: -94.447
bonds (distance) P-C4' energy: -92.016
flat angles C4'-P-C4' energy: -106.952
flat angles P-C4'-P energy: -71.699
tors. eta vs tors. theta energy: -161.908
Dist. restrs. and SS energy: 1.180 (S_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: 326
Temperature: 1.000000
Total energy: -1593.784936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.784936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.337039 (E_RNA)
where:
Base-Base interactions energy: -1108.701
where: short stacking energy: -496.303
Base-Backbone interact. energy: 0.231
local terms energy: -485.867864
where:
bonds (distance) C4'-P energy: -85.498
bonds (distance) P-C4' energy: -96.543
flat angles C4'-P-C4' energy: -104.423
flat angles P-C4'-P energy: -60.681
tors. eta vs tors. theta energy: -138.722
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: 9
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1539.972049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.972049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.158670 (E_RNA)
where:
Base-Base interactions energy: -1053.811
where: short stacking energy: -435.213
Base-Backbone interact. energy: -1.981
local terms energy: -485.366910
where:
bonds (distance) C4'-P energy: -97.351
bonds (distance) P-C4' energy: -84.213
flat angles C4'-P-C4' energy: -91.017
flat angles P-C4'-P energy: -67.143
tors. eta vs tors. theta energy: -145.643
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: 5, replica: 1
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1380.473525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.473525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.439784 (E_RNA)
where:
Base-Base interactions energy: -920.474
where: short stacking energy: -410.568
Base-Backbone interact. energy: -1.755
local terms energy: -459.210054
where:
bonds (distance) C4'-P energy: -76.433
bonds (distance) P-C4' energy: -89.704
flat angles C4'-P-C4' energy: -104.145
flat angles P-C4'-P energy: -66.697
tors. eta vs tors. theta energy: -122.230
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: 326
Temperature: 1.150000
Total energy: -1302.549345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.549345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.232463 (E_RNA)
where:
Base-Base interactions energy: -851.508
where: short stacking energy: -364.415
Base-Backbone interact. energy: -0.578
local terms energy: -451.145812
where:
bonds (distance) C4'-P energy: -97.040
bonds (distance) P-C4' energy: -90.016
flat angles C4'-P-C4' energy: -86.123
flat angles P-C4'-P energy: -65.441
tors. eta vs tors. theta energy: -112.526
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: 4
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -1231.715583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.715583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.891329 (E_RNA)
where:
Base-Base interactions energy: -825.373
where: short stacking energy: -353.682
Base-Backbone interact. energy: -3.258
local terms energy: -406.260578
where:
bonds (distance) C4'-P energy: -79.498
bonds (distance) P-C4' energy: -80.983
flat angles C4'-P-C4' energy: -92.154
flat angles P-C4'-P energy: -63.735
tors. eta vs tors. theta energy: -89.890
Dist. restrs. and SS energy: 3.176 (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: 6
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -1162.669949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.669949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.600769 (E_RNA)
where:
Base-Base interactions energy: -769.248
where: short stacking energy: -328.706
Base-Backbone interact. energy: 3.716
local terms energy: -399.068377
where:
bonds (distance) C4'-P energy: -78.136
bonds (distance) P-C4' energy: -84.256
flat angles C4'-P-C4' energy: -83.912
flat angles P-C4'-P energy: -65.451
tors. eta vs tors. theta energy: -87.313
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -1098.456819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.456819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.491196 (E_RNA)
where:
Base-Base interactions energy: -727.238
where: short stacking energy: -301.560
Base-Backbone interact. energy: -0.289
local terms energy: -372.964329
where:
bonds (distance) C4'-P energy: -66.903
bonds (distance) P-C4' energy: -88.862
flat angles C4'-P-C4' energy: -82.393
flat angles P-C4'-P energy: -49.038
tors. eta vs tors. theta energy: -85.768
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: 10, replica: 7
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -969.512950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.512950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.708731 (E_RNA)
where:
Base-Base interactions energy: -630.679
where: short stacking energy: -255.727
Base-Backbone interact. energy: -0.318
local terms energy: -339.712317
where:
bonds (distance) C4'-P energy: -75.191
bonds (distance) P-C4' energy: -91.141
flat angles C4'-P-C4' energy: -64.993
flat angles P-C4'-P energy: -47.232
tors. eta vs tors. theta energy: -61.155
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: 1, replica: 3
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1762.734804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.734804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.884531 (E_RNA)
where:
Base-Base interactions energy: -1212.972
where: short stacking energy: -523.914
Base-Backbone interact. energy: -1.586
local terms energy: -549.327319
where:
bonds (distance) C4'-P energy: -96.502
bonds (distance) P-C4' energy: -97.733
flat angles C4'-P-C4' energy: -111.989
flat angles P-C4'-P energy: -71.495
tors. eta vs tors. theta energy: -171.608
Dist. restrs. and SS energy: 1.150 (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: 8
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1674.535299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.535299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.937586 (E_RNA)
where:
Base-Base interactions energy: -1154.923
where: short stacking energy: -505.045
Base-Backbone interact. energy: -1.577
local terms energy: -519.438160
where:
bonds (distance) C4'-P energy: -87.098
bonds (distance) P-C4' energy: -100.233
flat angles C4'-P-C4' energy: -107.228
flat angles P-C4'-P energy: -69.859
tors. eta vs tors. theta energy: -155.020
Dist. restrs. and SS energy: 1.402 (S_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: 327
Temperature: 1.000000
Total energy: -1583.376745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.376745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.555391 (E_RNA)
where:
Base-Base interactions energy: -1081.079
where: short stacking energy: -484.101
Base-Backbone interact. energy: 0.117
local terms energy: -503.592646
where:
bonds (distance) C4'-P energy: -82.201
bonds (distance) P-C4' energy: -100.543
flat angles C4'-P-C4' energy: -106.292
flat angles P-C4'-P energy: -67.265
tors. eta vs tors. theta energy: -147.292
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: 4, replica: 9
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1492.413431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.413431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.087474 (E_RNA)
where:
Base-Base interactions energy: -1032.225
where: short stacking energy: -443.154
Base-Backbone interact. energy: -1.161
local terms energy: -459.702115
where:
bonds (distance) C4'-P energy: -77.199
bonds (distance) P-C4' energy: -83.584
flat angles C4'-P-C4' energy: -95.321
flat angles P-C4'-P energy: -65.038
tors. eta vs tors. theta energy: -138.560
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: 5, replica: 1
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1343.745048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.745048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.311384 (E_RNA)
where:
Base-Base interactions energy: -909.634
where: short stacking energy: -376.017
Base-Backbone interact. energy: -3.466
local terms energy: -432.212233
where:
bonds (distance) C4'-P energy: -90.021
bonds (distance) P-C4' energy: -86.669
flat angles C4'-P-C4' energy: -95.989
flat angles P-C4'-P energy: -55.879
tors. eta vs tors. theta energy: -103.654
Dist. restrs. and SS energy: 1.566 (S_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: -1299.587006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.587006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.210027 (E_RNA)
where:
Base-Base interactions energy: -869.457
where: short stacking energy: -401.897
Base-Backbone interact. energy: 1.560
local terms energy: -432.313068
where:
bonds (distance) C4'-P energy: -75.356
bonds (distance) P-C4' energy: -76.386
flat angles C4'-P-C4' energy: -101.294
flat angles P-C4'-P energy: -68.075
tors. eta vs tors. theta energy: -111.202
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: 7, replica: 4
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -1279.793312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.793312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.576442 (E_RNA)
where:
Base-Base interactions energy: -864.505
where: short stacking energy: -377.410
Base-Backbone interact. energy: -1.136
local terms energy: -414.935433
where:
bonds (distance) C4'-P energy: -77.932
bonds (distance) P-C4' energy: -84.141
flat angles C4'-P-C4' energy: -94.357
flat angles P-C4'-P energy: -51.442
tors. eta vs tors. theta energy: -107.064
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: 6
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -1167.279912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.279912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.446163 (E_RNA)
where:
Base-Base interactions energy: -783.864
where: short stacking energy: -332.737
Base-Backbone interact. energy: -1.520
local terms energy: -384.062451
where:
bonds (distance) C4'-P energy: -85.938
bonds (distance) P-C4' energy: -82.059
flat angles C4'-P-C4' energy: -79.020
flat angles P-C4'-P energy: -54.547
tors. eta vs tors. theta energy: -82.499
Dist. restrs. and SS energy: 2.166 (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: 5
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -1106.041448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.041448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.793265 (E_RNA)
where:
Base-Base interactions energy: -737.502
where: short stacking energy: -317.001
Base-Backbone interact. energy: 3.468
local terms energy: -372.759353
where:
bonds (distance) C4'-P energy: -75.116
bonds (distance) P-C4' energy: -74.100
flat angles C4'-P-C4' energy: -91.307
flat angles P-C4'-P energy: -47.203
tors. eta vs tors. theta energy: -85.033
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: 10, replica: 7
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -993.816156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.816156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.638586 (E_RNA)
where:
Base-Base interactions energy: -650.767
where: short stacking energy: -283.685
Base-Backbone interact. energy: -0.961
local terms energy: -343.909979
where:
bonds (distance) C4'-P energy: -73.632
bonds (distance) P-C4' energy: -78.140
flat angles C4'-P-C4' energy: -88.805
flat angles P-C4'-P energy: -41.380
tors. eta vs tors. theta energy: -61.953
Dist. restrs. and SS energy: 1.822 (S_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: 328
Temperature: 0.900000
Total energy: -1766.441743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1766.441743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1766.760988 (E_RNA)
where:
Base-Base interactions energy: -1203.720
where: short stacking energy: -530.622
Base-Backbone interact. energy: -1.653
local terms energy: -561.388728
where:
bonds (distance) C4'-P energy: -97.944
bonds (distance) P-C4' energy: -102.081
flat angles C4'-P-C4' energy: -117.453
flat angles P-C4'-P energy: -72.722
tors. eta vs tors. theta energy: -171.189
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: 2, replica: 8
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1669.932540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.932540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.082151 (E_RNA)
where:
Base-Base interactions energy: -1153.565
where: short stacking energy: -498.231
Base-Backbone interact. energy: -0.227
local terms energy: -518.290488
where:
bonds (distance) C4'-P energy: -90.997
bonds (distance) P-C4' energy: -94.042
flat angles C4'-P-C4' energy: -111.591
flat angles P-C4'-P energy: -63.811
tors. eta vs tors. theta energy: -157.851
Dist. restrs. and SS energy: 2.150 (S_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: 328
Temperature: 1.000000
Total energy: -1607.607317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.607317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.833849 (E_RNA)
where:
Base-Base interactions energy: -1097.421
where: short stacking energy: -454.822
Base-Backbone interact. energy: 0.949
local terms energy: -512.361522
where:
bonds (distance) C4'-P energy: -86.166
bonds (distance) P-C4' energy: -98.754
flat angles C4'-P-C4' energy: -106.166
flat angles P-C4'-P energy: -76.194
tors. eta vs tors. theta energy: -145.082
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: 4, replica: 9
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1437.188367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.188367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.466126 (E_RNA)
where:
Base-Base interactions energy: -965.086
where: short stacking energy: -441.866
Base-Backbone interact. energy: -0.999
local terms energy: -472.381195
where:
bonds (distance) C4'-P energy: -76.433
bonds (distance) P-C4' energy: -95.390
flat angles C4'-P-C4' energy: -104.181
flat angles P-C4'-P energy: -59.676
tors. eta vs tors. theta energy: -136.701
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: 1
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1358.426785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.426785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.948387 (E_RNA)
where:
Base-Base interactions energy: -905.133
where: short stacking energy: -397.094
Base-Backbone interact. energy: -1.176
local terms energy: -452.639839
where:
bonds (distance) C4'-P energy: -78.695
bonds (distance) P-C4' energy: -73.466
flat angles C4'-P-C4' energy: -107.171
flat angles P-C4'-P energy: -67.728
tors. eta vs tors. theta energy: -125.580
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: 2
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -1288.824295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.808559 (E_RNA)
where:
Base-Base interactions energy: -867.166
where: short stacking energy: -366.120
Base-Backbone interact. energy: -0.779
local terms energy: -422.863828
where:
bonds (distance) C4'-P energy: -80.951
bonds (distance) P-C4' energy: -83.646
flat angles C4'-P-C4' energy: -96.780
flat angles P-C4'-P energy: -54.383
tors. eta vs tors. theta energy: -107.104
Dist. restrs. and SS energy: 1.984 (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: 4
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -1215.174616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.174616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.519671 (E_RNA)
where:
Base-Base interactions energy: -799.873
where: short stacking energy: -341.795
Base-Backbone interact. energy: -2.292
local terms energy: -415.354328
where:
bonds (distance) C4'-P energy: -75.544
bonds (distance) P-C4' energy: -91.966
flat angles C4'-P-C4' energy: -95.121
flat angles P-C4'-P energy: -67.369
tors. eta vs tors. theta energy: -85.354
Dist. restrs. and SS energy: 2.345 (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: 6
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -1143.732758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.732758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.341774 (E_RNA)
where:
Base-Base interactions energy: -745.657
where: short stacking energy: -327.981
Base-Backbone interact. energy: 0.719
local terms energy: -400.403968
where:
bonds (distance) C4'-P energy: -69.435
bonds (distance) P-C4' energy: -87.551
flat angles C4'-P-C4' energy: -90.784
flat angles P-C4'-P energy: -55.525
tors. eta vs tors. theta energy: -97.108
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -1126.142616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.142616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.977390 (E_RNA)
where:
Base-Base interactions energy: -731.027
where: short stacking energy: -325.046
Base-Backbone interact. energy: -1.507
local terms energy: -395.443637
where:
bonds (distance) C4'-P energy: -75.464
bonds (distance) P-C4' energy: -90.932
flat angles C4'-P-C4' energy: -85.719
flat angles P-C4'-P energy: -59.201
tors. eta vs tors. theta energy: -84.127
Dist. restrs. and SS energy: 1.835 (S_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: 328
Temperature: 1.350000
Total energy: -1012.708276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.708276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.941805 (E_RNA)
where:
Base-Base interactions energy: -657.316
where: short stacking energy: -292.368
Base-Backbone interact. energy: 3.278
local terms energy: -359.904488
where:
bonds (distance) C4'-P energy: -70.824
bonds (distance) P-C4' energy: -71.420
flat angles C4'-P-C4' energy: -81.246
flat angles P-C4'-P energy: -56.847
tors. eta vs tors. theta energy: -79.568
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: 1, replica: 3
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1732.264264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.264264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.054987 (E_RNA)
where:
Base-Base interactions energy: -1205.781
where: short stacking energy: -514.976
Base-Backbone interact. energy: -2.275
local terms energy: -524.998188
where:
bonds (distance) C4'-P energy: -92.688
bonds (distance) P-C4' energy: -86.285
flat angles C4'-P-C4' energy: -108.852
flat angles P-C4'-P energy: -77.135
tors. eta vs tors. theta energy: -160.038
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: 2, replica: 8
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1704.696649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.696649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.404295 (E_RNA)
where:
Base-Base interactions energy: -1179.532
where: short stacking energy: -495.398
Base-Backbone interact. energy: 4.394
local terms energy: -530.266599
where:
bonds (distance) C4'-P energy: -104.184
bonds (distance) P-C4' energy: -93.187
flat angles C4'-P-C4' energy: -111.036
flat angles P-C4'-P energy: -67.005
tors. eta vs tors. theta energy: -154.855
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: 3, replica: 10
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1581.219834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.219834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.477590 (E_RNA)
where:
Base-Base interactions energy: -1074.831
where: short stacking energy: -480.320
Base-Backbone interact. energy: -0.387
local terms energy: -507.259991
where:
bonds (distance) C4'-P energy: -85.123
bonds (distance) P-C4' energy: -100.309
flat angles C4'-P-C4' energy: -100.002
flat angles P-C4'-P energy: -70.545
tors. eta vs tors. theta energy: -151.280
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: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1485.524419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.524419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.504055 (E_RNA)
where:
Base-Base interactions energy: -1007.642
where: short stacking energy: -437.204
Base-Backbone interact. energy: -0.388
local terms energy: -478.473453
where:
bonds (distance) C4'-P energy: -89.201
bonds (distance) P-C4' energy: -100.173
flat angles C4'-P-C4' energy: -97.266
flat angles P-C4'-P energy: -66.267
tors. eta vs tors. theta energy: -125.566
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: 5, replica: 1
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1348.418390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.418390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.817237 (E_RNA)
where:
Base-Base interactions energy: -905.929
where: short stacking energy: -391.110
Base-Backbone interact. energy: -0.143
local terms energy: -442.745684
where:
bonds (distance) C4'-P energy: -75.785
bonds (distance) P-C4' energy: -95.389
flat angles C4'-P-C4' energy: -99.953
flat angles P-C4'-P energy: -57.415
tors. eta vs tors. theta energy: -114.204
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: 6, replica: 2
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1279.752610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.752610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.379235 (E_RNA)
where:
Base-Base interactions energy: -851.112
where: short stacking energy: -367.716
Base-Backbone interact. energy: -1.914
local terms energy: -427.352581
where:
bonds (distance) C4'-P energy: -85.164
bonds (distance) P-C4' energy: -95.264
flat angles C4'-P-C4' energy: -89.071
flat angles P-C4'-P energy: -60.670
tors. eta vs tors. theta energy: -97.183
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: 7, replica: 4
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -1249.792784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.792784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.203152 (E_RNA)
where:
Base-Base interactions energy: -828.395
where: short stacking energy: -352.051
Base-Backbone interact. energy: -0.968
local terms energy: -422.840746
where:
bonds (distance) C4'-P energy: -79.978
bonds (distance) P-C4' energy: -95.783
flat angles C4'-P-C4' energy: -95.622
flat angles P-C4'-P energy: -51.915
tors. eta vs tors. theta energy: -99.543
Dist. restrs. and SS energy: 2.410 (S_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: 329
Temperature: 1.250000
Total energy: -1130.227287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.227287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.050686 (E_RNA)
where:
Base-Base interactions energy: -744.625
where: short stacking energy: -306.624
Base-Backbone interact. energy: -0.802
local terms energy: -386.623826
where:
bonds (distance) C4'-P energy: -89.923
bonds (distance) P-C4' energy: -71.182
flat angles C4'-P-C4' energy: -88.211
flat angles P-C4'-P energy: -59.848
tors. eta vs tors. theta energy: -77.459
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: 9, replica: 5
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -1154.966058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.966058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.811705 (E_RNA)
where:
Base-Base interactions energy: -761.942
where: short stacking energy: -335.982
Base-Backbone interact. energy: -0.551
local terms energy: -394.318939
where:
bonds (distance) C4'-P energy: -75.740
bonds (distance) P-C4' energy: -92.920
flat angles C4'-P-C4' energy: -86.203
flat angles P-C4'-P energy: -45.890
tors. eta vs tors. theta energy: -93.565
Dist. restrs. and SS energy: 1.846 (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: 7
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -1038.035906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.035906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.926390 (E_RNA)
where:
Base-Base interactions energy: -685.476
where: short stacking energy: -304.332
Base-Backbone interact. energy: 0.882
local terms energy: -354.332511
where:
bonds (distance) C4'-P energy: -81.307
bonds (distance) P-C4' energy: -72.525
flat angles C4'-P-C4' energy: -84.208
flat angles P-C4'-P energy: -44.365
tors. eta vs tors. theta energy: -71.927
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: 1, replica: 3
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1716.350960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1716.350960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1717.106719 (E_RNA)
where:
Base-Base interactions energy: -1174.306
where: short stacking energy: -508.960
Base-Backbone interact. energy: -3.091
local terms energy: -539.709556
where:
bonds (distance) C4'-P energy: -101.039
bonds (distance) P-C4' energy: -96.340
flat angles C4'-P-C4' energy: -106.502
flat angles P-C4'-P energy: -75.976
tors. eta vs tors. theta energy: -159.853
Dist. restrs. and SS energy: 0.756 (S_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: 330
Temperature: 0.950000
Total energy: -1669.699444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.699444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.097367 (E_RNA)
where:
Base-Base interactions energy: -1135.495
where: short stacking energy: -490.325
Base-Backbone interact. energy: 0.899
local terms energy: -536.500734
where:
bonds (distance) C4'-P energy: -98.979
bonds (distance) P-C4' energy: -86.091
flat angles C4'-P-C4' energy: -115.125
flat angles P-C4'-P energy: -79.009
tors. eta vs tors. theta energy: -157.297
Dist. restrs. and SS energy: 1.398 (S_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: 330
Temperature: 1.000000
Total energy: -1568.498834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.498834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.719077 (E_RNA)
where:
Base-Base interactions energy: -1055.100
where: short stacking energy: -455.775
Base-Backbone interact. energy: -0.609
local terms energy: -514.010257
where:
bonds (distance) C4'-P energy: -100.748
bonds (distance) P-C4' energy: -104.323
flat angles C4'-P-C4' energy: -105.322
flat angles P-C4'-P energy: -68.670
tors. eta vs tors. theta energy: -134.948
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: 4, replica: 9
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1454.273773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.273773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.472957 (E_RNA)
where:
Base-Base interactions energy: -1001.304
where: short stacking energy: -430.779
Base-Backbone interact. energy: -1.858
local terms energy: -452.310516
where:
bonds (distance) C4'-P energy: -82.825
bonds (distance) P-C4' energy: -74.638
flat angles C4'-P-C4' energy: -94.073
flat angles P-C4'-P energy: -68.658
tors. eta vs tors. theta energy: -132.117
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: 1
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1325.597274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.597274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.005207 (E_RNA)
where:
Base-Base interactions energy: -897.264
where: short stacking energy: -385.905
Base-Backbone interact. energy: -0.881
local terms energy: -428.860204
where:
bonds (distance) C4'-P energy: -82.249
bonds (distance) P-C4' energy: -88.644
flat angles C4'-P-C4' energy: -92.605
flat angles P-C4'-P energy: -58.070
tors. eta vs tors. theta energy: -107.293
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: 6, replica: 2
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -1280.965502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.965502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.687877 (E_RNA)
where:
Base-Base interactions energy: -833.055
where: short stacking energy: -370.655
Base-Backbone interact. energy: 1.198
local terms energy: -449.830896
where:
bonds (distance) C4'-P energy: -101.423
bonds (distance) P-C4' energy: -87.344
flat angles C4'-P-C4' energy: -80.860
flat angles P-C4'-P energy: -63.208
tors. eta vs tors. theta energy: -116.996
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: 7, replica: 4
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -1256.722945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.722945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.668976 (E_RNA)
where:
Base-Base interactions energy: -841.272
where: short stacking energy: -349.926
Base-Backbone interact. energy: 0.168
local terms energy: -416.565256
where:
bonds (distance) C4'-P energy: -81.792
bonds (distance) P-C4' energy: -77.416
flat angles C4'-P-C4' energy: -95.469
flat angles P-C4'-P energy: -59.599
tors. eta vs tors. theta energy: -102.289
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: 8, replica: 6
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -1119.385246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.385246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.275878 (E_RNA)
where:
Base-Base interactions energy: -728.328
where: short stacking energy: -329.273
Base-Backbone interact. energy: -0.205
local terms energy: -392.743078
where:
bonds (distance) C4'-P energy: -73.803
bonds (distance) P-C4' energy: -86.098
flat angles C4'-P-C4' energy: -83.386
flat angles P-C4'-P energy: -60.549
tors. eta vs tors. theta energy: -88.907
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: 9, replica: 7
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -1072.628231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.628231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.732394 (E_RNA)
where:
Base-Base interactions energy: -710.632
where: short stacking energy: -304.855
Base-Backbone interact. energy: -1.838
local terms energy: -361.262679
where:
bonds (distance) C4'-P energy: -67.161
bonds (distance) P-C4' energy: -75.497
flat angles C4'-P-C4' energy: -81.485
flat angles P-C4'-P energy: -61.394
tors. eta vs tors. theta energy: -75.727
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: 10, replica: 5
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -1075.952028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.952028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.481822 (E_RNA)
where:
Base-Base interactions energy: -694.839
where: short stacking energy: -308.940
Base-Backbone interact. energy: -0.780
local terms energy: -382.862659
where:
bonds (distance) C4'-P energy: -89.143
bonds (distance) P-C4' energy: -85.933
flat angles C4'-P-C4' energy: -82.846
flat angles P-C4'-P energy: -46.880
tors. eta vs tors. theta energy: -78.061
Dist. restrs. and SS energy: 2.530 (S_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: 331
Temperature: 0.900000
Total energy: -1709.987092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.987092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.793314 (E_RNA)
where:
Base-Base interactions energy: -1186.827
where: short stacking energy: -515.947
Base-Backbone interact. energy: -1.587
local terms energy: -522.380209
where:
bonds (distance) C4'-P energy: -79.907
bonds (distance) P-C4' energy: -87.479
flat angles C4'-P-C4' energy: -114.714
flat angles P-C4'-P energy: -79.707
tors. eta vs tors. theta energy: -160.574
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: 8
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1663.080495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.080495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.984647 (E_RNA)
where:
Base-Base interactions energy: -1138.542
where: short stacking energy: -485.639
Base-Backbone interact. energy: 0.249
local terms energy: -525.691737
where:
bonds (distance) C4'-P energy: -94.193
bonds (distance) P-C4' energy: -93.998
flat angles C4'-P-C4' energy: -113.119
flat angles P-C4'-P energy: -72.734
tors. eta vs tors. theta energy: -151.648
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: 3, replica: 10
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1573.087660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.087660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.729955 (E_RNA)
where:
Base-Base interactions energy: -1063.847
where: short stacking energy: -477.435
Base-Backbone interact. energy: -0.210
local terms energy: -509.673217
where:
bonds (distance) C4'-P energy: -89.278
bonds (distance) P-C4' energy: -97.872
flat angles C4'-P-C4' energy: -105.307
flat angles P-C4'-P energy: -67.212
tors. eta vs tors. theta energy: -150.004
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: 9
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1467.582926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.582926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.569354 (E_RNA)
where:
Base-Base interactions energy: -982.126
where: short stacking energy: -432.737
Base-Backbone interact. energy: 1.974
local terms energy: -488.417373
where:
bonds (distance) C4'-P energy: -94.408
bonds (distance) P-C4' energy: -87.492
flat angles C4'-P-C4' energy: -97.923
flat angles P-C4'-P energy: -72.526
tors. eta vs tors. theta energy: -136.069
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: 5, replica: 1
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1320.781443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.781443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.795919 (E_RNA)
where:
Base-Base interactions energy: -847.316
where: short stacking energy: -384.749
Base-Backbone interact. energy: -0.368
local terms energy: -474.111775
where:
bonds (distance) C4'-P energy: -87.441
bonds (distance) P-C4' energy: -94.627
flat angles C4'-P-C4' energy: -112.755
flat angles P-C4'-P energy: -57.547
tors. eta vs tors. theta energy: -121.742
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: 2
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1277.580256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.580256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.869677 (E_RNA)
where:
Base-Base interactions energy: -852.150
where: short stacking energy: -363.882
Base-Backbone interact. energy: -1.458
local terms energy: -425.261640
where:
bonds (distance) C4'-P energy: -94.228
bonds (distance) P-C4' energy: -77.933
flat angles C4'-P-C4' energy: -90.548
flat angles P-C4'-P energy: -52.533
tors. eta vs tors. theta energy: -110.019
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: 7, replica: 4
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -1259.790851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.790851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.866565 (E_RNA)
where:
Base-Base interactions energy: -865.369
where: short stacking energy: -384.059
Base-Backbone interact. energy: 3.681
local terms energy: -400.179005
where:
bonds (distance) C4'-P energy: -71.460
bonds (distance) P-C4' energy: -88.456
flat angles C4'-P-C4' energy: -78.182
flat angles P-C4'-P energy: -61.732
tors. eta vs tors. theta energy: -100.350
Dist. restrs. and SS energy: 2.076 (S_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: 331
Temperature: 1.250000
Total energy: -1119.816047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.816047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.350311 (E_RNA)
where:
Base-Base interactions energy: -747.317
where: short stacking energy: -323.711
Base-Backbone interact. energy: -0.815
local terms energy: -373.218465
where:
bonds (distance) C4'-P energy: -74.933
bonds (distance) P-C4' energy: -93.638
flat angles C4'-P-C4' energy: -90.663
flat angles P-C4'-P energy: -34.578
tors. eta vs tors. theta energy: -79.407
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: 9, replica: 7
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -1040.940825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.940825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.265370 (E_RNA)
where:
Base-Base interactions energy: -689.498
where: short stacking energy: -296.535
Base-Backbone interact. energy: -1.775
local terms energy: -350.992939
where:
bonds (distance) C4'-P energy: -75.497
bonds (distance) P-C4' energy: -80.498
flat angles C4'-P-C4' energy: -89.222
flat angles P-C4'-P energy: -32.357
tors. eta vs tors. theta energy: -73.420
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: 10, replica: 5
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -1071.289301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.289301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.524066 (E_RNA)
where:
Base-Base interactions energy: -696.964
where: short stacking energy: -281.461
Base-Backbone interact. energy: -2.113
local terms energy: -373.447831
where:
bonds (distance) C4'-P energy: -81.809
bonds (distance) P-C4' energy: -68.055
flat angles C4'-P-C4' energy: -97.484
flat angles P-C4'-P energy: -55.419
tors. eta vs tors. theta energy: -70.681
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: 1, replica: 3
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1717.455754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.455754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.015076 (E_RNA)
where:
Base-Base interactions energy: -1167.917
where: short stacking energy: -509.914
Base-Backbone interact. energy: -2.175
local terms energy: -547.923164
where:
bonds (distance) C4'-P energy: -104.023
bonds (distance) P-C4' energy: -92.445
flat angles C4'-P-C4' energy: -109.641
flat angles P-C4'-P energy: -75.393
tors. eta vs tors. theta energy: -166.420
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: 8
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1658.165056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.165056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.774139 (E_RNA)
where:
Base-Base interactions energy: -1143.490
where: short stacking energy: -503.126
Base-Backbone interact. energy: -1.585
local terms energy: -514.699422
where:
bonds (distance) C4'-P energy: -88.506
bonds (distance) P-C4' energy: -84.735
flat angles C4'-P-C4' energy: -104.505
flat angles P-C4'-P energy: -74.466
tors. eta vs tors. theta energy: -162.487
Dist. restrs. and SS energy: 1.609 (S_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: 332
Temperature: 1.000000
Total energy: -1549.443827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.443827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.128731 (E_RNA)
where:
Base-Base interactions energy: -1061.015
where: short stacking energy: -460.568
Base-Backbone interact. energy: 0.456
local terms energy: -489.570624
where:
bonds (distance) C4'-P energy: -75.256
bonds (distance) P-C4' energy: -97.585
flat angles C4'-P-C4' energy: -102.690
flat angles P-C4'-P energy: -76.849
tors. eta vs tors. theta energy: -137.190
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: 9
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1528.861638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.861638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.956183 (E_RNA)
where:
Base-Base interactions energy: -1028.232
where: short stacking energy: -450.537
Base-Backbone interact. energy: -0.972
local terms energy: -500.752350
where:
bonds (distance) C4'-P energy: -90.005
bonds (distance) P-C4' energy: -96.326
flat angles C4'-P-C4' energy: -102.527
flat angles P-C4'-P energy: -64.096
tors. eta vs tors. theta energy: -147.797
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: 5, replica: 1
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -1310.433263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.433263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.436932 (E_RNA)
where:
Base-Base interactions energy: -848.612
where: short stacking energy: -378.987
Base-Backbone interact. energy: 1.449
local terms energy: -465.274189
where:
bonds (distance) C4'-P energy: -89.941
bonds (distance) P-C4' energy: -91.197
flat angles C4'-P-C4' energy: -96.464
flat angles P-C4'-P energy: -75.466
tors. eta vs tors. theta energy: -112.207
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: 6, replica: 2
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -1319.550285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.550285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.114392 (E_RNA)
where:
Base-Base interactions energy: -913.925
where: short stacking energy: -404.376
Base-Backbone interact. energy: -1.149
local terms energy: -406.040195
where:
bonds (distance) C4'-P energy: -69.438
bonds (distance) P-C4' energy: -72.679
flat angles C4'-P-C4' energy: -90.474
flat angles P-C4'-P energy: -58.262
tors. eta vs tors. theta energy: -115.187
Dist. restrs. and SS energy: 1.564 (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: 4
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -1244.556666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.556666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.990085 (E_RNA)
where:
Base-Base interactions energy: -835.094
where: short stacking energy: -359.108
Base-Backbone interact. energy: 0.620
local terms energy: -411.515785
where:
bonds (distance) C4'-P energy: -84.263
bonds (distance) P-C4' energy: -79.081
flat angles C4'-P-C4' energy: -84.904
flat angles P-C4'-P energy: -59.987
tors. eta vs tors. theta energy: -103.280
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: 8, replica: 6
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -1106.765937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.765937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.448930 (E_RNA)
where:
Base-Base interactions energy: -743.292
where: short stacking energy: -311.482
Base-Backbone interact. energy: 1.376
local terms energy: -366.532969
where:
bonds (distance) C4'-P energy: -74.375
bonds (distance) P-C4' energy: -84.364
flat angles C4'-P-C4' energy: -83.698
flat angles P-C4'-P energy: -41.354
tors. eta vs tors. theta energy: -82.742
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: 5
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -1081.150899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.150899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.390821 (E_RNA)
where:
Base-Base interactions energy: -730.086
where: short stacking energy: -305.152
Base-Backbone interact. energy: -1.090
local terms energy: -351.214601
where:
bonds (distance) C4'-P energy: -86.669
bonds (distance) P-C4' energy: -63.615
flat angles C4'-P-C4' energy: -79.265
flat angles P-C4'-P energy: -49.798
tors. eta vs tors. theta energy: -71.868
Dist. restrs. and SS energy: 1.240 (S_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: 332
Temperature: 1.350000
Total energy: -976.347341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.347341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.475172 (E_RNA)
where:
Base-Base interactions energy: -647.382
where: short stacking energy: -273.622
Base-Backbone interact. energy: -2.059
local terms energy: -331.033999
where:
bonds (distance) C4'-P energy: -86.287
bonds (distance) P-C4' energy: -63.735
flat angles C4'-P-C4' energy: -73.253
flat angles P-C4'-P energy: -55.684
tors. eta vs tors. theta energy: -52.076
Dist. restrs. and SS energy: 4.128 (S_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: 333
Temperature: 0.900000
Total energy: -1728.161370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.161370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.881923 (E_RNA)
where:
Base-Base interactions energy: -1169.906
where: short stacking energy: -520.816
Base-Backbone interact. energy: -1.949
local terms energy: -557.026312
where:
bonds (distance) C4'-P energy: -88.280
bonds (distance) P-C4' energy: -102.958
flat angles C4'-P-C4' energy: -111.589
flat angles P-C4'-P energy: -86.305
tors. eta vs tors. theta energy: -167.895
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: 2, replica: 8
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1701.440039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.440039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.135167 (E_RNA)
where:
Base-Base interactions energy: -1161.566
where: short stacking energy: -521.296
Base-Backbone interact. energy: -0.842
local terms energy: -539.727607
where:
bonds (distance) C4'-P energy: -92.196
bonds (distance) P-C4' energy: -90.603
flat angles C4'-P-C4' energy: -113.264
flat angles P-C4'-P energy: -81.322
tors. eta vs tors. theta energy: -162.342
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: 10
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1560.734532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.734532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.296985 (E_RNA)
where:
Base-Base interactions energy: -1073.792
where: short stacking energy: -470.454
Base-Backbone interact. energy: 3.614
local terms energy: -491.118971
where:
bonds (distance) C4'-P energy: -88.298
bonds (distance) P-C4' energy: -88.430
flat angles C4'-P-C4' energy: -112.393
flat angles P-C4'-P energy: -60.062
tors. eta vs tors. theta energy: -141.937
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: 4, replica: 9
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1502.811580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.811580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.113221 (E_RNA)
where:
Base-Base interactions energy: -1012.445
where: short stacking energy: -447.914
Base-Backbone interact. energy: 0.998
local terms energy: -492.666131
where:
bonds (distance) C4'-P energy: -98.018
bonds (distance) P-C4' energy: -90.740
flat angles C4'-P-C4' energy: -92.953
flat angles P-C4'-P energy: -73.203
tors. eta vs tors. theta energy: -137.752
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: 5, replica: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1317.283046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.283046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.407715 (E_RNA)
where:
Base-Base interactions energy: -890.502
where: short stacking energy: -385.441
Base-Backbone interact. energy: -2.423
local terms energy: -425.482894
where:
bonds (distance) C4'-P energy: -90.221
bonds (distance) P-C4' energy: -91.929
flat angles C4'-P-C4' energy: -85.689
flat angles P-C4'-P energy: -49.484
tors. eta vs tors. theta energy: -108.160
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: 4
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1241.983665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.983665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.713969 (E_RNA)
where:
Base-Base interactions energy: -827.542
where: short stacking energy: -353.412
Base-Backbone interact. energy: -0.445
local terms energy: -414.727031
where:
bonds (distance) C4'-P energy: -89.465
bonds (distance) P-C4' energy: -85.407
flat angles C4'-P-C4' energy: -85.385
flat angles P-C4'-P energy: -59.470
tors. eta vs tors. theta energy: -95.000
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: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -1263.674214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.674214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.316340 (E_RNA)
where:
Base-Base interactions energy: -870.436
where: short stacking energy: -379.001
Base-Backbone interact. energy: 0.727
local terms energy: -395.607394
where:
bonds (distance) C4'-P energy: -77.087
bonds (distance) P-C4' energy: -70.702
flat angles C4'-P-C4' energy: -91.327
flat angles P-C4'-P energy: -55.417
tors. eta vs tors. theta energy: -101.074
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: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -1111.231423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.231423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.021760 (E_RNA)
where:
Base-Base interactions energy: -727.606
where: short stacking energy: -314.653
Base-Backbone interact. energy: -2.195
local terms energy: -383.221487
where:
bonds (distance) C4'-P energy: -75.554
bonds (distance) P-C4' energy: -80.339
flat angles C4'-P-C4' energy: -95.756
flat angles P-C4'-P energy: -45.795
tors. eta vs tors. theta energy: -85.778
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -1088.721448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.721448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.050804 (E_RNA)
where:
Base-Base interactions energy: -699.802
where: short stacking energy: -290.252
Base-Backbone interact. energy: -0.945
local terms energy: -389.304354
where:
bonds (distance) C4'-P energy: -92.476
bonds (distance) P-C4' energy: -94.526
flat angles C4'-P-C4' energy: -92.049
flat angles P-C4'-P energy: -28.446
tors. eta vs tors. theta energy: -81.807
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: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -1043.856811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.856811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.120159 (E_RNA)
where:
Base-Base interactions energy: -713.638
where: short stacking energy: -305.128
Base-Backbone interact. energy: -3.043
local terms energy: -328.439184
where:
bonds (distance) C4'-P energy: -71.403
bonds (distance) P-C4' energy: -68.274
flat angles C4'-P-C4' energy: -82.737
flat angles P-C4'-P energy: -35.555
tors. eta vs tors. theta energy: -70.470
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: 1, replica: 3
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1734.444904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.444904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1736.372602 (E_RNA)
where:
Base-Base interactions energy: -1190.149
where: short stacking energy: -549.934
Base-Backbone interact. energy: -1.140
local terms energy: -545.083740
where:
bonds (distance) C4'-P energy: -96.561
bonds (distance) P-C4' energy: -91.768
flat angles C4'-P-C4' energy: -120.697
flat angles P-C4'-P energy: -67.947
tors. eta vs tors. theta energy: -168.110
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: 2, replica: 8
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1698.784896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.784896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.961583 (E_RNA)
where:
Base-Base interactions energy: -1170.142
where: short stacking energy: -515.639
Base-Backbone interact. energy: 1.002
local terms energy: -530.821929
where:
bonds (distance) C4'-P energy: -91.521
bonds (distance) P-C4' energy: -98.151
flat angles C4'-P-C4' energy: -108.538
flat angles P-C4'-P energy: -68.545
tors. eta vs tors. theta energy: -164.068
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: 9
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1612.632790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.632790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.117050 (E_RNA)
where:
Base-Base interactions energy: -1101.359
where: short stacking energy: -491.550
Base-Backbone interact. energy: 1.279
local terms energy: -513.037024
where:
bonds (distance) C4'-P energy: -89.294
bonds (distance) P-C4' energy: -95.141
flat angles C4'-P-C4' energy: -106.199
flat angles P-C4'-P energy: -65.265
tors. eta vs tors. theta energy: -157.138
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: 4, replica: 10
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1518.829204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.829204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.801320 (E_RNA)
where:
Base-Base interactions energy: -1048.053
where: short stacking energy: -448.022
Base-Backbone interact. energy: -3.523
local terms energy: -468.225241
where:
bonds (distance) C4'-P energy: -77.548
bonds (distance) P-C4' energy: -83.050
flat angles C4'-P-C4' energy: -106.609
flat angles P-C4'-P energy: -73.534
tors. eta vs tors. theta energy: -127.484
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: 1
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -1345.763770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.763770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.783200 (E_RNA)
where:
Base-Base interactions energy: -893.773
where: short stacking energy: -383.914
Base-Backbone interact. energy: -1.609
local terms energy: -451.401264
where:
bonds (distance) C4'-P energy: -93.163
bonds (distance) P-C4' energy: -82.292
flat angles C4'-P-C4' energy: -101.851
flat angles P-C4'-P energy: -65.737
tors. eta vs tors. theta energy: -108.359
Dist. restrs. and SS energy: 1.019 (S_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: 334
Temperature: 1.150000
Total energy: -1289.704637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.704637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.647991 (E_RNA)
where:
Base-Base interactions energy: -874.343
where: short stacking energy: -397.895
Base-Backbone interact. energy: -1.048
local terms energy: -416.257630
where:
bonds (distance) C4'-P energy: -78.986
bonds (distance) P-C4' energy: -82.449
flat angles C4'-P-C4' energy: -86.735
flat angles P-C4'-P energy: -62.633
tors. eta vs tors. theta energy: -105.455
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: 7, replica: 2
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -1323.187528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.187528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.932695 (E_RNA)
where:
Base-Base interactions energy: -906.420
where: short stacking energy: -405.935
Base-Backbone interact. energy: 0.221
local terms energy: -418.734475
where:
bonds (distance) C4'-P energy: -58.924
bonds (distance) P-C4' energy: -88.383
flat angles C4'-P-C4' energy: -99.951
flat angles P-C4'-P energy: -61.042
tors. eta vs tors. theta energy: -110.435
Dist. restrs. and SS energy: 1.745 (S_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: 334
Temperature: 1.250000
Total energy: -1131.674415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.674415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.350438 (E_RNA)
where:
Base-Base interactions energy: -747.087
where: short stacking energy: -320.072
Base-Backbone interact. energy: -0.863
local terms energy: -385.400156
where:
bonds (distance) C4'-P energy: -70.218
bonds (distance) P-C4' energy: -93.588
flat angles C4'-P-C4' energy: -87.626
flat angles P-C4'-P energy: -45.786
tors. eta vs tors. theta energy: -88.182
Dist. restrs. and SS energy: 1.676 (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: 5
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -1067.590172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.590172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.137670 (E_RNA)
where:
Base-Base interactions energy: -718.896
where: short stacking energy: -309.882
Base-Backbone interact. energy: 1.025
local terms energy: -351.266639
where:
bonds (distance) C4'-P energy: -87.213
bonds (distance) P-C4' energy: -55.088
flat angles C4'-P-C4' energy: -64.736
flat angles P-C4'-P energy: -57.085
tors. eta vs tors. theta energy: -87.145
Dist. restrs. and SS energy: 1.547 (S_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: 334
Temperature: 1.350000
Total energy: -1035.572736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.572736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.384780 (E_RNA)
where:
Base-Base interactions energy: -702.332
where: short stacking energy: -287.471
Base-Backbone interact. energy: -2.186
local terms energy: -332.867556
where:
bonds (distance) C4'-P energy: -66.859
bonds (distance) P-C4' energy: -69.114
flat angles C4'-P-C4' energy: -82.252
flat angles P-C4'-P energy: -49.063
tors. eta vs tors. theta energy: -65.581
Dist. restrs. and SS energy: 1.812 (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: 3
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1718.657194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.657194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.834004 (E_RNA)
where:
Base-Base interactions energy: -1160.323
where: short stacking energy: -512.994
Base-Backbone interact. energy: 2.023
local terms energy: -561.533734
where:
bonds (distance) C4'-P energy: -91.678
bonds (distance) P-C4' energy: -103.220
flat angles C4'-P-C4' energy: -116.341
flat angles P-C4'-P energy: -84.507
tors. eta vs tors. theta energy: -165.788
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: 2, replica: 8
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1701.621380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.621380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.957709 (E_RNA)
where:
Base-Base interactions energy: -1147.982
where: short stacking energy: -506.043
Base-Backbone interact. energy: 0.783
local terms energy: -555.758701
where:
bonds (distance) C4'-P energy: -100.994
bonds (distance) P-C4' energy: -97.097
flat angles C4'-P-C4' energy: -110.103
flat angles P-C4'-P energy: -88.077
tors. eta vs tors. theta energy: -159.488
Dist. restrs. and SS energy: 1.336 (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: 9
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1586.554734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.554734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.040987 (E_RNA)
where:
Base-Base interactions energy: -1062.642
where: short stacking energy: -470.274
Base-Backbone interact. energy: -0.626
local terms energy: -524.772685
where:
bonds (distance) C4'-P energy: -105.889
bonds (distance) P-C4' energy: -85.641
flat angles C4'-P-C4' energy: -112.338
flat angles P-C4'-P energy: -71.647
tors. eta vs tors. theta energy: -149.258
Dist. restrs. and SS energy: 1.486 (S_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: 335
Temperature: 1.050000
Total energy: -1519.992580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.992580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.611086 (E_RNA)
where:
Base-Base interactions energy: -1030.743
where: short stacking energy: -452.654
Base-Backbone interact. energy: -1.096
local terms energy: -488.772244
where:
bonds (distance) C4'-P energy: -95.530
bonds (distance) P-C4' energy: -96.522
flat angles C4'-P-C4' energy: -91.055
flat angles P-C4'-P energy: -66.861
tors. eta vs tors. theta energy: -138.804
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: 1
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1338.266867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.266867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.188492 (E_RNA)
where:
Base-Base interactions energy: -917.235
where: short stacking energy: -409.879
Base-Backbone interact. energy: 3.640
local terms energy: -425.593497
where:
bonds (distance) C4'-P energy: -71.936
bonds (distance) P-C4' energy: -72.880
flat angles C4'-P-C4' energy: -104.202
flat angles P-C4'-P energy: -58.604
tors. eta vs tors. theta energy: -117.971
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: 6, replica: 2
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1313.467576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.467576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.917521 (E_RNA)
where:
Base-Base interactions energy: -861.382
where: short stacking energy: -367.228
Base-Backbone interact. energy: -1.968
local terms energy: -451.567228
where:
bonds (distance) C4'-P energy: -98.279
bonds (distance) P-C4' energy: -77.983
flat angles C4'-P-C4' energy: -93.907
flat angles P-C4'-P energy: -64.787
tors. eta vs tors. theta energy: -116.611
Dist. restrs. and SS energy: 1.450 (S_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: 335
Temperature: 1.200000
Total energy: -1254.962753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.962753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.721853 (E_RNA)
where:
Base-Base interactions energy: -817.855
where: short stacking energy: -358.231
Base-Backbone interact. energy: -0.662
local terms energy: -437.205496
where:
bonds (distance) C4'-P energy: -81.644
bonds (distance) P-C4' energy: -100.399
flat angles C4'-P-C4' energy: -92.072
flat angles P-C4'-P energy: -60.003
tors. eta vs tors. theta energy: -103.088
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: 8, replica: 6
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -1157.058393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.058393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.586503 (E_RNA)
where:
Base-Base interactions energy: -744.538
where: short stacking energy: -332.530
Base-Backbone interact. energy: 6.635
local terms energy: -421.683470
where:
bonds (distance) C4'-P energy: -92.250
bonds (distance) P-C4' energy: -85.714
flat angles C4'-P-C4' energy: -94.213
flat angles P-C4'-P energy: -59.608
tors. eta vs tors. theta energy: -89.898
Dist. restrs. and SS energy: 2.528 (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: 5
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -1121.494551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.494551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.356061 (E_RNA)
where:
Base-Base interactions energy: -736.014
where: short stacking energy: -319.549
Base-Backbone interact. energy: 3.766
local terms energy: -390.108123
where:
bonds (distance) C4'-P energy: -93.663
bonds (distance) P-C4' energy: -75.413
flat angles C4'-P-C4' energy: -93.154
flat angles P-C4'-P energy: -42.250
tors. eta vs tors. theta energy: -85.628
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: 10, replica: 7
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -1053.982290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.982290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.695057 (E_RNA)
where:
Base-Base interactions energy: -683.544
where: short stacking energy: -290.699
Base-Backbone interact. energy: -1.500
local terms energy: -370.651103
where:
bonds (distance) C4'-P energy: -82.267
bonds (distance) P-C4' energy: -87.888
flat angles C4'-P-C4' energy: -86.913
flat angles P-C4'-P energy: -47.900
tors. eta vs tors. theta energy: -65.684
Dist. restrs. and SS energy: 1.713 (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: 3
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1747.769976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.769976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.849997 (E_RNA)
where:
Base-Base interactions energy: -1199.240
where: short stacking energy: -499.251
Base-Backbone interact. energy: -3.723
local terms energy: -545.887238
where:
bonds (distance) C4'-P energy: -97.506
bonds (distance) P-C4' energy: -98.746
flat angles C4'-P-C4' energy: -117.582
flat angles P-C4'-P energy: -73.148
tors. eta vs tors. theta energy: -158.905
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: 2, replica: 8
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1692.500623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.500623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.079823 (E_RNA)
where:
Base-Base interactions energy: -1168.583
where: short stacking energy: -512.011
Base-Backbone interact. energy: -0.645
local terms energy: -524.851080
where:
bonds (distance) C4'-P energy: -94.432
bonds (distance) P-C4' energy: -99.417
flat angles C4'-P-C4' energy: -103.781
flat angles P-C4'-P energy: -66.616
tors. eta vs tors. theta energy: -160.606
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: 3, replica: 10
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1576.871523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.871523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.277356 (E_RNA)
where:
Base-Base interactions energy: -1068.815
where: short stacking energy: -455.253
Base-Backbone interact. energy: -1.610
local terms energy: -507.852368
where:
bonds (distance) C4'-P energy: -92.251
bonds (distance) P-C4' energy: -101.741
flat angles C4'-P-C4' energy: -115.806
flat angles P-C4'-P energy: -53.661
tors. eta vs tors. theta energy: -144.394
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: 4, replica: 9
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1548.151384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.151384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.276710 (E_RNA)
where:
Base-Base interactions energy: -1050.875
where: short stacking energy: -472.387
Base-Backbone interact. energy: -0.399
local terms energy: -499.002263
where:
bonds (distance) C4'-P energy: -93.108
bonds (distance) P-C4' energy: -86.794
flat angles C4'-P-C4' energy: -108.490
flat angles P-C4'-P energy: -63.942
tors. eta vs tors. theta energy: -146.668
Dist. restrs. and SS energy: 2.125 (S_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: 336
Temperature: 1.100000
Total energy: -1331.310678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.310678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.829138 (E_RNA)
where:
Base-Base interactions energy: -883.702
where: short stacking energy: -391.607
Base-Backbone interact. energy: -3.317
local terms energy: -445.810586
where:
bonds (distance) C4'-P energy: -81.484
bonds (distance) P-C4' energy: -84.615
flat angles C4'-P-C4' energy: -102.664
flat angles P-C4'-P energy: -71.015
tors. eta vs tors. theta energy: -106.032
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: 2
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -1307.975466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.975466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.000267 (E_RNA)
where:
Base-Base interactions energy: -863.197
where: short stacking energy: -366.882
Base-Backbone interact. energy: -1.276
local terms energy: -444.527194
where:
bonds (distance) C4'-P energy: -82.542
bonds (distance) P-C4' energy: -93.191
flat angles C4'-P-C4' energy: -97.469
flat angles P-C4'-P energy: -64.958
tors. eta vs tors. theta energy: -106.367
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: 4
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -1254.447369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.447369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.397000 (E_RNA)
where:
Base-Base interactions energy: -844.153
where: short stacking energy: -335.235
Base-Backbone interact. energy: -0.708
local terms energy: -410.535890
where:
bonds (distance) C4'-P energy: -69.684
bonds (distance) P-C4' energy: -81.015
flat angles C4'-P-C4' energy: -88.652
flat angles P-C4'-P energy: -70.475
tors. eta vs tors. theta energy: -100.710
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: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -1138.950241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.950241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.580186 (E_RNA)
where:
Base-Base interactions energy: -743.045
where: short stacking energy: -319.361
Base-Backbone interact. energy: -0.854
local terms energy: -396.681583
where:
bonds (distance) C4'-P energy: -84.262
bonds (distance) P-C4' energy: -88.372
flat angles C4'-P-C4' energy: -82.591
flat angles P-C4'-P energy: -53.662
tors. eta vs tors. theta energy: -87.795
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -1085.654303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.654303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.108732 (E_RNA)
where:
Base-Base interactions energy: -703.787
where: short stacking energy: -306.135
Base-Backbone interact. energy: 7.531
local terms energy: -391.852710
where:
bonds (distance) C4'-P energy: -83.629
bonds (distance) P-C4' energy: -83.062
flat angles C4'-P-C4' energy: -86.036
flat angles P-C4'-P energy: -59.430
tors. eta vs tors. theta energy: -79.696
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: 10, replica: 7
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -1001.056031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.056031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.919860 (E_RNA)
where:
Base-Base interactions energy: -678.154
where: short stacking energy: -307.942
Base-Backbone interact. energy: 3.645
local terms energy: -327.410661
where:
bonds (distance) C4'-P energy: -62.299
bonds (distance) P-C4' energy: -76.284
flat angles C4'-P-C4' energy: -79.907
flat angles P-C4'-P energy: -38.470
tors. eta vs tors. theta energy: -70.451
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: 1, replica: 3
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1747.111160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.111160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.728786 (E_RNA)
where:
Base-Base interactions energy: -1200.168
where: short stacking energy: -519.041
Base-Backbone interact. energy: -3.643
local terms energy: -544.917262
where:
bonds (distance) C4'-P energy: -76.914
bonds (distance) P-C4' energy: -99.602
flat angles C4'-P-C4' energy: -113.165
flat angles P-C4'-P energy: -76.799
tors. eta vs tors. theta energy: -178.437
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: 2, replica: 10
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1607.543425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.543425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.866573 (E_RNA)
where:
Base-Base interactions energy: -1100.438
where: short stacking energy: -463.509
Base-Backbone interact. energy: -2.833
local terms energy: -505.595659
where:
bonds (distance) C4'-P energy: -93.672
bonds (distance) P-C4' energy: -96.072
flat angles C4'-P-C4' energy: -107.360
flat angles P-C4'-P energy: -65.643
tors. eta vs tors. theta energy: -142.849
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: 3, replica: 8
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1606.610168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.610168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.112705 (E_RNA)
where:
Base-Base interactions energy: -1080.729
where: short stacking energy: -474.658
Base-Backbone interact. energy: 1.549
local terms energy: -527.931978
where:
bonds (distance) C4'-P energy: -101.285
bonds (distance) P-C4' energy: -97.702
flat angles C4'-P-C4' energy: -100.099
flat angles P-C4'-P energy: -76.248
tors. eta vs tors. theta energy: -152.598
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: 9
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1518.129453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.129453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.440838 (E_RNA)
where:
Base-Base interactions energy: -1021.268
where: short stacking energy: -454.855
Base-Backbone interact. energy: -1.882
local terms energy: -497.291464
where:
bonds (distance) C4'-P energy: -93.277
bonds (distance) P-C4' energy: -85.527
flat angles C4'-P-C4' energy: -103.615
flat angles P-C4'-P energy: -69.789
tors. eta vs tors. theta energy: -145.084
Dist. restrs. and SS energy: 2.311 (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: 1
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1391.035966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.035966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.466536 (E_RNA)
where:
Base-Base interactions energy: -952.593
where: short stacking energy: -397.520
Base-Backbone interact. energy: -0.322
local terms energy: -439.551643
where:
bonds (distance) C4'-P energy: -86.457
bonds (distance) P-C4' energy: -78.290
flat angles C4'-P-C4' energy: -92.553
flat angles P-C4'-P energy: -61.484
tors. eta vs tors. theta energy: -120.767
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: 4
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -1290.115413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.115413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.498830 (E_RNA)
where:
Base-Base interactions energy: -874.994
where: short stacking energy: -386.731
Base-Backbone interact. energy: 1.350
local terms energy: -417.854825
where:
bonds (distance) C4'-P energy: -69.373
bonds (distance) P-C4' energy: -83.612
flat angles C4'-P-C4' energy: -96.787
flat angles P-C4'-P energy: -67.797
tors. eta vs tors. theta energy: -100.286
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: 7, replica: 2
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -1247.272061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.272061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.259483 (E_RNA)
where:
Base-Base interactions energy: -838.394
where: short stacking energy: -374.792
Base-Backbone interact. energy: -1.126
local terms energy: -408.739153
where:
bonds (distance) C4'-P energy: -76.687
bonds (distance) P-C4' energy: -72.102
flat angles C4'-P-C4' energy: -96.885
flat angles P-C4'-P energy: -63.911
tors. eta vs tors. theta energy: -99.154
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: 8, replica: 6
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -1185.273077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.273077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.084465 (E_RNA)
where:
Base-Base interactions energy: -785.781
where: short stacking energy: -333.654
Base-Backbone interact. energy: -1.647
local terms energy: -399.657090
where:
bonds (distance) C4'-P energy: -71.542
bonds (distance) P-C4' energy: -81.587
flat angles C4'-P-C4' energy: -95.566
flat angles P-C4'-P energy: -47.746
tors. eta vs tors. theta energy: -103.216
Dist. restrs. and SS energy: 1.811 (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: 5
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -1097.545170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.545170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.772501 (E_RNA)
where:
Base-Base interactions energy: -719.657
where: short stacking energy: -310.707
Base-Backbone interact. energy: -0.456
local terms energy: -378.659667
where:
bonds (distance) C4'-P energy: -80.219
bonds (distance) P-C4' energy: -78.034
flat angles C4'-P-C4' energy: -83.405
flat angles P-C4'-P energy: -56.042
tors. eta vs tors. theta energy: -80.960
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: 10, replica: 7
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -1022.364974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.364974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.695281 (E_RNA)
where:
Base-Base interactions energy: -666.841
where: short stacking energy: -283.444
Base-Backbone interact. energy: -1.122
local terms energy: -355.732842
where:
bonds (distance) C4'-P energy: -79.794
bonds (distance) P-C4' energy: -79.127
flat angles C4'-P-C4' energy: -73.829
flat angles P-C4'-P energy: -55.784
tors. eta vs tors. theta energy: -67.199
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: 1, replica: 3
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1758.519957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1758.519957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.504476 (E_RNA)
where:
Base-Base interactions energy: -1216.947
where: short stacking energy: -526.735
Base-Backbone interact. energy: -1.293
local terms energy: -542.264240
where:
bonds (distance) C4'-P energy: -98.666
bonds (distance) P-C4' energy: -83.187
flat angles C4'-P-C4' energy: -114.686
flat angles P-C4'-P energy: -81.803
tors. eta vs tors. theta energy: -163.923
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: 2, replica: 10
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1615.525647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.525647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.582732 (E_RNA)
where:
Base-Base interactions energy: -1091.871
where: short stacking energy: -489.111
Base-Backbone interact. energy: -1.236
local terms energy: -523.475450
where:
bonds (distance) C4'-P energy: -94.135
bonds (distance) P-C4' energy: -89.532
flat angles C4'-P-C4' energy: -113.676
flat angles P-C4'-P energy: -73.952
tors. eta vs tors. theta energy: -152.179
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: 3, replica: 8
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1620.254913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.254913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.506445 (E_RNA)
where:
Base-Base interactions energy: -1110.968
where: short stacking energy: -486.193
Base-Backbone interact. energy: -0.598
local terms energy: -509.940552
where:
bonds (distance) C4'-P energy: -95.835
bonds (distance) P-C4' energy: -91.765
flat angles C4'-P-C4' energy: -100.507
flat angles P-C4'-P energy: -67.860
tors. eta vs tors. theta energy: -153.974
Dist. restrs. and SS energy: 1.252 (S_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: 338
Temperature: 1.050000
Total energy: -1480.353733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.353733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.897152 (E_RNA)
where:
Base-Base interactions energy: -1023.334
where: short stacking energy: -444.593
Base-Backbone interact. energy: -0.623
local terms energy: -458.939780
where:
bonds (distance) C4'-P energy: -93.408
bonds (distance) P-C4' energy: -80.517
flat angles C4'-P-C4' energy: -98.007
flat angles P-C4'-P energy: -58.739
tors. eta vs tors. theta energy: -128.269
Dist. restrs. and SS energy: 2.543 (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: 1
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1367.937841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.937841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.943516 (E_RNA)
where:
Base-Base interactions energy: -947.245
where: short stacking energy: -374.204
Base-Backbone interact. energy: -3.150
local terms energy: -418.548554
where:
bonds (distance) C4'-P energy: -78.271
bonds (distance) P-C4' energy: -84.460
flat angles C4'-P-C4' energy: -99.304
flat angles P-C4'-P energy: -58.805
tors. eta vs tors. theta energy: -97.709
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: 6, replica: 4
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1278.621991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.621991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.930908 (E_RNA)
where:
Base-Base interactions energy: -870.190
where: short stacking energy: -350.415
Base-Backbone interact. energy: -0.611
local terms energy: -409.129665
where:
bonds (distance) C4'-P energy: -88.265
bonds (distance) P-C4' energy: -67.312
flat angles C4'-P-C4' energy: -98.431
flat angles P-C4'-P energy: -62.055
tors. eta vs tors. theta energy: -93.066
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: 7, replica: 6
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -1163.618383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.618383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.675818 (E_RNA)
where:
Base-Base interactions energy: -753.467
where: short stacking energy: -332.069
Base-Backbone interact. energy: 2.667
local terms energy: -414.876634
where:
bonds (distance) C4'-P energy: -81.086
bonds (distance) P-C4' energy: -90.038
flat angles C4'-P-C4' energy: -93.362
flat angles P-C4'-P energy: -65.836
tors. eta vs tors. theta energy: -84.554
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: 8, replica: 2
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -1197.595577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.595577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.148412 (E_RNA)
where:
Base-Base interactions energy: -787.257
where: short stacking energy: -329.780
Base-Backbone interact. energy: 3.442
local terms energy: -416.334154
where:
bonds (distance) C4'-P energy: -88.193
bonds (distance) P-C4' energy: -79.243
flat angles C4'-P-C4' energy: -100.403
flat angles P-C4'-P energy: -55.770
tors. eta vs tors. theta energy: -92.725
Dist. restrs. and SS energy: 2.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -1101.119140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.119140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.608978 (E_RNA)
where:
Base-Base interactions energy: -726.736
where: short stacking energy: -311.131
Base-Backbone interact. energy: -1.303
local terms energy: -374.570277
where:
bonds (distance) C4'-P energy: -76.369
bonds (distance) P-C4' energy: -90.406
flat angles C4'-P-C4' energy: -87.301
flat angles P-C4'-P energy: -35.089
tors. eta vs tors. theta energy: -85.405
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: 7
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -1003.781753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.781753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.986521 (E_RNA)
where:
Base-Base interactions energy: -679.150
where: short stacking energy: -302.509
Base-Backbone interact. energy: 7.351
local terms energy: -334.187128
where:
bonds (distance) C4'-P energy: -66.126
bonds (distance) P-C4' energy: -81.605
flat angles C4'-P-C4' energy: -81.874
flat angles P-C4'-P energy: -44.088
tors. eta vs tors. theta energy: -60.494
Dist. restrs. and SS energy: 2.205 (S_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: 339
Temperature: 0.900000
Total energy: -1748.068008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1748.068008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.265216 (E_RNA)
where:
Base-Base interactions energy: -1209.267
where: short stacking energy: -521.473
Base-Backbone interact. energy: -1.184
local terms energy: -538.814169
where:
bonds (distance) C4'-P energy: -90.747
bonds (distance) P-C4' energy: -95.315
flat angles C4'-P-C4' energy: -107.954
flat angles P-C4'-P energy: -76.157
tors. eta vs tors. theta energy: -168.642
Dist. restrs. and SS energy: 1.197 (S_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: 339
Temperature: 0.950000
Total energy: -1639.502827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.502827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.115957 (E_RNA)
where:
Base-Base interactions energy: -1094.016
where: short stacking energy: -479.253
Base-Backbone interact. energy: -0.374
local terms energy: -545.725834
where:
bonds (distance) C4'-P energy: -94.499
bonds (distance) P-C4' energy: -103.279
flat angles C4'-P-C4' energy: -120.617
flat angles P-C4'-P energy: -79.633
tors. eta vs tors. theta energy: -147.698
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: 3, replica: 8
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1624.104610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.104610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.993388 (E_RNA)
where:
Base-Base interactions energy: -1115.490
where: short stacking energy: -479.746
Base-Backbone interact. energy: -0.884
local terms energy: -509.618866
where:
bonds (distance) C4'-P energy: -86.963
bonds (distance) P-C4' energy: -104.309
flat angles C4'-P-C4' energy: -99.834
flat angles P-C4'-P energy: -77.726
tors. eta vs tors. theta energy: -140.787
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: 4, replica: 9
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1509.953934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.953934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.274629 (E_RNA)
where:
Base-Base interactions energy: -1035.664
where: short stacking energy: -434.037
Base-Backbone interact. energy: -0.651
local terms energy: -474.959261
where:
bonds (distance) C4'-P energy: -84.191
bonds (distance) P-C4' energy: -76.253
flat angles C4'-P-C4' energy: -102.475
flat angles P-C4'-P energy: -77.559
tors. eta vs tors. theta energy: -134.481
Dist. restrs. and SS energy: 1.321 (S_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: 339
Temperature: 1.100000
Total energy: -1352.384528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.384528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.235497 (E_RNA)
where:
Base-Base interactions energy: -902.855
where: short stacking energy: -388.549
Base-Backbone interact. energy: -1.016
local terms energy: -449.364734
where:
bonds (distance) C4'-P energy: -96.876
bonds (distance) P-C4' energy: -88.162
flat angles C4'-P-C4' energy: -97.305
flat angles P-C4'-P energy: -55.445
tors. eta vs tors. theta energy: -111.576
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: 6, replica: 4
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1296.562073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.562073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.816943 (E_RNA)
where:
Base-Base interactions energy: -865.270
where: short stacking energy: -366.521
Base-Backbone interact. energy: -0.665
local terms energy: -431.881347
where:
bonds (distance) C4'-P energy: -86.890
bonds (distance) P-C4' energy: -82.143
flat angles C4'-P-C4' energy: -106.591
flat angles P-C4'-P energy: -55.233
tors. eta vs tors. theta energy: -101.024
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: 7, replica: 6
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -1185.782979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.782979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.892615 (E_RNA)
where:
Base-Base interactions energy: -785.648
where: short stacking energy: -327.227
Base-Backbone interact. energy: -0.813
local terms energy: -401.431354
where:
bonds (distance) C4'-P energy: -90.503
bonds (distance) P-C4' energy: -81.251
flat angles C4'-P-C4' energy: -80.719
flat angles P-C4'-P energy: -49.027
tors. eta vs tors. theta energy: -99.932
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: 8, replica: 2
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -1183.068462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.068462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.117958 (E_RNA)
where:
Base-Base interactions energy: -777.903
where: short stacking energy: -319.654
Base-Backbone interact. energy: -2.988
local terms energy: -403.227129
where:
bonds (distance) C4'-P energy: -65.334
bonds (distance) P-C4' energy: -90.042
flat angles C4'-P-C4' energy: -96.767
flat angles P-C4'-P energy: -58.042
tors. eta vs tors. theta energy: -93.043
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: 9, replica: 5
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -1084.159716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.159716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.867861 (E_RNA)
where:
Base-Base interactions energy: -710.752
where: short stacking energy: -327.491
Base-Backbone interact. energy: 2.328
local terms energy: -377.444380
where:
bonds (distance) C4'-P energy: -67.837
bonds (distance) P-C4' energy: -79.324
flat angles C4'-P-C4' energy: -90.058
flat angles P-C4'-P energy: -51.654
tors. eta vs tors. theta energy: -88.571
Dist. restrs. and SS energy: 1.708 (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: 7
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -1005.534173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.534173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.337535 (E_RNA)
where:
Base-Base interactions energy: -655.433
where: short stacking energy: -286.781
Base-Backbone interact. energy: -1.984
local terms energy: -349.920680
where:
bonds (distance) C4'-P energy: -86.869
bonds (distance) P-C4' energy: -73.896
flat angles C4'-P-C4' energy: -82.638
flat angles P-C4'-P energy: -51.526
tors. eta vs tors. theta energy: -54.992
Dist. restrs. and SS energy: 1.803 (S_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: 340
Temperature: 0.900000
Total energy: -1737.260404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.260404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.667290 (E_RNA)
where:
Base-Base interactions energy: -1177.744
where: short stacking energy: -523.091
Base-Backbone interact. energy: -3.590
local terms energy: -557.333261
where:
bonds (distance) C4'-P energy: -97.724
bonds (distance) P-C4' energy: -81.473
flat angles C4'-P-C4' energy: -121.293
flat angles P-C4'-P energy: -89.051
tors. eta vs tors. theta energy: -167.793
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: 2, replica: 10
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1647.017222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.017222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.431596 (E_RNA)
where:
Base-Base interactions energy: -1127.489
where: short stacking energy: -500.932
Base-Backbone interact. energy: -1.405
local terms energy: -519.537536
where:
bonds (distance) C4'-P energy: -91.565
bonds (distance) P-C4' energy: -92.487
flat angles C4'-P-C4' energy: -113.007
flat angles P-C4'-P energy: -65.401
tors. eta vs tors. theta energy: -157.078
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: 3, replica: 8
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1570.014644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.014644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.222675 (E_RNA)
where:
Base-Base interactions energy: -1075.208
where: short stacking energy: -462.165
Base-Backbone interact. energy: -1.008
local terms energy: -495.007012
where:
bonds (distance) C4'-P energy: -97.957
bonds (distance) P-C4' energy: -99.556
flat angles C4'-P-C4' energy: -92.939
flat angles P-C4'-P energy: -65.007
tors. eta vs tors. theta energy: -139.549
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: 4, replica: 9
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1476.219089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.219089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.291602 (E_RNA)
where:
Base-Base interactions energy: -993.862
where: short stacking energy: -455.159
Base-Backbone interact. energy: -0.998
local terms energy: -482.431835
where:
bonds (distance) C4'-P energy: -93.484
bonds (distance) P-C4' energy: -91.976
flat angles C4'-P-C4' energy: -94.393
flat angles P-C4'-P energy: -64.532
tors. eta vs tors. theta energy: -138.047
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: 5, replica: 4
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1366.371843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.371843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.670881 (E_RNA)
where:
Base-Base interactions energy: -911.560
where: short stacking energy: -429.837
Base-Backbone interact. energy: -0.889
local terms energy: -455.221851
where:
bonds (distance) C4'-P energy: -92.352
bonds (distance) P-C4' energy: -81.762
flat angles C4'-P-C4' energy: -90.630
flat angles P-C4'-P energy: -64.644
tors. eta vs tors. theta energy: -125.834
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: 6, replica: 1
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -1299.325474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.325474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.725404 (E_RNA)
where:
Base-Base interactions energy: -888.671
where: short stacking energy: -378.995
Base-Backbone interact. energy: -0.319
local terms energy: -411.736205
where:
bonds (distance) C4'-P energy: -88.293
bonds (distance) P-C4' energy: -79.978
flat angles C4'-P-C4' energy: -77.372
flat angles P-C4'-P energy: -64.301
tors. eta vs tors. theta energy: -101.792
Dist. restrs. and SS energy: 1.400 (S_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: 340
Temperature: 1.200000
Total energy: -1201.463849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.463849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.969209 (E_RNA)
where:
Base-Base interactions energy: -774.451
where: short stacking energy: -352.005
Base-Backbone interact. energy: 0.252
local terms energy: -428.769819
where:
bonds (distance) C4'-P energy: -70.553
bonds (distance) P-C4' energy: -96.357
flat angles C4'-P-C4' energy: -95.369
flat angles P-C4'-P energy: -62.712
tors. eta vs tors. theta energy: -103.779
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: 8, replica: 2
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -1238.047528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.047528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.907068 (E_RNA)
where:
Base-Base interactions energy: -817.506
where: short stacking energy: -337.150
Base-Backbone interact. energy: -3.286
local terms energy: -419.114748
where:
bonds (distance) C4'-P energy: -75.311
bonds (distance) P-C4' energy: -90.908
flat angles C4'-P-C4' energy: -89.444
flat angles P-C4'-P energy: -68.564
tors. eta vs tors. theta energy: -94.887
Dist. restrs. and SS energy: 1.860 (S_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: 340
Temperature: 1.300000
Total energy: -1091.252622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.252622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.386833 (E_RNA)
where:
Base-Base interactions energy: -725.937
where: short stacking energy: -319.189
Base-Backbone interact. energy: -0.714
local terms energy: -365.735583
where:
bonds (distance) C4'-P energy: -60.805
bonds (distance) P-C4' energy: -83.939
flat angles C4'-P-C4' energy: -73.925
flat angles P-C4'-P energy: -60.904
tors. eta vs tors. theta energy: -86.162
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: 10, replica: 5
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -1049.238133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.238133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.694696 (E_RNA)
where:
Base-Base interactions energy: -693.087
where: short stacking energy: -305.481
Base-Backbone interact. energy: -0.112
local terms energy: -358.495506
where:
bonds (distance) C4'-P energy: -79.531
bonds (distance) P-C4' energy: -73.919
flat angles C4'-P-C4' energy: -80.228
flat angles P-C4'-P energy: -62.829
tors. eta vs tors. theta energy: -61.988
Dist. restrs. and SS energy: 2.457 (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: 3
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1728.306345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.306345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.522108 (E_RNA)
where:
Base-Base interactions energy: -1181.962
where: short stacking energy: -504.091
Base-Backbone interact. energy: -1.625
local terms energy: -544.935535
where:
bonds (distance) C4'-P energy: -103.618
bonds (distance) P-C4' energy: -94.091
flat angles C4'-P-C4' energy: -116.347
flat angles P-C4'-P energy: -74.422
tors. eta vs tors. theta energy: -156.458
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: 2, replica: 10
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1659.586787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.586787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.932146 (E_RNA)
where:
Base-Base interactions energy: -1128.407
where: short stacking energy: -499.686
Base-Backbone interact. energy: 0.615
local terms energy: -533.139939
where:
bonds (distance) C4'-P energy: -94.336
bonds (distance) P-C4' energy: -96.891
flat angles C4'-P-C4' energy: -113.297
flat angles P-C4'-P energy: -75.407
tors. eta vs tors. theta energy: -153.209
Dist. restrs. and SS energy: 1.345 (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: 8
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1581.190615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.190615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.692349 (E_RNA)
where:
Base-Base interactions energy: -1087.279
where: short stacking energy: -465.524
Base-Backbone interact. energy: -0.211
local terms energy: -495.201661
where:
bonds (distance) C4'-P energy: -79.309
bonds (distance) P-C4' energy: -96.254
flat angles C4'-P-C4' energy: -106.797
flat angles P-C4'-P energy: -72.105
tors. eta vs tors. theta energy: -140.735
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: 9
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1500.261587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.261587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.209573 (E_RNA)
where:
Base-Base interactions energy: -1030.124
where: short stacking energy: -435.520
Base-Backbone interact. energy: -1.232
local terms energy: -469.853317
where:
bonds (distance) C4'-P energy: -79.196
bonds (distance) P-C4' energy: -93.813
flat angles C4'-P-C4' energy: -103.187
flat angles P-C4'-P energy: -68.832
tors. eta vs tors. theta energy: -124.826
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: 5, replica: 4
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1337.355940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.355940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.446047 (E_RNA)
where:
Base-Base interactions energy: -890.864
where: short stacking energy: -386.204
Base-Backbone interact. energy: -1.515
local terms energy: -446.066089
where:
bonds (distance) C4'-P energy: -94.046
bonds (distance) P-C4' energy: -91.376
flat angles C4'-P-C4' energy: -98.106
flat angles P-C4'-P energy: -56.093
tors. eta vs tors. theta energy: -106.445
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: 6, replica: 1
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -1285.789917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.789917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.423371 (E_RNA)
where:
Base-Base interactions energy: -857.279
where: short stacking energy: -349.453
Base-Backbone interact. energy: -0.118
local terms energy: -429.026107
where:
bonds (distance) C4'-P energy: -84.400
bonds (distance) P-C4' energy: -87.750
flat angles C4'-P-C4' energy: -87.853
flat angles P-C4'-P energy: -68.849
tors. eta vs tors. theta energy: -100.173
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: 7, replica: 6
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -1177.022390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.022390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.331970 (E_RNA)
where:
Base-Base interactions energy: -787.066
where: short stacking energy: -349.573
Base-Backbone interact. energy: 3.288
local terms energy: -395.553476
where:
bonds (distance) C4'-P energy: -79.057
bonds (distance) P-C4' energy: -80.875
flat angles C4'-P-C4' energy: -81.762
flat angles P-C4'-P energy: -63.463
tors. eta vs tors. theta energy: -90.397
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: 8, replica: 2
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -1190.616949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.616949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.474922 (E_RNA)
where:
Base-Base interactions energy: -802.520
where: short stacking energy: -332.291
Base-Backbone interact. energy: 1.431
local terms energy: -391.386025
where:
bonds (distance) C4'-P energy: -81.052
bonds (distance) P-C4' energy: -83.779
flat angles C4'-P-C4' energy: -90.651
flat angles P-C4'-P energy: -48.258
tors. eta vs tors. theta energy: -87.647
Dist. restrs. and SS energy: 1.858 (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: 7
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -1095.275313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.275313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.530266 (E_RNA)
where:
Base-Base interactions energy: -717.235
where: short stacking energy: -292.853
Base-Backbone interact. energy: 2.847
local terms energy: -382.141808
where:
bonds (distance) C4'-P energy: -80.334
bonds (distance) P-C4' energy: -75.171
flat angles C4'-P-C4' energy: -86.625
flat angles P-C4'-P energy: -63.827
tors. eta vs tors. theta energy: -76.186
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: 10, replica: 5
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -1068.559080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.559080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.624851 (E_RNA)
where:
Base-Base interactions energy: -705.307
where: short stacking energy: -314.561
Base-Backbone interact. energy: 0.951
local terms energy: -365.268552
where:
bonds (distance) C4'-P energy: -68.707
bonds (distance) P-C4' energy: -83.312
flat angles C4'-P-C4' energy: -78.628
flat angles P-C4'-P energy: -56.707
tors. eta vs tors. theta energy: -77.914
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: 1, replica: 3
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1762.979622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.979622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.815448 (E_RNA)
where:
Base-Base interactions energy: -1197.610
where: short stacking energy: -524.413
Base-Backbone interact. energy: -1.782
local terms energy: -564.423469
where:
bonds (distance) C4'-P energy: -107.213
bonds (distance) P-C4' energy: -95.667
flat angles C4'-P-C4' energy: -120.184
flat angles P-C4'-P energy: -79.202
tors. eta vs tors. theta energy: -162.157
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: 2, replica: 10
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1653.807420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.807420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.806272 (E_RNA)
where:
Base-Base interactions energy: -1127.147
where: short stacking energy: -486.642
Base-Backbone interact. energy: 1.469
local terms energy: -529.128161
where:
bonds (distance) C4'-P energy: -93.422
bonds (distance) P-C4' energy: -100.566
flat angles C4'-P-C4' energy: -101.852
flat angles P-C4'-P energy: -76.119
tors. eta vs tors. theta energy: -157.170
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: 3, replica: 8
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1619.060445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.060445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.858797 (E_RNA)
where:
Base-Base interactions energy: -1120.561
where: short stacking energy: -480.961
Base-Backbone interact. energy: -0.283
local terms energy: -500.014901
where:
bonds (distance) C4'-P energy: -97.748
bonds (distance) P-C4' energy: -88.097
flat angles C4'-P-C4' energy: -105.964
flat angles P-C4'-P energy: -61.637
tors. eta vs tors. theta energy: -146.570
Dist. restrs. and SS energy: 1.798 (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: 9
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1525.599957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.599957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.911127 (E_RNA)
where:
Base-Base interactions energy: -1041.741
where: short stacking energy: -448.118
Base-Backbone interact. energy: -1.767
local terms energy: -483.403350
where:
bonds (distance) C4'-P energy: -92.641
bonds (distance) P-C4' energy: -83.549
flat angles C4'-P-C4' energy: -99.851
flat angles P-C4'-P energy: -66.698
tors. eta vs tors. theta energy: -140.665
Dist. restrs. and SS energy: 1.311 (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: 4
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1332.320220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.320220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.212362 (E_RNA)
where:
Base-Base interactions energy: -896.128
where: short stacking energy: -382.598
Base-Backbone interact. energy: -1.679
local terms energy: -435.405048
where:
bonds (distance) C4'-P energy: -80.636
bonds (distance) P-C4' energy: -95.536
flat angles C4'-P-C4' energy: -89.771
flat angles P-C4'-P energy: -59.232
tors. eta vs tors. theta energy: -110.230
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: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1309.862002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.862002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.377279 (E_RNA)
where:
Base-Base interactions energy: -889.989
where: short stacking energy: -385.315
Base-Backbone interact. energy: 1.965
local terms energy: -423.353559
where:
bonds (distance) C4'-P energy: -79.631
bonds (distance) P-C4' energy: -86.456
flat angles C4'-P-C4' energy: -84.493
flat angles P-C4'-P energy: -72.157
tors. eta vs tors. theta energy: -100.617
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: 2
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -1241.254109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.003611 (E_RNA)
where:
Base-Base interactions energy: -822.621
where: short stacking energy: -348.612
Base-Backbone interact. energy: -0.601
local terms energy: -419.781770
where:
bonds (distance) C4'-P energy: -86.636
bonds (distance) P-C4' energy: -76.587
flat angles C4'-P-C4' energy: -95.761
flat angles P-C4'-P energy: -56.580
tors. eta vs tors. theta energy: -104.217
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: 6
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -1125.664838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.664838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.950601 (E_RNA)
where:
Base-Base interactions energy: -729.655
where: short stacking energy: -332.149
Base-Backbone interact. energy: -2.581
local terms energy: -394.714496
where:
bonds (distance) C4'-P energy: -74.813
bonds (distance) P-C4' energy: -78.840
flat angles C4'-P-C4' energy: -85.282
flat angles P-C4'-P energy: -59.059
tors. eta vs tors. theta energy: -96.721
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: 9, replica: 7
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -1108.124930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.124930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.274619 (E_RNA)
where:
Base-Base interactions energy: -729.451
where: short stacking energy: -292.386
Base-Backbone interact. energy: -0.317
local terms energy: -379.506909
where:
bonds (distance) C4'-P energy: -71.822
bonds (distance) P-C4' energy: -73.519
flat angles C4'-P-C4' energy: -92.191
flat angles P-C4'-P energy: -62.821
tors. eta vs tors. theta energy: -79.153
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -1061.986049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.986049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.266380 (E_RNA)
where:
Base-Base interactions energy: -678.630
where: short stacking energy: -302.409
Base-Backbone interact. energy: -1.191
local terms energy: -383.445336
where:
bonds (distance) C4'-P energy: -81.653
bonds (distance) P-C4' energy: -79.579
flat angles C4'-P-C4' energy: -75.586
flat angles P-C4'-P energy: -70.029
tors. eta vs tors. theta energy: -76.598
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: 1, replica: 3
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1745.725465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.725465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.644851 (E_RNA)
where:
Base-Base interactions energy: -1210.290
where: short stacking energy: -527.696
Base-Backbone interact. energy: -2.492
local terms energy: -533.863220
where:
bonds (distance) C4'-P energy: -91.011
bonds (distance) P-C4' energy: -94.787
flat angles C4'-P-C4' energy: -108.346
flat angles P-C4'-P energy: -75.243
tors. eta vs tors. theta energy: -164.476
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: 2, replica: 8
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1649.995578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.995578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.574525 (E_RNA)
where:
Base-Base interactions energy: -1138.534
where: short stacking energy: -508.943
Base-Backbone interact. energy: 0.563
local terms energy: -512.602916
where:
bonds (distance) C4'-P energy: -92.841
bonds (distance) P-C4' energy: -88.078
flat angles C4'-P-C4' energy: -107.809
flat angles P-C4'-P energy: -67.091
tors. eta vs tors. theta energy: -156.784
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: 3, replica: 10
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1601.275629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.275629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.869651 (E_RNA)
where:
Base-Base interactions energy: -1093.477
where: short stacking energy: -469.616
Base-Backbone interact. energy: -1.284
local terms energy: -509.108529
where:
bonds (distance) C4'-P energy: -93.437
bonds (distance) P-C4' energy: -88.537
flat angles C4'-P-C4' energy: -100.574
flat angles P-C4'-P energy: -71.096
tors. eta vs tors. theta energy: -155.466
Dist. restrs. and SS energy: 2.594 (S_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: 343
Temperature: 1.050000
Total energy: -1502.197613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.197613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.828240 (E_RNA)
where:
Base-Base interactions energy: -1027.686
where: short stacking energy: -435.221
Base-Backbone interact. energy: -1.386
local terms energy: -473.756313
where:
bonds (distance) C4'-P energy: -84.767
bonds (distance) P-C4' energy: -81.690
flat angles C4'-P-C4' energy: -109.283
flat angles P-C4'-P energy: -70.542
tors. eta vs tors. theta energy: -127.473
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: 5, replica: 4
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1336.616020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.616020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.423439 (E_RNA)
where:
Base-Base interactions energy: -885.511
where: short stacking energy: -381.277
Base-Backbone interact. energy: 5.011
local terms energy: -457.923650
where:
bonds (distance) C4'-P energy: -83.142
bonds (distance) P-C4' energy: -90.787
flat angles C4'-P-C4' energy: -94.806
flat angles P-C4'-P energy: -71.849
tors. eta vs tors. theta energy: -117.339
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: 6, replica: 1
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -1370.109374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.109374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.090712 (E_RNA)
where:
Base-Base interactions energy: -918.671
where: short stacking energy: -386.586
Base-Backbone interact. energy: -1.785
local terms energy: -450.634832
where:
bonds (distance) C4'-P energy: -96.241
bonds (distance) P-C4' energy: -84.564
flat angles C4'-P-C4' energy: -103.399
flat angles P-C4'-P energy: -53.785
tors. eta vs tors. theta energy: -112.645
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: 7, replica: 2
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -1227.303402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.303402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.371352 (E_RNA)
where:
Base-Base interactions energy: -818.737
where: short stacking energy: -352.647
Base-Backbone interact. energy: -2.116
local terms energy: -408.518545
where:
bonds (distance) C4'-P energy: -80.399
bonds (distance) P-C4' energy: -76.595
flat angles C4'-P-C4' energy: -99.528
flat angles P-C4'-P energy: -56.788
tors. eta vs tors. theta energy: -95.209
Dist. restrs. and SS energy: 2.068 (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: 343
Temperature: 1.250000
Total energy: -1132.741106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.741106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.075076 (E_RNA)
where:
Base-Base interactions energy: -750.974
where: short stacking energy: -318.730
Base-Backbone interact. energy: -2.412
local terms energy: -380.689610
where:
bonds (distance) C4'-P energy: -69.041
bonds (distance) P-C4' energy: -86.794
flat angles C4'-P-C4' energy: -92.531
flat angles P-C4'-P energy: -48.451
tors. eta vs tors. theta energy: -83.872
Dist. restrs. and SS energy: 1.334 (S_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: 343
Temperature: 1.300000
Total energy: -1077.543584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.543584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.138863 (E_RNA)
where:
Base-Base interactions energy: -697.500
where: short stacking energy: -282.029
Base-Backbone interact. energy: 1.713
local terms energy: -383.351782
where:
bonds (distance) C4'-P energy: -95.115
bonds (distance) P-C4' energy: -88.865
flat angles C4'-P-C4' energy: -74.444
flat angles P-C4'-P energy: -53.604
tors. eta vs tors. theta energy: -71.323
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: 10, replica: 5
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -1057.322251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.322251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.206062 (E_RNA)
where:
Base-Base interactions energy: -693.897
where: short stacking energy: -267.241
Base-Backbone interact. energy: 3.717
local terms energy: -368.025624
where:
bonds (distance) C4'-P energy: -80.189
bonds (distance) P-C4' energy: -82.973
flat angles C4'-P-C4' energy: -78.789
flat angles P-C4'-P energy: -51.430
tors. eta vs tors. theta energy: -74.644
Dist. restrs. and SS energy: 0.884 (S_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: 344
Temperature: 0.900000
Total energy: -1733.122935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1733.122935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.426265 (E_RNA)
where:
Base-Base interactions energy: -1201.360
where: short stacking energy: -516.987
Base-Backbone interact. energy: -2.197
local terms energy: -530.869667
where:
bonds (distance) C4'-P energy: -90.332
bonds (distance) P-C4' energy: -100.598
flat angles C4'-P-C4' energy: -110.155
flat angles P-C4'-P energy: -67.163
tors. eta vs tors. theta energy: -162.622
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: 2, replica: 8
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1666.579733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.579733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.745631 (E_RNA)
where:
Base-Base interactions energy: -1152.708
where: short stacking energy: -494.340
Base-Backbone interact. energy: -3.024
local terms energy: -512.013193
where:
bonds (distance) C4'-P energy: -90.828
bonds (distance) P-C4' energy: -91.764
flat angles C4'-P-C4' energy: -102.754
flat angles P-C4'-P energy: -70.224
tors. eta vs tors. theta energy: -156.444
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: 3, replica: 10
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1586.749221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.749221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.694752 (E_RNA)
where:
Base-Base interactions energy: -1084.838
where: short stacking energy: -450.141
Base-Backbone interact. energy: -0.430
local terms energy: -502.426292
where:
bonds (distance) C4'-P energy: -88.123
bonds (distance) P-C4' energy: -99.614
flat angles C4'-P-C4' energy: -100.115
flat angles P-C4'-P energy: -75.521
tors. eta vs tors. theta energy: -139.054
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: 4, replica: 9
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1510.873888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.873888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.293365 (E_RNA)
where:
Base-Base interactions energy: -1018.572
where: short stacking energy: -459.695
Base-Backbone interact. energy: 0.183
local terms energy: -493.904343
where:
bonds (distance) C4'-P energy: -80.036
bonds (distance) P-C4' energy: -90.978
flat angles C4'-P-C4' energy: -107.520
flat angles P-C4'-P energy: -74.692
tors. eta vs tors. theta energy: -140.678
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: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1378.890337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.890337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.794263 (E_RNA)
where:
Base-Base interactions energy: -943.368
where: short stacking energy: -423.255
Base-Backbone interact. energy: -0.352
local terms energy: -437.074328
where:
bonds (distance) C4'-P energy: -73.823
bonds (distance) P-C4' energy: -78.887
flat angles C4'-P-C4' energy: -93.886
flat angles P-C4'-P energy: -63.925
tors. eta vs tors. theta energy: -126.553
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: 6, replica: 4
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -1301.500802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.500802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.745610 (E_RNA)
where:
Base-Base interactions energy: -842.392
where: short stacking energy: -354.229
Base-Backbone interact. energy: -0.607
local terms energy: -460.746845
where:
bonds (distance) C4'-P energy: -100.479
bonds (distance) P-C4' energy: -103.304
flat angles C4'-P-C4' energy: -97.563
flat angles P-C4'-P energy: -53.818
tors. eta vs tors. theta energy: -105.582
Dist. restrs. and SS energy: 2.245 (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: 344
Temperature: 1.200000
Total energy: -1233.854829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.854829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.503772 (E_RNA)
where:
Base-Base interactions energy: -821.101
where: short stacking energy: -327.831
Base-Backbone interact. energy: 0.858
local terms energy: -416.260154
where:
bonds (distance) C4'-P energy: -81.052
bonds (distance) P-C4' energy: -84.756
flat angles C4'-P-C4' energy: -83.475
flat angles P-C4'-P energy: -70.686
tors. eta vs tors. theta energy: -96.292
Dist. restrs. and SS energy: 2.649 (S_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: -1126.616269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.616269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.277451 (E_RNA)
where:
Base-Base interactions energy: -742.909
where: short stacking energy: -318.216
Base-Backbone interact. energy: 1.105
local terms energy: -387.473144
where:
bonds (distance) C4'-P energy: -68.938
bonds (distance) P-C4' energy: -84.694
flat angles C4'-P-C4' energy: -93.979
flat angles P-C4'-P energy: -58.792
tors. eta vs tors. theta energy: -81.069
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: 5
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -1107.100166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.100166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.002496 (E_RNA)
where:
Base-Base interactions energy: -736.080
where: short stacking energy: -321.228
Base-Backbone interact. energy: 1.770
local terms energy: -374.692344
where:
bonds (distance) C4'-P energy: -77.756
bonds (distance) P-C4' energy: -72.053
flat angles C4'-P-C4' energy: -97.729
flat angles P-C4'-P energy: -45.754
tors. eta vs tors. theta energy: -81.400
Dist. restrs. and SS energy: 1.902 (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: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -1067.852417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.852417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.823681 (E_RNA)
where:
Base-Base interactions energy: -703.133
where: short stacking energy: -281.511
Base-Backbone interact. energy: -1.459
local terms energy: -366.232180
where:
bonds (distance) C4'-P energy: -83.275
bonds (distance) P-C4' energy: -79.220
flat angles C4'-P-C4' energy: -75.523
flat angles P-C4'-P energy: -56.828
tors. eta vs tors. theta energy: -71.387
Dist. restrs. and SS energy: 2.971 (S_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: 345
Temperature: 0.900000
Total energy: -1741.490628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.490628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1742.634016 (E_RNA)
where:
Base-Base interactions energy: -1203.925
where: short stacking energy: -536.187
Base-Backbone interact. energy: -1.102
local terms energy: -537.606762
where:
bonds (distance) C4'-P energy: -88.573
bonds (distance) P-C4' energy: -98.392
flat angles C4'-P-C4' energy: -109.704
flat angles P-C4'-P energy: -80.683
tors. eta vs tors. theta energy: -160.255
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: 2, replica: 8
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1676.969334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.969334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.124645 (E_RNA)
where:
Base-Base interactions energy: -1153.903
where: short stacking energy: -490.380
Base-Backbone interact. energy: -2.034
local terms energy: -521.188468
where:
bonds (distance) C4'-P energy: -94.648
bonds (distance) P-C4' energy: -102.899
flat angles C4'-P-C4' energy: -102.926
flat angles P-C4'-P energy: -70.865
tors. eta vs tors. theta energy: -149.850
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: 10
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1603.208172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.208172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.432572 (E_RNA)
where:
Base-Base interactions energy: -1089.421
where: short stacking energy: -477.954
Base-Backbone interact. energy: 0.376
local terms energy: -516.387002
where:
bonds (distance) C4'-P energy: -105.484
bonds (distance) P-C4' energy: -97.032
flat angles C4'-P-C4' energy: -107.157
flat angles P-C4'-P energy: -62.817
tors. eta vs tors. theta energy: -143.897
Dist. restrs. and SS energy: 2.224 (S_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: 345
Temperature: 1.050000
Total energy: -1477.278108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.278108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.056257 (E_RNA)
where:
Base-Base interactions energy: -994.255
where: short stacking energy: -433.447
Base-Backbone interact. energy: 1.124
local terms energy: -484.924994
where:
bonds (distance) C4'-P energy: -100.254
bonds (distance) P-C4' energy: -90.203
flat angles C4'-P-C4' energy: -107.407
flat angles P-C4'-P energy: -64.358
tors. eta vs tors. theta energy: -122.703
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: 1
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1389.616538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.616538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.200891 (E_RNA)
where:
Base-Base interactions energy: -949.002
where: short stacking energy: -396.985
Base-Backbone interact. energy: 0.992
local terms energy: -442.190838
where:
bonds (distance) C4'-P energy: -84.300
bonds (distance) P-C4' energy: -91.682
flat angles C4'-P-C4' energy: -94.429
flat angles P-C4'-P energy: -60.888
tors. eta vs tors. theta energy: -110.893
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: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -1309.743024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.743024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.964866 (E_RNA)
where:
Base-Base interactions energy: -887.540
where: short stacking energy: -399.244
Base-Backbone interact. energy: -1.421
local terms energy: -422.003606
where:
bonds (distance) C4'-P energy: -83.030
bonds (distance) P-C4' energy: -90.244
flat angles C4'-P-C4' energy: -92.181
flat angles P-C4'-P energy: -43.297
tors. eta vs tors. theta energy: -113.252
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: 4
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -1240.103719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.103719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.223498 (E_RNA)
where:
Base-Base interactions energy: -828.892
where: short stacking energy: -357.552
Base-Backbone interact. energy: -1.219
local terms energy: -412.112212
where:
bonds (distance) C4'-P energy: -78.333
bonds (distance) P-C4' energy: -87.959
flat angles C4'-P-C4' energy: -97.456
flat angles P-C4'-P energy: -59.901
tors. eta vs tors. theta energy: -88.463
Dist. restrs. and SS energy: 2.120 (S_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: 345
Temperature: 1.250000
Total energy: -1084.583327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.583327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.593609 (E_RNA)
where:
Base-Base interactions energy: -713.638
where: short stacking energy: -322.149
Base-Backbone interact. energy: -1.185
local terms energy: -370.770906
where:
bonds (distance) C4'-P energy: -62.751
bonds (distance) P-C4' energy: -89.566
flat angles C4'-P-C4' energy: -77.145
flat angles P-C4'-P energy: -63.037
tors. eta vs tors. theta energy: -78.272
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: 9, replica: 6
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -1075.709341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.709341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.015660 (E_RNA)
where:
Base-Base interactions energy: -716.401
where: short stacking energy: -302.340
Base-Backbone interact. energy: 1.717
local terms energy: -362.331257
where:
bonds (distance) C4'-P energy: -82.101
bonds (distance) P-C4' energy: -86.284
flat angles C4'-P-C4' energy: -72.392
flat angles P-C4'-P energy: -43.844
tors. eta vs tors. theta energy: -77.710
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: 10, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -1067.800126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.800126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.482432 (E_RNA)
where:
Base-Base interactions energy: -697.515
where: short stacking energy: -262.020
Base-Backbone interact. energy: 1.836
local terms energy: -373.803509
where:
bonds (distance) C4'-P energy: -79.113
bonds (distance) P-C4' energy: -97.797
flat angles C4'-P-C4' energy: -79.090
flat angles P-C4'-P energy: -46.251
tors. eta vs tors. theta energy: -71.553
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: 3
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1725.927764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1725.927764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.275111 (E_RNA)
where:
Base-Base interactions energy: -1174.390
where: short stacking energy: -510.740
Base-Backbone interact. energy: 0.284
local terms energy: -553.168809
where:
bonds (distance) C4'-P energy: -97.197
bonds (distance) P-C4' energy: -91.155
flat angles C4'-P-C4' energy: -115.915
flat angles P-C4'-P energy: -80.558
tors. eta vs tors. theta energy: -168.344
Dist. restrs. and SS energy: 1.347 (S_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: 346
Temperature: 0.950000
Total energy: -1676.392718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.392718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.423989 (E_RNA)
where:
Base-Base interactions energy: -1177.643
where: short stacking energy: -517.788
Base-Backbone interact. energy: -1.880
local terms energy: -497.901019
where:
bonds (distance) C4'-P energy: -79.162
bonds (distance) P-C4' energy: -92.050
flat angles C4'-P-C4' energy: -106.112
flat angles P-C4'-P energy: -66.986
tors. eta vs tors. theta energy: -153.590
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: 3, replica: 10
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1609.354786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.354786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.855203 (E_RNA)
where:
Base-Base interactions energy: -1092.564
where: short stacking energy: -475.908
Base-Backbone interact. energy: -1.480
local terms energy: -516.810872
where:
bonds (distance) C4'-P energy: -93.151
bonds (distance) P-C4' energy: -93.139
flat angles C4'-P-C4' energy: -112.501
flat angles P-C4'-P energy: -80.945
tors. eta vs tors. theta energy: -137.074
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: 4, replica: 9
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1503.321921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.321921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.307843 (E_RNA)
where:
Base-Base interactions energy: -1021.283
where: short stacking energy: -452.209
Base-Backbone interact. energy: -0.734
local terms energy: -482.290740
where:
bonds (distance) C4'-P energy: -86.813
bonds (distance) P-C4' energy: -95.642
flat angles C4'-P-C4' energy: -101.524
flat angles P-C4'-P energy: -68.842
tors. eta vs tors. theta energy: -129.469
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: 5, replica: 1
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1406.350818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.350818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.908199 (E_RNA)
where:
Base-Base interactions energy: -922.525
where: short stacking energy: -387.377
Base-Backbone interact. energy: -1.381
local terms energy: -484.002493
where:
bonds (distance) C4'-P energy: -99.098
bonds (distance) P-C4' energy: -97.994
flat angles C4'-P-C4' energy: -103.121
flat angles P-C4'-P energy: -59.720
tors. eta vs tors. theta energy: -124.070
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: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1295.454647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.454647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.875951 (E_RNA)
where:
Base-Base interactions energy: -870.193
where: short stacking energy: -365.282
Base-Backbone interact. energy: -0.983
local terms energy: -425.700615
where:
bonds (distance) C4'-P energy: -87.469
bonds (distance) P-C4' energy: -90.577
flat angles C4'-P-C4' energy: -87.999
flat angles P-C4'-P energy: -62.078
tors. eta vs tors. theta energy: -97.578
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: 7, replica: 4
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -1263.244937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.244937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.386227 (E_RNA)
where:
Base-Base interactions energy: -844.101
where: short stacking energy: -350.387
Base-Backbone interact. energy: -1.040
local terms energy: -420.245465
where:
bonds (distance) C4'-P energy: -84.329
bonds (distance) P-C4' energy: -95.450
flat angles C4'-P-C4' energy: -90.845
flat angles P-C4'-P energy: -53.394
tors. eta vs tors. theta energy: -96.227
Dist. restrs. and SS energy: 2.141 (S_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: 346
Temperature: 1.250000
Total energy: -1108.280860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.280860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.251343 (E_RNA)
where:
Base-Base interactions energy: -736.257
where: short stacking energy: -313.963
Base-Backbone interact. energy: 3.834
local terms energy: -377.827962
where:
bonds (distance) C4'-P energy: -75.793
bonds (distance) P-C4' energy: -76.131
flat angles C4'-P-C4' energy: -95.443
flat angles P-C4'-P energy: -49.066
tors. eta vs tors. theta energy: -81.396
Dist. restrs. and SS energy: 1.970 (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: 7
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -1077.865734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.865734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.591733 (E_RNA)
where:
Base-Base interactions energy: -698.963
where: short stacking energy: -297.616
Base-Backbone interact. energy: -2.404
local terms energy: -377.224240
where:
bonds (distance) C4'-P energy: -80.462
bonds (distance) P-C4' energy: -74.934
flat angles C4'-P-C4' energy: -88.593
flat angles P-C4'-P energy: -56.786
tors. eta vs tors. theta energy: -76.448
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: 10, replica: 6
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -1025.896579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.896579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.189830 (E_RNA)
where:
Base-Base interactions energy: -664.746
where: short stacking energy: -290.268
Base-Backbone interact. energy: 3.403
local terms energy: -366.847139
where:
bonds (distance) C4'-P energy: -84.252
bonds (distance) P-C4' energy: -88.991
flat angles C4'-P-C4' energy: -66.253
flat angles P-C4'-P energy: -55.178
tors. eta vs tors. theta energy: -72.174
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: 1, replica: 3
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1751.833238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.833238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1753.121615 (E_RNA)
where:
Base-Base interactions energy: -1197.165
where: short stacking energy: -530.484
Base-Backbone interact. energy: -2.039
local terms energy: -553.918551
where:
bonds (distance) C4'-P energy: -95.890
bonds (distance) P-C4' energy: -98.477
flat angles C4'-P-C4' energy: -108.942
flat angles P-C4'-P energy: -75.226
tors. eta vs tors. theta energy: -175.384
Dist. restrs. and SS energy: 1.288 (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: 8
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1680.663705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.663705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.097080 (E_RNA)
where:
Base-Base interactions energy: -1138.389
where: short stacking energy: -499.212
Base-Backbone interact. energy: -1.232
local terms energy: -541.475636
where:
bonds (distance) C4'-P energy: -87.343
bonds (distance) P-C4' energy: -113.486
flat angles C4'-P-C4' energy: -107.015
flat angles P-C4'-P energy: -75.229
tors. eta vs tors. theta energy: -158.402
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: 10
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1573.672241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.672241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.270366 (E_RNA)
where:
Base-Base interactions energy: -1065.222
where: short stacking energy: -445.256
Base-Backbone interact. energy: 3.775
local terms energy: -512.822896
where:
bonds (distance) C4'-P energy: -91.878
bonds (distance) P-C4' energy: -96.495
flat angles C4'-P-C4' energy: -112.150
flat angles P-C4'-P energy: -72.009
tors. eta vs tors. theta energy: -140.291
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: 4, replica: 9
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1504.748455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.748455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.971219 (E_RNA)
where:
Base-Base interactions energy: -1034.353
where: short stacking energy: -442.335
Base-Backbone interact. energy: -1.886
local terms energy: -469.732317
where:
bonds (distance) C4'-P energy: -84.240
bonds (distance) P-C4' energy: -79.680
flat angles C4'-P-C4' energy: -95.572
flat angles P-C4'-P energy: -77.438
tors. eta vs tors. theta energy: -132.803
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: 5, replica: 1
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -1396.016478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.016478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.637526 (E_RNA)
where:
Base-Base interactions energy: -932.250
where: short stacking energy: -408.183
Base-Backbone interact. energy: -0.885
local terms energy: -464.502242
where:
bonds (distance) C4'-P energy: -95.628
bonds (distance) P-C4' energy: -84.752
flat angles C4'-P-C4' energy: -99.627
flat angles P-C4'-P energy: -68.092
tors. eta vs tors. theta energy: -116.403
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: 6, replica: 4
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -1368.307114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.307114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.717514 (E_RNA)
where:
Base-Base interactions energy: -923.777
where: short stacking energy: -398.100
Base-Backbone interact. energy: -0.282
local terms energy: -445.657970
where:
bonds (distance) C4'-P energy: -92.224
bonds (distance) P-C4' energy: -78.890
flat angles C4'-P-C4' energy: -89.105
flat angles P-C4'-P energy: -64.398
tors. eta vs tors. theta energy: -121.040
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: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -1288.793870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.793870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.083766 (E_RNA)
where:
Base-Base interactions energy: -840.229
where: short stacking energy: -378.541
Base-Backbone interact. energy: -2.093
local terms energy: -448.761260
where:
bonds (distance) C4'-P energy: -91.348
bonds (distance) P-C4' energy: -93.527
flat angles C4'-P-C4' energy: -97.980
flat angles P-C4'-P energy: -57.267
tors. eta vs tors. theta energy: -108.640
Dist. restrs. and SS energy: 2.290 (S_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: 347
Temperature: 1.250000
Total energy: -1111.734730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.734730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.834613 (E_RNA)
where:
Base-Base interactions energy: -729.695
where: short stacking energy: -298.854
Base-Backbone interact. energy: 1.195
local terms energy: -384.335091
where:
bonds (distance) C4'-P energy: -78.231
bonds (distance) P-C4' energy: -80.224
flat angles C4'-P-C4' energy: -78.801
flat angles P-C4'-P energy: -61.965
tors. eta vs tors. theta energy: -85.114
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: 9, replica: 5
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -1081.278694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.278694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.684588 (E_RNA)
where:
Base-Base interactions energy: -730.286
where: short stacking energy: -309.710
Base-Backbone interact. energy: -0.710
local terms energy: -351.688294
where:
bonds (distance) C4'-P energy: -59.189
bonds (distance) P-C4' energy: -94.083
flat angles C4'-P-C4' energy: -86.475
flat angles P-C4'-P energy: -39.095
tors. eta vs tors. theta energy: -72.846
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: 10, replica: 6
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -1021.215412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.215412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.356783 (E_RNA)
where:
Base-Base interactions energy: -679.451
where: short stacking energy: -274.205
Base-Backbone interact. energy: 0.048
local terms energy: -343.953952
where:
bonds (distance) C4'-P energy: -80.332
bonds (distance) P-C4' energy: -76.342
flat angles C4'-P-C4' energy: -67.113
flat angles P-C4'-P energy: -54.056
tors. eta vs tors. theta energy: -66.110
Dist. restrs. and SS energy: 2.141 (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: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1734.300532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.300532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.094109 (E_RNA)
where:
Base-Base interactions energy: -1170.215
where: short stacking energy: -528.442
Base-Backbone interact. energy: -0.590
local terms energy: -564.289025
where:
bonds (distance) C4'-P energy: -101.116
bonds (distance) P-C4' energy: -108.732
flat angles C4'-P-C4' energy: -119.075
flat angles P-C4'-P energy: -66.909
tors. eta vs tors. theta energy: -168.457
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: 2, replica: 8
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1684.683208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.683208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.038234 (E_RNA)
where:
Base-Base interactions energy: -1157.475
where: short stacking energy: -490.424
Base-Backbone interact. energy: 1.930
local terms energy: -530.493466
where:
bonds (distance) C4'-P energy: -87.742
bonds (distance) P-C4' energy: -95.625
flat angles C4'-P-C4' energy: -112.408
flat angles P-C4'-P energy: -79.353
tors. eta vs tors. theta energy: -155.365
Dist. restrs. and SS energy: 1.355 (S_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: 348
Temperature: 1.000000
Total energy: -1552.148676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.148676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.829600 (E_RNA)
where:
Base-Base interactions energy: -1074.007
where: short stacking energy: -454.826
Base-Backbone interact. energy: -1.619
local terms energy: -478.203007
where:
bonds (distance) C4'-P energy: -85.880
bonds (distance) P-C4' energy: -84.114
flat angles C4'-P-C4' energy: -96.887
flat angles P-C4'-P energy: -72.868
tors. eta vs tors. theta energy: -138.455
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: 4, replica: 10
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1531.967049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.967049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.492632 (E_RNA)
where:
Base-Base interactions energy: -1029.116
where: short stacking energy: -443.711
Base-Backbone interact. energy: -2.719
local terms energy: -500.657649
where:
bonds (distance) C4'-P energy: -99.640
bonds (distance) P-C4' energy: -103.901
flat angles C4'-P-C4' energy: -92.905
flat angles P-C4'-P energy: -68.494
tors. eta vs tors. theta energy: -135.717
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: 5, replica: 4
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1371.950294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.950294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.951059 (E_RNA)
where:
Base-Base interactions energy: -897.511
where: short stacking energy: -397.445
Base-Backbone interact. energy: 0.231
local terms energy: -475.671296
where:
bonds (distance) C4'-P energy: -90.065
bonds (distance) P-C4' energy: -101.293
flat angles C4'-P-C4' energy: -102.393
flat angles P-C4'-P energy: -65.561
tors. eta vs tors. theta energy: -116.359
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: 1
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -1332.455502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.455502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.398942 (E_RNA)
where:
Base-Base interactions energy: -896.957
where: short stacking energy: -383.513
Base-Backbone interact. energy: -0.310
local terms energy: -436.132503
where:
bonds (distance) C4'-P energy: -71.235
bonds (distance) P-C4' energy: -91.785
flat angles C4'-P-C4' energy: -103.099
flat angles P-C4'-P energy: -53.970
tors. eta vs tors. theta energy: -116.043
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: 7
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -1210.210971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.210971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.814708 (E_RNA)
where:
Base-Base interactions energy: -809.241
where: short stacking energy: -343.771
Base-Backbone interact. energy: 0.826
local terms energy: -402.399270
where:
bonds (distance) C4'-P energy: -80.492
bonds (distance) P-C4' energy: -82.931
flat angles C4'-P-C4' energy: -93.928
flat angles P-C4'-P energy: -43.184
tors. eta vs tors. theta energy: -101.864
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: 8, replica: 2
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -1202.238725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.238725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.402293 (E_RNA)
where:
Base-Base interactions energy: -808.968
where: short stacking energy: -337.964
Base-Backbone interact. energy: -0.720
local terms energy: -393.714032
where:
bonds (distance) C4'-P energy: -88.512
bonds (distance) P-C4' energy: -78.828
flat angles C4'-P-C4' energy: -90.440
flat angles P-C4'-P energy: -43.072
tors. eta vs tors. theta energy: -92.861
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: 9, replica: 6
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -1081.258661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.258661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.499349 (E_RNA)
where:
Base-Base interactions energy: -695.220
where: short stacking energy: -298.597
Base-Backbone interact. energy: -2.062
local terms energy: -385.217277
where:
bonds (distance) C4'-P energy: -87.410
bonds (distance) P-C4' energy: -84.228
flat angles C4'-P-C4' energy: -81.624
flat angles P-C4'-P energy: -56.686
tors. eta vs tors. theta energy: -75.270
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -1060.948198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.948198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.925662 (E_RNA)
where:
Base-Base interactions energy: -694.751
where: short stacking energy: -297.968
Base-Backbone interact. energy: 5.256
local terms energy: -372.430045
where:
bonds (distance) C4'-P energy: -68.780
bonds (distance) P-C4' energy: -83.806
flat angles C4'-P-C4' energy: -97.556
flat angles P-C4'-P energy: -50.351
tors. eta vs tors. theta energy: -71.937
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: 1, replica: 3
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1773.260556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.260556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1773.794479 (E_RNA)
where:
Base-Base interactions energy: -1217.621
where: short stacking energy: -542.917
Base-Backbone interact. energy: -1.238
local terms energy: -554.936379
where:
bonds (distance) C4'-P energy: -103.619
bonds (distance) P-C4' energy: -86.596
flat angles C4'-P-C4' energy: -115.282
flat angles P-C4'-P energy: -78.914
tors. eta vs tors. theta energy: -170.525
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: 8
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1680.536041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.536041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.608237 (E_RNA)
where:
Base-Base interactions energy: -1163.741
where: short stacking energy: -513.111
Base-Backbone interact. energy: 1.737
local terms energy: -519.604017
where:
bonds (distance) C4'-P energy: -100.590
bonds (distance) P-C4' energy: -82.832
flat angles C4'-P-C4' energy: -101.794
flat angles P-C4'-P energy: -79.430
tors. eta vs tors. theta energy: -154.958
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: 3, replica: 9
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1545.391166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.391166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.394382 (E_RNA)
where:
Base-Base interactions energy: -1077.379
where: short stacking energy: -452.095
Base-Backbone interact. energy: 0.097
local terms energy: -469.112521
where:
bonds (distance) C4'-P energy: -76.436
bonds (distance) P-C4' energy: -85.858
flat angles C4'-P-C4' energy: -105.816
flat angles P-C4'-P energy: -66.572
tors. eta vs tors. theta energy: -134.431
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: 4, replica: 10
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1546.968421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.968421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.646176 (E_RNA)
where:
Base-Base interactions energy: -1065.985
where: short stacking energy: -473.756
Base-Backbone interact. energy: -0.728
local terms energy: -481.933136
where:
bonds (distance) C4'-P energy: -87.581
bonds (distance) P-C4' energy: -84.039
flat angles C4'-P-C4' energy: -97.165
flat angles P-C4'-P energy: -71.506
tors. eta vs tors. theta energy: -141.643
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: 5, replica: 4
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1405.330882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.330882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.057278 (E_RNA)
where:
Base-Base interactions energy: -934.010
where: short stacking energy: -399.949
Base-Backbone interact. energy: -0.452
local terms energy: -472.595590
where:
bonds (distance) C4'-P energy: -85.418
bonds (distance) P-C4' energy: -109.500
flat angles C4'-P-C4' energy: -88.698
flat angles P-C4'-P energy: -62.915
tors. eta vs tors. theta energy: -126.063
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: 6, replica: 7
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -1279.054483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.054483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.924957 (E_RNA)
where:
Base-Base interactions energy: -837.371
where: short stacking energy: -376.021
Base-Backbone interact. energy: -2.364
local terms energy: -441.189727
where:
bonds (distance) C4'-P energy: -96.469
bonds (distance) P-C4' energy: -86.391
flat angles C4'-P-C4' energy: -92.711
flat angles P-C4'-P energy: -57.234
tors. eta vs tors. theta energy: -108.385
Dist. restrs. and SS energy: 1.870 (S_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: 349
Temperature: 1.200000
Total energy: -1270.054895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.054895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.496047 (E_RNA)
where:
Base-Base interactions energy: -831.789
where: short stacking energy: -344.056
Base-Backbone interact. energy: -0.245
local terms energy: -441.461784
where:
bonds (distance) C4'-P energy: -86.997
bonds (distance) P-C4' energy: -90.699
flat angles C4'-P-C4' energy: -101.968
flat angles P-C4'-P energy: -56.930
tors. eta vs tors. theta energy: -104.868
Dist. restrs. and SS energy: 3.441 (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: 2
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -1191.993036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.993036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.444819 (E_RNA)
where:
Base-Base interactions energy: -793.896
where: short stacking energy: -339.129
Base-Backbone interact. energy: -2.607
local terms energy: -397.941964
where:
bonds (distance) C4'-P energy: -76.990
bonds (distance) P-C4' energy: -83.219
flat angles C4'-P-C4' energy: -88.611
flat angles P-C4'-P energy: -66.363
tors. eta vs tors. theta energy: -82.759
Dist. restrs. and SS energy: 2.452 (S_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: 349
Temperature: 1.300000
Total energy: -1098.601061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.601061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.330515 (E_RNA)
where:
Base-Base interactions energy: -739.741
where: short stacking energy: -323.376
Base-Backbone interact. energy: -1.945
local terms energy: -358.645315
where:
bonds (distance) C4'-P energy: -74.127
bonds (distance) P-C4' energy: -65.257
flat angles C4'-P-C4' energy: -85.737
flat angles P-C4'-P energy: -53.921
tors. eta vs tors. theta energy: -79.604
Dist. restrs. and SS energy: 1.729 (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: 5
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -1069.520635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.520635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.107760 (E_RNA)
where:
Base-Base interactions energy: -700.221
where: short stacking energy: -295.189
Base-Backbone interact. energy: 0.156
local terms energy: -371.042351
where:
bonds (distance) C4'-P energy: -73.557
bonds (distance) P-C4' energy: -85.760
flat angles C4'-P-C4' energy: -85.320
flat angles P-C4'-P energy: -49.980
tors. eta vs tors. theta energy: -76.425
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: 1, replica: 3
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1745.238700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.238700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.873427 (E_RNA)
where:
Base-Base interactions energy: -1222.137
where: short stacking energy: -540.956
Base-Backbone interact. energy: -0.688
local terms energy: -524.048627
where:
bonds (distance) C4'-P energy: -74.226
bonds (distance) P-C4' energy: -95.726
flat angles C4'-P-C4' energy: -109.979
flat angles P-C4'-P energy: -72.864
tors. eta vs tors. theta energy: -171.253
Dist. restrs. and SS energy: 1.635 (S_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: 350
Temperature: 0.950000
Total energy: -1651.271579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.271579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.888987 (E_RNA)
where:
Base-Base interactions energy: -1127.208
where: short stacking energy: -505.253
Base-Backbone interact. energy: -0.138
local terms energy: -524.543027
where:
bonds (distance) C4'-P energy: -97.625
bonds (distance) P-C4' energy: -96.423
flat angles C4'-P-C4' energy: -108.893
flat angles P-C4'-P energy: -69.204
tors. eta vs tors. theta energy: -152.398
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: 9
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1622.558184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.558184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.029781 (E_RNA)
where:
Base-Base interactions energy: -1110.301
where: short stacking energy: -463.092
Base-Backbone interact. energy: -4.046
local terms energy: -508.682447
where:
bonds (distance) C4'-P energy: -107.402
bonds (distance) P-C4' energy: -86.952
flat angles C4'-P-C4' energy: -102.622
flat angles P-C4'-P energy: -74.751
tors. eta vs tors. theta energy: -136.955
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: 10
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1524.593235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.593235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.185174 (E_RNA)
where:
Base-Base interactions energy: -1058.848
where: short stacking energy: -476.693
Base-Backbone interact. energy: -0.978
local terms energy: -465.359111
where:
bonds (distance) C4'-P energy: -89.435
bonds (distance) P-C4' energy: -81.027
flat angles C4'-P-C4' energy: -96.342
flat angles P-C4'-P energy: -52.169
tors. eta vs tors. theta energy: -146.385
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: 5, replica: 4
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1412.653655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.653655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.932299 (E_RNA)
where:
Base-Base interactions energy: -966.041
where: short stacking energy: -420.083
Base-Backbone interact. energy: -0.990
local terms energy: -446.901223
where:
bonds (distance) C4'-P energy: -84.167
bonds (distance) P-C4' energy: -82.033
flat angles C4'-P-C4' energy: -84.290
flat angles P-C4'-P energy: -70.571
tors. eta vs tors. theta energy: -125.840
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: 6, replica: 7
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -1296.973755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.973755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.629498 (E_RNA)
where:
Base-Base interactions energy: -890.976
where: short stacking energy: -383.450
Base-Backbone interact. energy: -2.683
local terms energy: -403.970928
where:
bonds (distance) C4'-P energy: -64.030
bonds (distance) P-C4' energy: -86.063
flat angles C4'-P-C4' energy: -89.887
flat angles P-C4'-P energy: -57.838
tors. eta vs tors. theta energy: -106.154
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: 7, replica: 1
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -1261.563465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.563465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.290581 (E_RNA)
where:
Base-Base interactions energy: -855.402
where: short stacking energy: -365.398
Base-Backbone interact. energy: 2.654
local terms energy: -409.542174
where:
bonds (distance) C4'-P energy: -79.561
bonds (distance) P-C4' energy: -80.395
flat angles C4'-P-C4' energy: -94.644
flat angles P-C4'-P energy: -64.465
tors. eta vs tors. theta energy: -90.477
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: 8, replica: 2
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -1166.067047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.067047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.347153 (E_RNA)
where:
Base-Base interactions energy: -787.539
where: short stacking energy: -337.265
Base-Backbone interact. energy: 2.244
local terms energy: -382.052049
where:
bonds (distance) C4'-P energy: -83.026
bonds (distance) P-C4' energy: -75.678
flat angles C4'-P-C4' energy: -88.558
flat angles P-C4'-P energy: -45.190
tors. eta vs tors. theta energy: -89.599
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: 9, replica: 6
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -1103.673273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.673273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.511289 (E_RNA)
where:
Base-Base interactions energy: -742.425
where: short stacking energy: -322.877
Base-Backbone interact. energy: 0.964
local terms energy: -363.050151
where:
bonds (distance) C4'-P energy: -70.331
bonds (distance) P-C4' energy: -72.100
flat angles C4'-P-C4' energy: -74.332
flat angles P-C4'-P energy: -62.112
tors. eta vs tors. theta energy: -84.175
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: 10, replica: 5
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -1068.354967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.354967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.409926 (E_RNA)
where:
Base-Base interactions energy: -707.926
where: short stacking energy: -309.823
Base-Backbone interact. energy: 3.233
local terms energy: -365.717266
where:
bonds (distance) C4'-P energy: -76.620
bonds (distance) P-C4' energy: -67.367
flat angles C4'-P-C4' energy: -87.116
flat angles P-C4'-P energy: -52.625
tors. eta vs tors. theta energy: -81.990
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: 1, replica: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1770.475449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.475449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.589116 (E_RNA)
where:
Base-Base interactions energy: -1210.567
where: short stacking energy: -549.548
Base-Backbone interact. energy: -1.519
local terms energy: -559.502571
where:
bonds (distance) C4'-P energy: -94.749
bonds (distance) P-C4' energy: -94.811
flat angles C4'-P-C4' energy: -114.427
flat angles P-C4'-P energy: -80.183
tors. eta vs tors. theta energy: -175.334
Dist. restrs. and SS energy: 1.114 (S_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: 351
Temperature: 0.950000
Total energy: -1606.737502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.737502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.492053 (E_RNA)
where:
Base-Base interactions energy: -1098.291
where: short stacking energy: -475.071
Base-Backbone interact. energy: -1.458
local terms energy: -507.743371
where:
bonds (distance) C4'-P energy: -89.126
bonds (distance) P-C4' energy: -96.058
flat angles C4'-P-C4' energy: -109.326
flat angles P-C4'-P energy: -71.522
tors. eta vs tors. theta energy: -141.711
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: 3, replica: 8
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1582.529404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.529404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.753164 (E_RNA)
where:
Base-Base interactions energy: -1069.521
where: short stacking energy: -468.634
Base-Backbone interact. energy: 1.810
local terms energy: -516.042533
where:
bonds (distance) C4'-P energy: -100.221
bonds (distance) P-C4' energy: -94.521
flat angles C4'-P-C4' energy: -101.205
flat angles P-C4'-P energy: -72.668
tors. eta vs tors. theta energy: -147.428
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: 4, replica: 10
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1525.926827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.926827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.486982 (E_RNA)
where:
Base-Base interactions energy: -1018.459
where: short stacking energy: -456.757
Base-Backbone interact. energy: -0.406
local terms energy: -508.621444
where:
bonds (distance) C4'-P energy: -97.809
bonds (distance) P-C4' energy: -93.384
flat angles C4'-P-C4' energy: -104.216
flat angles P-C4'-P energy: -75.888
tors. eta vs tors. theta energy: -137.325
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: 5, replica: 4
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1442.805399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.805399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.427639 (E_RNA)
where:
Base-Base interactions energy: -981.363
where: short stacking energy: -426.072
Base-Backbone interact. energy: -0.605
local terms energy: -461.460073
where:
bonds (distance) C4'-P energy: -84.916
bonds (distance) P-C4' energy: -98.118
flat angles C4'-P-C4' energy: -96.716
flat angles P-C4'-P energy: -62.810
tors. eta vs tors. theta energy: -118.901
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: 6, replica: 7
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -1287.494601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.494601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.230188 (E_RNA)
where:
Base-Base interactions energy: -854.756
where: short stacking energy: -345.796
Base-Backbone interact. energy: -1.904
local terms energy: -431.570056
where:
bonds (distance) C4'-P energy: -87.310
bonds (distance) P-C4' energy: -78.721
flat angles C4'-P-C4' energy: -89.348
flat angles P-C4'-P energy: -78.736
tors. eta vs tors. theta energy: -97.455
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: 1
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -1257.611013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.611013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.248338 (E_RNA)
where:
Base-Base interactions energy: -873.752
where: short stacking energy: -364.186
Base-Backbone interact. energy: 0.173
local terms energy: -385.669079
where:
bonds (distance) C4'-P energy: -75.333
bonds (distance) P-C4' energy: -89.290
flat angles C4'-P-C4' energy: -72.607
flat angles P-C4'-P energy: -49.193
tors. eta vs tors. theta energy: -99.246
Dist. restrs. and SS energy: 1.637 (S_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: -1135.860802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.860802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.524211 (E_RNA)
where:
Base-Base interactions energy: -757.976
where: short stacking energy: -336.672
Base-Backbone interact. energy: -1.409
local terms energy: -378.139857
where:
bonds (distance) C4'-P energy: -75.500
bonds (distance) P-C4' energy: -75.481
flat angles C4'-P-C4' energy: -84.442
flat angles P-C4'-P energy: -55.987
tors. eta vs tors. theta energy: -86.730
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -1170.673270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.673270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.127891 (E_RNA)
where:
Base-Base interactions energy: -798.866
where: short stacking energy: -331.103
Base-Backbone interact. energy: -0.259
local terms energy: -372.002639
where:
bonds (distance) C4'-P energy: -68.626
bonds (distance) P-C4' energy: -81.846
flat angles C4'-P-C4' energy: -85.813
flat angles P-C4'-P energy: -46.973
tors. eta vs tors. theta energy: -88.743
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: 10, replica: 5
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -1077.442041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.442041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.271790 (E_RNA)
where:
Base-Base interactions energy: -710.447
where: short stacking energy: -291.149
Base-Backbone interact. energy: 1.757
local terms energy: -369.581509
where:
bonds (distance) C4'-P energy: -74.596
bonds (distance) P-C4' energy: -65.310
flat angles C4'-P-C4' energy: -81.730
flat angles P-C4'-P energy: -62.643
tors. eta vs tors. theta energy: -85.303
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: 1, replica: 3
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1775.779803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.779803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.746322 (E_RNA)
where:
Base-Base interactions energy: -1205.041
where: short stacking energy: -536.329
Base-Backbone interact. energy: -1.664
local terms energy: -570.041146
where:
bonds (distance) C4'-P energy: -103.226
bonds (distance) P-C4' energy: -96.097
flat angles C4'-P-C4' energy: -117.509
flat angles P-C4'-P energy: -82.536
tors. eta vs tors. theta energy: -170.673
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: 2, replica: 9
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1584.718326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.718326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.377730 (E_RNA)
where:
Base-Base interactions energy: -1068.349
where: short stacking energy: -473.485
Base-Backbone interact. energy: 0.382
local terms energy: -517.410345
where:
bonds (distance) C4'-P energy: -89.956
bonds (distance) P-C4' energy: -102.476
flat angles C4'-P-C4' energy: -111.103
flat angles P-C4'-P energy: -71.838
tors. eta vs tors. theta energy: -142.037
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: 3, replica: 8
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1555.795291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.180019 (E_RNA)
where:
Base-Base interactions energy: -1065.498
where: short stacking energy: -470.007
Base-Backbone interact. energy: 4.455
local terms energy: -497.137457
where:
bonds (distance) C4'-P energy: -92.147
bonds (distance) P-C4' energy: -89.071
flat angles C4'-P-C4' energy: -107.750
flat angles P-C4'-P energy: -69.094
tors. eta vs tors. theta energy: -139.076
Dist. restrs. and SS energy: 2.385 (S_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: 352
Temperature: 1.050000
Total energy: -1529.275489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.275489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.310913 (E_RNA)
where:
Base-Base interactions energy: -1048.193
where: short stacking energy: -455.111
Base-Backbone interact. energy: -1.018
local terms energy: -481.100094
where:
bonds (distance) C4'-P energy: -88.217
bonds (distance) P-C4' energy: -80.453
flat angles C4'-P-C4' energy: -102.962
flat angles P-C4'-P energy: -69.604
tors. eta vs tors. theta energy: -139.865
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: 5, replica: 4
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1447.841942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.841942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.489844 (E_RNA)
where:
Base-Base interactions energy: -959.498
where: short stacking energy: -421.351
Base-Backbone interact. energy: -2.581
local terms energy: -488.411097
where:
bonds (distance) C4'-P energy: -86.633
bonds (distance) P-C4' energy: -96.380
flat angles C4'-P-C4' energy: -102.270
flat angles P-C4'-P energy: -70.796
tors. eta vs tors. theta energy: -132.332
Dist. restrs. and SS energy: 2.648 (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: 7
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -1259.422201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.422201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.943274 (E_RNA)
where:
Base-Base interactions energy: -827.187
where: short stacking energy: -359.789
Base-Backbone interact. energy: -3.049
local terms energy: -429.707245
where:
bonds (distance) C4'-P energy: -92.663
bonds (distance) P-C4' energy: -84.395
flat angles C4'-P-C4' energy: -95.906
flat angles P-C4'-P energy: -66.939
tors. eta vs tors. theta energy: -89.803
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: 7, replica: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -1253.710668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.710668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.351846 (E_RNA)
where:
Base-Base interactions energy: -849.538
where: short stacking energy: -347.076
Base-Backbone interact. energy: -0.543
local terms energy: -404.270906
where:
bonds (distance) C4'-P energy: -73.294
bonds (distance) P-C4' energy: -93.767
flat angles C4'-P-C4' energy: -82.196
flat angles P-C4'-P energy: -66.161
tors. eta vs tors. theta energy: -88.852
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: 8, replica: 6
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -1157.541960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.300619 (E_RNA)
where:
Base-Base interactions energy: -792.017
where: short stacking energy: -358.822
Base-Backbone interact. energy: -1.535
local terms energy: -365.748184
where:
bonds (distance) C4'-P energy: -65.640
bonds (distance) P-C4' energy: -74.867
flat angles C4'-P-C4' energy: -70.965
flat angles P-C4'-P energy: -59.480
tors. eta vs tors. theta energy: -94.797
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: 9, replica: 2
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -1198.172356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.172356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.667064 (E_RNA)
where:
Base-Base interactions energy: -799.345
where: short stacking energy: -325.249
Base-Backbone interact. energy: -1.443
local terms energy: -397.878642
where:
bonds (distance) C4'-P energy: -81.569
bonds (distance) P-C4' energy: -79.635
flat angles C4'-P-C4' energy: -88.504
flat angles P-C4'-P energy: -53.858
tors. eta vs tors. theta energy: -94.313
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: 10, replica: 5
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -1060.013725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.013725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.113843 (E_RNA)
where:
Base-Base interactions energy: -685.681
where: short stacking energy: -296.102
Base-Backbone interact. energy: 2.498
local terms energy: -378.930633
where:
bonds (distance) C4'-P energy: -71.683
bonds (distance) P-C4' energy: -74.869
flat angles C4'-P-C4' energy: -81.830
flat angles P-C4'-P energy: -63.687
tors. eta vs tors. theta energy: -86.860
Dist. restrs. and SS energy: 2.100 (S_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: 353
Temperature: 0.900000
Total energy: -1750.535359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.535359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1751.419894 (E_RNA)
where:
Base-Base interactions energy: -1205.926
where: short stacking energy: -556.280
Base-Backbone interact. energy: -2.985
local terms energy: -542.508566
where:
bonds (distance) C4'-P energy: -81.044
bonds (distance) P-C4' energy: -96.207
flat angles C4'-P-C4' energy: -106.532
flat angles P-C4'-P energy: -80.630
tors. eta vs tors. theta energy: -178.096
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: 2, replica: 8
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1629.016083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.016083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.796259 (E_RNA)
where:
Base-Base interactions energy: -1117.016
where: short stacking energy: -493.553
Base-Backbone interact. energy: -2.768
local terms energy: -510.012185
where:
bonds (distance) C4'-P energy: -94.183
bonds (distance) P-C4' energy: -93.069
flat angles C4'-P-C4' energy: -99.094
flat angles P-C4'-P energy: -75.303
tors. eta vs tors. theta energy: -148.364
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: 9
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1520.303542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.303542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.807239 (E_RNA)
where:
Base-Base interactions energy: -1031.637
where: short stacking energy: -442.532
Base-Backbone interact. energy: 0.058
local terms energy: -490.228546
where:
bonds (distance) C4'-P energy: -92.342
bonds (distance) P-C4' energy: -92.311
flat angles C4'-P-C4' energy: -92.966
flat angles P-C4'-P energy: -82.029
tors. eta vs tors. theta energy: -130.580
Dist. restrs. and SS energy: 1.504 (S_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: 353
Temperature: 1.050000
Total energy: -1530.126478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.126478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.836766 (E_RNA)
where:
Base-Base interactions energy: -1014.226
where: short stacking energy: -442.580
Base-Backbone interact. energy: -1.678
local terms energy: -514.933347
where:
bonds (distance) C4'-P energy: -99.681
bonds (distance) P-C4' energy: -96.802
flat angles C4'-P-C4' energy: -108.891
flat angles P-C4'-P energy: -71.251
tors. eta vs tors. theta energy: -138.308
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: 4
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1457.323592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.323592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.444213 (E_RNA)
where:
Base-Base interactions energy: -987.402
where: short stacking energy: -416.716
Base-Backbone interact. energy: -1.188
local terms energy: -470.854693
where:
bonds (distance) C4'-P energy: -94.646
bonds (distance) P-C4' energy: -87.665
flat angles C4'-P-C4' energy: -90.389
flat angles P-C4'-P energy: -66.001
tors. eta vs tors. theta energy: -132.153
Dist. restrs. and SS energy: 2.121 (S_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: -1273.229247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.229247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.810705 (E_RNA)
where:
Base-Base interactions energy: -842.456
where: short stacking energy: -381.367
Base-Backbone interact. energy: -1.843
local terms energy: -429.512373
where:
bonds (distance) C4'-P energy: -87.308
bonds (distance) P-C4' energy: -87.448
flat angles C4'-P-C4' energy: -95.118
flat angles P-C4'-P energy: -57.451
tors. eta vs tors. theta energy: -102.187
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: 7, replica: 1
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -1235.885238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.885238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.531207 (E_RNA)
where:
Base-Base interactions energy: -827.890
where: short stacking energy: -332.878
Base-Backbone interact. energy: -0.788
local terms energy: -407.853234
where:
bonds (distance) C4'-P energy: -66.416
bonds (distance) P-C4' energy: -84.731
flat angles C4'-P-C4' energy: -87.859
flat angles P-C4'-P energy: -69.949
tors. eta vs tors. theta energy: -98.899
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: 8, replica: 2
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -1168.273505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.273505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.010735 (E_RNA)
where:
Base-Base interactions energy: -775.659
where: short stacking energy: -327.105
Base-Backbone interact. energy: -1.384
local terms energy: -393.968197
where:
bonds (distance) C4'-P energy: -69.625
bonds (distance) P-C4' energy: -83.881
flat angles C4'-P-C4' energy: -94.004
flat angles P-C4'-P energy: -53.635
tors. eta vs tors. theta energy: -92.822
Dist. restrs. and SS energy: 2.737 (S_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: 353
Temperature: 1.300000
Total energy: -1098.571629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.571629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.296965 (E_RNA)
where:
Base-Base interactions energy: -769.012
where: short stacking energy: -329.003
Base-Backbone interact. energy: 2.772
local terms energy: -334.056776
where:
bonds (distance) C4'-P energy: -78.758
bonds (distance) P-C4' energy: -55.565
flat angles C4'-P-C4' energy: -70.753
flat angles P-C4'-P energy: -53.852
tors. eta vs tors. theta energy: -75.130
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: 10, replica: 5
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -1069.942474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.942474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.686197 (E_RNA)
where:
Base-Base interactions energy: -713.748
where: short stacking energy: -304.882
Base-Backbone interact. energy: -0.911
local terms energy: -356.028058
where:
bonds (distance) C4'-P energy: -62.512
bonds (distance) P-C4' energy: -89.242
flat angles C4'-P-C4' energy: -91.932
flat angles P-C4'-P energy: -50.178
tors. eta vs tors. theta energy: -62.164
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: 1, replica: 3
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1760.377950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.377950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.789599 (E_RNA)
where:
Base-Base interactions energy: -1206.152
where: short stacking energy: -565.880
Base-Backbone interact. energy: -1.353
local terms energy: -554.283854
where:
bonds (distance) C4'-P energy: -99.584
bonds (distance) P-C4' energy: -94.668
flat angles C4'-P-C4' energy: -111.320
flat angles P-C4'-P energy: -70.073
tors. eta vs tors. theta energy: -178.639
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: 354
Temperature: 0.950000
Total energy: -1617.183555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.183555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.880766 (E_RNA)
where:
Base-Base interactions energy: -1117.388
where: short stacking energy: -466.950
Base-Backbone interact. energy: -1.323
local terms energy: -499.169684
where:
bonds (distance) C4'-P energy: -90.876
bonds (distance) P-C4' energy: -92.004
flat angles C4'-P-C4' energy: -88.134
flat angles P-C4'-P energy: -82.608
tors. eta vs tors. theta energy: -145.548
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: 3, replica: 9
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1562.156460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.156460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.684520 (E_RNA)
where:
Base-Base interactions energy: -1073.438
where: short stacking energy: -473.853
Base-Backbone interact. energy: -1.489
local terms energy: -488.758322
where:
bonds (distance) C4'-P energy: -75.863
bonds (distance) P-C4' energy: -92.357
flat angles C4'-P-C4' energy: -109.775
flat angles P-C4'-P energy: -72.524
tors. eta vs tors. theta energy: -138.240
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: 4, replica: 10
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1483.205189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.205189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.071948 (E_RNA)
where:
Base-Base interactions energy: -999.173
where: short stacking energy: -423.081
Base-Backbone interact. energy: -2.891
local terms energy: -482.007877
where:
bonds (distance) C4'-P energy: -81.412
bonds (distance) P-C4' energy: -92.356
flat angles C4'-P-C4' energy: -103.748
flat angles P-C4'-P energy: -68.084
tors. eta vs tors. theta energy: -136.408
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: 4
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1409.158646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.031864 (E_RNA)
where:
Base-Base interactions energy: -958.201
where: short stacking energy: -423.905
Base-Backbone interact. energy: -3.064
local terms energy: -448.766575
where:
bonds (distance) C4'-P energy: -89.088
bonds (distance) P-C4' energy: -81.942
flat angles C4'-P-C4' energy: -99.633
flat angles P-C4'-P energy: -63.430
tors. eta vs tors. theta energy: -114.674
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: 6, replica: 7
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -1278.717165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.717165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.944649 (E_RNA)
where:
Base-Base interactions energy: -857.317
where: short stacking energy: -367.018
Base-Backbone interact. energy: 2.590
local terms energy: -425.217063
where:
bonds (distance) C4'-P energy: -102.659
bonds (distance) P-C4' energy: -85.394
flat angles C4'-P-C4' energy: -88.392
flat angles P-C4'-P energy: -52.916
tors. eta vs tors. theta energy: -95.856
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: 2
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -1247.040483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.040483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.014497 (E_RNA)
where:
Base-Base interactions energy: -820.863
where: short stacking energy: -362.515
Base-Backbone interact. energy: -1.188
local terms energy: -426.963059
where:
bonds (distance) C4'-P energy: -78.743
bonds (distance) P-C4' energy: -76.583
flat angles C4'-P-C4' energy: -98.928
flat angles P-C4'-P energy: -61.961
tors. eta vs tors. theta energy: -110.748
Dist. restrs. and SS energy: 1.974 (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: 1
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -1205.049710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.049710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.301122 (E_RNA)
where:
Base-Base interactions energy: -815.908
where: short stacking energy: -325.732
Base-Backbone interact. energy: 6.096
local terms energy: -396.489210
where:
bonds (distance) C4'-P energy: -79.470
bonds (distance) P-C4' energy: -83.829
flat angles C4'-P-C4' energy: -90.951
flat angles P-C4'-P energy: -62.808
tors. eta vs tors. theta energy: -79.431
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: 9, replica: 6
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -1067.815951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.815951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.221212 (E_RNA)
where:
Base-Base interactions energy: -704.798
where: short stacking energy: -285.484
Base-Backbone interact. energy: 8.615
local terms energy: -373.038569
where:
bonds (distance) C4'-P energy: -71.054
bonds (distance) P-C4' energy: -88.012
flat angles C4'-P-C4' energy: -86.687
flat angles P-C4'-P energy: -48.285
tors. eta vs tors. theta energy: -79.000
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: 10, replica: 5
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -1037.523411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.523411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.528140 (E_RNA)
where:
Base-Base interactions energy: -706.839
where: short stacking energy: -308.536
Base-Backbone interact. energy: 5.843
local terms energy: -337.532483
where:
bonds (distance) C4'-P energy: -61.030
bonds (distance) P-C4' energy: -73.930
flat angles C4'-P-C4' energy: -81.136
flat angles P-C4'-P energy: -46.831
tors. eta vs tors. theta energy: -74.606
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: 1, replica: 3
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1747.116697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.116697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.718851 (E_RNA)
where:
Base-Base interactions energy: -1199.829
where: short stacking energy: -524.200
Base-Backbone interact. energy: 0.206
local terms energy: -548.095059
where:
bonds (distance) C4'-P energy: -100.848
bonds (distance) P-C4' energy: -87.578
flat angles C4'-P-C4' energy: -106.747
flat angles P-C4'-P energy: -83.500
tors. eta vs tors. theta energy: -169.422
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: 355
Temperature: 0.950000
Total energy: -1637.115242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.115242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.002741 (E_RNA)
where:
Base-Base interactions energy: -1138.390
where: short stacking energy: -502.097
Base-Backbone interact. energy: -2.110
local terms energy: -497.502983
where:
bonds (distance) C4'-P energy: -83.649
bonds (distance) P-C4' energy: -100.227
flat angles C4'-P-C4' energy: -103.174
flat angles P-C4'-P energy: -75.439
tors. eta vs tors. theta energy: -135.015
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: 3, replica: 9
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1556.129867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.129867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.266498 (E_RNA)
where:
Base-Base interactions energy: -1058.403
where: short stacking energy: -423.196
Base-Backbone interact. energy: 2.484
local terms energy: -501.347140
where:
bonds (distance) C4'-P energy: -97.258
bonds (distance) P-C4' energy: -94.506
flat angles C4'-P-C4' energy: -106.003
flat angles P-C4'-P energy: -73.290
tors. eta vs tors. theta energy: -130.290
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: 4, replica: 10
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1492.553874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.553874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.241029 (E_RNA)
where:
Base-Base interactions energy: -1030.008
where: short stacking energy: -439.796
Base-Backbone interact. energy: -0.358
local terms energy: -462.875149
where:
bonds (distance) C4'-P energy: -86.130
bonds (distance) P-C4' energy: -93.872
flat angles C4'-P-C4' energy: -92.307
flat angles P-C4'-P energy: -61.797
tors. eta vs tors. theta energy: -128.770
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: 5, replica: 4
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1405.037262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.037262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.967712 (E_RNA)
where:
Base-Base interactions energy: -951.166
where: short stacking energy: -416.181
Base-Backbone interact. energy: -0.898
local terms energy: -453.904270
where:
bonds (distance) C4'-P energy: -83.838
bonds (distance) P-C4' energy: -81.037
flat angles C4'-P-C4' energy: -103.823
flat angles P-C4'-P energy: -67.250
tors. eta vs tors. theta energy: -117.956
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: 6, replica: 2
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1319.110869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.110869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.105944 (E_RNA)
where:
Base-Base interactions energy: -888.955
where: short stacking energy: -399.030
Base-Backbone interact. energy: 0.987
local terms energy: -432.137912
where:
bonds (distance) C4'-P energy: -81.611
bonds (distance) P-C4' energy: -82.268
flat angles C4'-P-C4' energy: -85.372
flat angles P-C4'-P energy: -65.229
tors. eta vs tors. theta energy: -117.659
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: 7, replica: 7
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -1233.659564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.659564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.120752 (E_RNA)
where:
Base-Base interactions energy: -813.031
where: short stacking energy: -339.015
Base-Backbone interact. energy: 1.011
local terms energy: -424.101604
where:
bonds (distance) C4'-P energy: -93.823
bonds (distance) P-C4' energy: -82.906
flat angles C4'-P-C4' energy: -90.961
flat angles P-C4'-P energy: -61.706
tors. eta vs tors. theta energy: -94.705
Dist. restrs. and SS energy: 2.461 (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: 1
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -1217.519376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.519376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.583332 (E_RNA)
where:
Base-Base interactions energy: -820.333
where: short stacking energy: -342.089
Base-Backbone interact. energy: -1.911
local terms energy: -396.339411
where:
bonds (distance) C4'-P energy: -82.938
bonds (distance) P-C4' energy: -72.440
flat angles C4'-P-C4' energy: -82.534
flat angles P-C4'-P energy: -70.055
tors. eta vs tors. theta energy: -88.372
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: 9, replica: 6
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -1084.906357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.906357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.299061 (E_RNA)
where:
Base-Base interactions energy: -725.400
where: short stacking energy: -307.493
Base-Backbone interact. energy: -0.819
local terms energy: -360.080441
where:
bonds (distance) C4'-P energy: -70.848
bonds (distance) P-C4' energy: -83.141
flat angles C4'-P-C4' energy: -75.153
flat angles P-C4'-P energy: -57.518
tors. eta vs tors. theta energy: -73.420
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -1074.948682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.948682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.887790 (E_RNA)
where:
Base-Base interactions energy: -732.978
where: short stacking energy: -297.225
Base-Backbone interact. energy: 3.601
local terms energy: -346.510545
where:
bonds (distance) C4'-P energy: -82.634
bonds (distance) P-C4' energy: -58.200
flat angles C4'-P-C4' energy: -82.106
flat angles P-C4'-P energy: -44.522
tors. eta vs tors. theta energy: -79.048
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: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1751.982932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.982932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.622487 (E_RNA)
where:
Base-Base interactions energy: -1191.625
where: short stacking energy: -524.325
Base-Backbone interact. energy: -1.314
local terms energy: -559.683553
where:
bonds (distance) C4'-P energy: -99.262
bonds (distance) P-C4' energy: -99.735
flat angles C4'-P-C4' energy: -119.592
flat angles P-C4'-P energy: -74.167
tors. eta vs tors. theta energy: -166.927
Dist. restrs. and SS energy: 0.640 (S_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: 356
Temperature: 0.950000
Total energy: -1604.686968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.686968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.781927 (E_RNA)
where:
Base-Base interactions energy: -1088.258
where: short stacking energy: -478.546
Base-Backbone interact. energy: -1.924
local terms energy: -515.599235
where:
bonds (distance) C4'-P energy: -92.986
bonds (distance) P-C4' energy: -96.707
flat angles C4'-P-C4' energy: -103.506
flat angles P-C4'-P energy: -74.604
tors. eta vs tors. theta energy: -147.796
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: 10
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1549.654773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.654773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.744741 (E_RNA)
where:
Base-Base interactions energy: -1049.857
where: short stacking energy: -479.695
Base-Backbone interact. energy: -0.441
local terms energy: -501.446826
where:
bonds (distance) C4'-P energy: -84.037
bonds (distance) P-C4' energy: -98.965
flat angles C4'-P-C4' energy: -98.027
flat angles P-C4'-P energy: -71.325
tors. eta vs tors. theta energy: -149.093
Dist. restrs. and SS energy: 2.090 (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: 9
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1536.548433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.548433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.494423 (E_RNA)
where:
Base-Base interactions energy: -1059.915
where: short stacking energy: -471.345
Base-Backbone interact. energy: -0.459
local terms energy: -477.119867
where:
bonds (distance) C4'-P energy: -91.774
bonds (distance) P-C4' energy: -80.449
flat angles C4'-P-C4' energy: -102.567
flat angles P-C4'-P energy: -62.499
tors. eta vs tors. theta energy: -139.831
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: 5, replica: 4
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1376.216886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.216886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.668209 (E_RNA)
where:
Base-Base interactions energy: -922.540
where: short stacking energy: -406.041
Base-Backbone interact. energy: -4.801
local terms energy: -449.326416
where:
bonds (distance) C4'-P energy: -75.718
bonds (distance) P-C4' energy: -89.422
flat angles C4'-P-C4' energy: -99.948
flat angles P-C4'-P energy: -71.862
tors. eta vs tors. theta energy: -112.377
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: 6, replica: 2
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -1306.311880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.311880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.333899 (E_RNA)
where:
Base-Base interactions energy: -875.945
where: short stacking energy: -357.066
Base-Backbone interact. energy: 1.203
local terms energy: -433.591811
where:
bonds (distance) C4'-P energy: -88.630
bonds (distance) P-C4' energy: -86.990
flat angles C4'-P-C4' energy: -88.822
flat angles P-C4'-P energy: -60.945
tors. eta vs tors. theta energy: -108.204
Dist. restrs. and SS energy: 2.022 (S_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: 356
Temperature: 1.200000
Total energy: -1236.515970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.515970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.279817 (E_RNA)
where:
Base-Base interactions energy: -821.374
where: short stacking energy: -358.652
Base-Backbone interact. energy: 0.258
local terms energy: -417.163461
where:
bonds (distance) C4'-P energy: -92.251
bonds (distance) P-C4' energy: -94.410
flat angles C4'-P-C4' energy: -91.496
flat angles P-C4'-P energy: -53.460
tors. eta vs tors. theta energy: -85.546
Dist. restrs. and SS energy: 1.764 (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: 1
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -1221.190243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.190243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.675426 (E_RNA)
where:
Base-Base interactions energy: -814.355
where: short stacking energy: -344.758
Base-Backbone interact. energy: -0.622
local terms energy: -407.698804
where:
bonds (distance) C4'-P energy: -77.253
bonds (distance) P-C4' energy: -81.256
flat angles C4'-P-C4' energy: -89.200
flat angles P-C4'-P energy: -57.401
tors. eta vs tors. theta energy: -102.590
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: 9, replica: 6
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -1068.185565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.185565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.840349 (E_RNA)
where:
Base-Base interactions energy: -717.698
where: short stacking energy: -292.931
Base-Backbone interact. energy: 0.953
local terms energy: -353.094778
where:
bonds (distance) C4'-P energy: -78.940
bonds (distance) P-C4' energy: -80.224
flat angles C4'-P-C4' energy: -74.899
flat angles P-C4'-P energy: -44.402
tors. eta vs tors. theta energy: -74.630
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: 5
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -1042.652547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.652547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.467455 (E_RNA)
where:
Base-Base interactions energy: -677.998
where: short stacking energy: -282.892
Base-Backbone interact. energy: 1.084
local terms energy: -367.553613
where:
bonds (distance) C4'-P energy: -86.805
bonds (distance) P-C4' energy: -76.279
flat angles C4'-P-C4' energy: -72.607
flat angles P-C4'-P energy: -57.399
tors. eta vs tors. theta energy: -74.465
Dist. restrs. and SS energy: 1.815 (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: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1737.196219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.196219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.319127 (E_RNA)
where:
Base-Base interactions energy: -1194.919
where: short stacking energy: -515.707
Base-Backbone interact. energy: -1.165
local terms energy: -542.235695
where:
bonds (distance) C4'-P energy: -89.013
bonds (distance) P-C4' energy: -100.618
flat angles C4'-P-C4' energy: -115.160
flat angles P-C4'-P energy: -73.270
tors. eta vs tors. theta energy: -164.175
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: 2, replica: 8
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1607.963375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.963375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.013452 (E_RNA)
where:
Base-Base interactions energy: -1083.609
where: short stacking energy: -465.663
Base-Backbone interact. energy: -2.132
local terms energy: -523.273098
where:
bonds (distance) C4'-P energy: -101.398
bonds (distance) P-C4' energy: -98.623
flat angles C4'-P-C4' energy: -108.286
flat angles P-C4'-P energy: -64.172
tors. eta vs tors. theta energy: -150.794
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: 357
Temperature: 1.000000
Total energy: -1584.805975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.805975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.437082 (E_RNA)
where:
Base-Base interactions energy: -1093.130
where: short stacking energy: -480.496
Base-Backbone interact. energy: -0.985
local terms energy: -492.321601
where:
bonds (distance) C4'-P energy: -86.257
bonds (distance) P-C4' energy: -84.350
flat angles C4'-P-C4' energy: -106.876
flat angles P-C4'-P energy: -65.455
tors. eta vs tors. theta energy: -149.383
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: 4, replica: 9
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1502.624727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.624727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.011081 (E_RNA)
where:
Base-Base interactions energy: -1025.424
where: short stacking energy: -438.378
Base-Backbone interact. energy: 0.498
local terms energy: -478.084480
where:
bonds (distance) C4'-P energy: -86.444
bonds (distance) P-C4' energy: -87.194
flat angles C4'-P-C4' energy: -105.665
flat angles P-C4'-P energy: -61.990
tors. eta vs tors. theta energy: -136.792
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: 5, replica: 4
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1360.793930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.793930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.375718 (E_RNA)
where:
Base-Base interactions energy: -912.947
where: short stacking energy: -403.122
Base-Backbone interact. energy: 0.174
local terms energy: -449.601943
where:
bonds (distance) C4'-P energy: -92.801
bonds (distance) P-C4' energy: -81.823
flat angles C4'-P-C4' energy: -87.980
flat angles P-C4'-P energy: -65.281
tors. eta vs tors. theta energy: -121.717
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: 6, replica: 2
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1316.095438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.095438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.484271 (E_RNA)
where:
Base-Base interactions energy: -903.826
where: short stacking energy: -399.356
Base-Backbone interact. energy: -1.238
local terms energy: -413.419694
where:
bonds (distance) C4'-P energy: -62.876
bonds (distance) P-C4' energy: -81.804
flat angles C4'-P-C4' energy: -100.184
flat angles P-C4'-P energy: -60.397
tors. eta vs tors. theta energy: -108.158
Dist. restrs. and SS energy: 2.389 (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: 357
Temperature: 1.200000
Total energy: -1222.592800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.592800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.332693 (E_RNA)
where:
Base-Base interactions energy: -838.196
where: short stacking energy: -348.327
Base-Backbone interact. energy: -1.272
local terms energy: -383.864564
where:
bonds (distance) C4'-P energy: -63.875
bonds (distance) P-C4' energy: -72.720
flat angles C4'-P-C4' energy: -96.092
flat angles P-C4'-P energy: -47.778
tors. eta vs tors. theta energy: -103.400
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: 1
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -1218.769406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.769406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.672963 (E_RNA)
where:
Base-Base interactions energy: -823.337
where: short stacking energy: -371.293
Base-Backbone interact. energy: -0.196
local terms energy: -396.140405
where:
bonds (distance) C4'-P energy: -94.151
bonds (distance) P-C4' energy: -69.221
flat angles C4'-P-C4' energy: -67.784
flat angles P-C4'-P energy: -55.492
tors. eta vs tors. theta energy: -109.493
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: 9, replica: 6
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -1062.146097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.146097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.914096 (E_RNA)
where:
Base-Base interactions energy: -715.433
where: short stacking energy: -293.254
Base-Backbone interact. energy: -1.733
local terms energy: -347.747698
where:
bonds (distance) C4'-P energy: -90.108
bonds (distance) P-C4' energy: -73.159
flat angles C4'-P-C4' energy: -74.384
flat angles P-C4'-P energy: -36.964
tors. eta vs tors. theta energy: -73.131
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: 10, replica: 5
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -1046.892256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.892256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.528005 (E_RNA)
where:
Base-Base interactions energy: -692.355
where: short stacking energy: -305.825
Base-Backbone interact. energy: 0.327
local terms energy: -356.499509
where:
bonds (distance) C4'-P energy: -82.232
bonds (distance) P-C4' energy: -71.831
flat angles C4'-P-C4' energy: -81.063
flat angles P-C4'-P energy: -50.209
tors. eta vs tors. theta energy: -71.165
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: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1759.652616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.652616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.036906 (E_RNA)
where:
Base-Base interactions energy: -1202.612
where: short stacking energy: -550.489
Base-Backbone interact. energy: -0.629
local terms energy: -556.796068
where:
bonds (distance) C4'-P energy: -85.604
bonds (distance) P-C4' energy: -110.142
flat angles C4'-P-C4' energy: -108.339
flat angles P-C4'-P energy: -77.649
tors. eta vs tors. theta energy: -175.062
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: 2, replica: 8
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1610.911480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.911480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.777337 (E_RNA)
where:
Base-Base interactions energy: -1099.739
where: short stacking energy: -495.413
Base-Backbone interact. energy: -2.679
local terms energy: -509.359580
where:
bonds (distance) C4'-P energy: -90.590
bonds (distance) P-C4' energy: -97.224
flat angles C4'-P-C4' energy: -97.294
flat angles P-C4'-P energy: -73.262
tors. eta vs tors. theta energy: -150.990
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: 3, replica: 10
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1573.143863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.143863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.748770 (E_RNA)
where:
Base-Base interactions energy: -1080.685
where: short stacking energy: -484.422
Base-Backbone interact. energy: -0.395
local terms energy: -494.668526
where:
bonds (distance) C4'-P energy: -93.467
bonds (distance) P-C4' energy: -86.941
flat angles C4'-P-C4' energy: -99.756
flat angles P-C4'-P energy: -64.881
tors. eta vs tors. theta energy: -149.624
Dist. restrs. and SS energy: 2.605 (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: 9
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1522.536255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.536255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.547972 (E_RNA)
where:
Base-Base interactions energy: -1033.843
where: short stacking energy: -445.158
Base-Backbone interact. energy: 0.624
local terms energy: -490.328554
where:
bonds (distance) C4'-P energy: -88.272
bonds (distance) P-C4' energy: -86.134
flat angles C4'-P-C4' energy: -107.081
flat angles P-C4'-P energy: -70.479
tors. eta vs tors. theta energy: -138.363
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: 5, replica: 2
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1379.490005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.490005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.675154 (E_RNA)
where:
Base-Base interactions energy: -896.555
where: short stacking energy: -404.331
Base-Backbone interact. energy: -1.969
local terms energy: -482.150275
where:
bonds (distance) C4'-P energy: -88.027
bonds (distance) P-C4' energy: -95.759
flat angles C4'-P-C4' energy: -106.154
flat angles P-C4'-P energy: -75.678
tors. eta vs tors. theta energy: -116.533
Dist. restrs. and SS energy: 1.185 (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: 4
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -1315.011844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.011844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.659142 (E_RNA)
where:
Base-Base interactions energy: -908.260
where: short stacking energy: -381.458
Base-Backbone interact. energy: -2.472
local terms energy: -405.926749
where:
bonds (distance) C4'-P energy: -75.967
bonds (distance) P-C4' energy: -84.382
flat angles C4'-P-C4' energy: -93.192
flat angles P-C4'-P energy: -40.184
tors. eta vs tors. theta energy: -112.202
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: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -1224.316102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.316102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.527033 (E_RNA)
where:
Base-Base interactions energy: -810.752
where: short stacking energy: -328.913
Base-Backbone interact. energy: 3.037
local terms energy: -418.812094
where:
bonds (distance) C4'-P energy: -67.927
bonds (distance) P-C4' energy: -86.175
flat angles C4'-P-C4' energy: -99.090
flat angles P-C4'-P energy: -75.667
tors. eta vs tors. theta energy: -89.953
Dist. restrs. and SS energy: 2.211 (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: 7
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -1179.091939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.091939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.086510 (E_RNA)
where:
Base-Base interactions energy: -792.768
where: short stacking energy: -344.953
Base-Backbone interact. energy: 6.870
local terms energy: -394.188097
where:
bonds (distance) C4'-P energy: -69.998
bonds (distance) P-C4' energy: -86.799
flat angles C4'-P-C4' energy: -92.127
flat angles P-C4'-P energy: -48.944
tors. eta vs tors. theta energy: -96.320
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: 9, replica: 5
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -1103.116364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.116364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.085898 (E_RNA)
where:
Base-Base interactions energy: -740.783
where: short stacking energy: -317.110
Base-Backbone interact. energy: -0.683
local terms energy: -362.619618
where:
bonds (distance) C4'-P energy: -72.691
bonds (distance) P-C4' energy: -73.483
flat angles C4'-P-C4' energy: -81.175
flat angles P-C4'-P energy: -57.080
tors. eta vs tors. theta energy: -78.191
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: 10, replica: 6
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -1078.451248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.451248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.552862 (E_RNA)
where:
Base-Base interactions energy: -711.565
where: short stacking energy: -309.854
Base-Backbone interact. energy: 0.108
local terms energy: -368.095879
where:
bonds (distance) C4'-P energy: -89.140
bonds (distance) P-C4' energy: -80.493
flat angles C4'-P-C4' energy: -81.906
flat angles P-C4'-P energy: -43.355
tors. eta vs tors. theta energy: -73.201
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: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1747.262191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.262191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.007801 (E_RNA)
where:
Base-Base interactions energy: -1173.498
where: short stacking energy: -517.213
Base-Backbone interact. energy: -2.149
local terms energy: -572.360593
where:
bonds (distance) C4'-P energy: -106.685
bonds (distance) P-C4' energy: -105.557
flat angles C4'-P-C4' energy: -114.503
flat angles P-C4'-P energy: -83.283
tors. eta vs tors. theta energy: -162.332
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: 2, replica: 8
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1636.050185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.050185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.584498 (E_RNA)
where:
Base-Base interactions energy: -1113.228
where: short stacking energy: -478.325
Base-Backbone interact. energy: -2.495
local terms energy: -521.861558
where:
bonds (distance) C4'-P energy: -105.807
bonds (distance) P-C4' energy: -90.844
flat angles C4'-P-C4' energy: -106.522
flat angles P-C4'-P energy: -77.783
tors. eta vs tors. theta energy: -140.905
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: 3, replica: 10
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1553.009723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.009723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.504962 (E_RNA)
where:
Base-Base interactions energy: -1074.017
where: short stacking energy: -463.799
Base-Backbone interact. energy: -1.045
local terms energy: -479.442381
where:
bonds (distance) C4'-P energy: -84.904
bonds (distance) P-C4' energy: -95.367
flat angles C4'-P-C4' energy: -106.977
flat angles P-C4'-P energy: -52.368
tors. eta vs tors. theta energy: -139.827
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: 4, replica: 9
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1529.913105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.913105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.603208 (E_RNA)
where:
Base-Base interactions energy: -1037.618
where: short stacking energy: -448.360
Base-Backbone interact. energy: -1.021
local terms energy: -492.964007
where:
bonds (distance) C4'-P energy: -93.490
bonds (distance) P-C4' energy: -72.204
flat angles C4'-P-C4' energy: -110.598
flat angles P-C4'-P energy: -71.264
tors. eta vs tors. theta energy: -145.408
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: 5, replica: 2
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1402.740906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.580414 (E_RNA)
where:
Base-Base interactions energy: -964.881
where: short stacking energy: -411.358
Base-Backbone interact. energy: -0.425
local terms energy: -438.273535
where:
bonds (distance) C4'-P energy: -83.093
bonds (distance) P-C4' energy: -93.447
flat angles C4'-P-C4' energy: -83.311
flat angles P-C4'-P energy: -60.912
tors. eta vs tors. theta energy: -117.511
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: 4
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1344.673228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.673228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.595375 (E_RNA)
where:
Base-Base interactions energy: -884.948
where: short stacking energy: -386.370
Base-Backbone interact. energy: -0.123
local terms energy: -460.524620
where:
bonds (distance) C4'-P energy: -80.401
bonds (distance) P-C4' energy: -90.893
flat angles C4'-P-C4' energy: -101.621
flat angles P-C4'-P energy: -68.660
tors. eta vs tors. theta energy: -118.949
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: 359
Temperature: 1.200000
Total energy: -1241.102532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.102532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.753983 (E_RNA)
where:
Base-Base interactions energy: -837.937
where: short stacking energy: -335.121
Base-Backbone interact. energy: -3.648
local terms energy: -400.169719
where:
bonds (distance) C4'-P energy: -60.055
bonds (distance) P-C4' energy: -77.891
flat angles C4'-P-C4' energy: -101.440
flat angles P-C4'-P energy: -70.498
tors. eta vs tors. theta energy: -90.286
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: 7
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -1263.021369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.021369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.794445 (E_RNA)
where:
Base-Base interactions energy: -834.893
where: short stacking energy: -352.763
Base-Backbone interact. energy: 5.387
local terms energy: -434.288174
where:
bonds (distance) C4'-P energy: -77.858
bonds (distance) P-C4' energy: -87.837
flat angles C4'-P-C4' energy: -104.554
flat angles P-C4'-P energy: -60.123
tors. eta vs tors. theta energy: -103.916
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: 9, replica: 5
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -1104.298460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.298460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.786029 (E_RNA)
where:
Base-Base interactions energy: -696.925
where: short stacking energy: -311.142
Base-Backbone interact. energy: 0.438
local terms energy: -409.298305
where:
bonds (distance) C4'-P energy: -83.528
bonds (distance) P-C4' energy: -90.620
flat angles C4'-P-C4' energy: -82.714
flat angles P-C4'-P energy: -62.183
tors. eta vs tors. theta energy: -90.253
Dist. restrs. and SS energy: 1.488 (S_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: 359
Temperature: 1.350000
Total energy: -1083.473630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.473630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.663458 (E_RNA)
where:
Base-Base interactions energy: -700.227
where: short stacking energy: -313.766
Base-Backbone interact. energy: -1.096
local terms energy: -384.340900
where:
bonds (distance) C4'-P energy: -82.526
bonds (distance) P-C4' energy: -62.468
flat angles C4'-P-C4' energy: -82.891
flat angles P-C4'-P energy: -63.364
tors. eta vs tors. theta energy: -93.091
Dist. restrs. and SS energy: 2.190 (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: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1761.986872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.986872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1762.925825 (E_RNA)
where:
Base-Base interactions energy: -1209.651
where: short stacking energy: -522.319
Base-Backbone interact. energy: -2.488
local terms energy: -550.787411
where:
bonds (distance) C4'-P energy: -98.356
bonds (distance) P-C4' energy: -98.435
flat angles C4'-P-C4' energy: -109.727
flat angles P-C4'-P energy: -74.944
tors. eta vs tors. theta energy: -169.326
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: 2, replica: 8
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1663.038170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.038170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.946244 (E_RNA)
where:
Base-Base interactions energy: -1130.579
where: short stacking energy: -478.420
Base-Backbone interact. energy: -0.927
local terms energy: -533.440550
where:
bonds (distance) C4'-P energy: -105.477
bonds (distance) P-C4' energy: -93.464
flat angles C4'-P-C4' energy: -107.105
flat angles P-C4'-P energy: -75.819
tors. eta vs tors. theta energy: -151.576
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: 3, replica: 10
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1570.374757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.374757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.193156 (E_RNA)
where:
Base-Base interactions energy: -1085.260
where: short stacking energy: -469.959
Base-Backbone interact. energy: -1.006
local terms energy: -484.927188
where:
bonds (distance) C4'-P energy: -68.607
bonds (distance) P-C4' energy: -88.824
flat angles C4'-P-C4' energy: -110.978
flat angles P-C4'-P energy: -69.550
tors. eta vs tors. theta energy: -146.968
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: 9
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1559.895240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.895240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.606311 (E_RNA)
where:
Base-Base interactions energy: -1072.881
where: short stacking energy: -451.888
Base-Backbone interact. energy: -0.731
local terms energy: -487.993956
where:
bonds (distance) C4'-P energy: -85.039
bonds (distance) P-C4' energy: -90.875
flat angles C4'-P-C4' energy: -102.106
flat angles P-C4'-P energy: -68.799
tors. eta vs tors. theta energy: -141.175
Dist. restrs. and SS energy: 1.711 (S_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: 360
Temperature: 1.100000
Total energy: -1350.849976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.849976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.274097 (E_RNA)
where:
Base-Base interactions energy: -925.487
where: short stacking energy: -403.834
Base-Backbone interact. energy: -0.096
local terms energy: -426.691350
where:
bonds (distance) C4'-P energy: -80.309
bonds (distance) P-C4' energy: -69.628
flat angles C4'-P-C4' energy: -95.938
flat angles P-C4'-P energy: -70.653
tors. eta vs tors. theta energy: -110.163
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: 6, replica: 4
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -1324.644990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.644990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.064212 (E_RNA)
where:
Base-Base interactions energy: -882.996
where: short stacking energy: -393.667
Base-Backbone interact. energy: -2.973
local terms energy: -441.095747
where:
bonds (distance) C4'-P energy: -93.243
bonds (distance) P-C4' energy: -78.993
flat angles C4'-P-C4' energy: -94.783
flat angles P-C4'-P energy: -52.977
tors. eta vs tors. theta energy: -121.100
Dist. restrs. and SS energy: 2.419 (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: 1
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -1263.728945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.728945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.543993 (E_RNA)
where:
Base-Base interactions energy: -867.897
where: short stacking energy: -374.140
Base-Backbone interact. energy: 6.314
local terms energy: -402.961620
where:
bonds (distance) C4'-P energy: -83.846
bonds (distance) P-C4' energy: -74.191
flat angles C4'-P-C4' energy: -82.542
flat angles P-C4'-P energy: -62.797
tors. eta vs tors. theta energy: -99.586
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: 8, replica: 7
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -1193.777388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.777388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.387396 (E_RNA)
where:
Base-Base interactions energy: -804.485
where: short stacking energy: -356.072
Base-Backbone interact. energy: -0.509
local terms energy: -390.393345
where:
bonds (distance) C4'-P energy: -67.747
bonds (distance) P-C4' energy: -87.560
flat angles C4'-P-C4' energy: -83.135
flat angles P-C4'-P energy: -50.948
tors. eta vs tors. theta energy: -101.003
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: 9, replica: 6
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -1094.535519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.535519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.219371 (E_RNA)
where:
Base-Base interactions energy: -704.076
where: short stacking energy: -294.884
Base-Backbone interact. energy: -1.019
local terms energy: -391.123533
where:
bonds (distance) C4'-P energy: -85.816
bonds (distance) P-C4' energy: -74.404
flat angles C4'-P-C4' energy: -78.253
flat angles P-C4'-P energy: -64.448
tors. eta vs tors. theta energy: -88.202
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -1050.255619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.255619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.638998 (E_RNA)
where:
Base-Base interactions energy: -693.963
where: short stacking energy: -292.116
Base-Backbone interact. energy: 0.128
local terms energy: -357.803945
where:
bonds (distance) C4'-P energy: -74.579
bonds (distance) P-C4' energy: -83.975
flat angles C4'-P-C4' energy: -81.802
flat angles P-C4'-P energy: -49.407
tors. eta vs tors. theta energy: -68.041
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: 1, replica: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1747.347136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.347136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.688987 (E_RNA)
where:
Base-Base interactions energy: -1211.605
where: short stacking energy: -528.366
Base-Backbone interact. energy: 0.889
local terms energy: -536.972988
where:
bonds (distance) C4'-P energy: -85.020
bonds (distance) P-C4' energy: -96.106
flat angles C4'-P-C4' energy: -111.644
flat angles P-C4'-P energy: -79.674
tors. eta vs tors. theta energy: -164.529
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: 8
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1651.460093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.460093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.995487 (E_RNA)
where:
Base-Base interactions energy: -1140.279
where: short stacking energy: -503.247
Base-Backbone interact. energy: -0.895
local terms energy: -511.821529
where:
bonds (distance) C4'-P energy: -84.823
bonds (distance) P-C4' energy: -88.814
flat angles C4'-P-C4' energy: -119.341
flat angles P-C4'-P energy: -74.574
tors. eta vs tors. theta energy: -144.271
Dist. restrs. and SS energy: 1.535 (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: 10
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1570.197322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.197322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.995114 (E_RNA)
where:
Base-Base interactions energy: -1065.395
where: short stacking energy: -463.105
Base-Backbone interact. energy: 0.115
local terms energy: -505.714635
where:
bonds (distance) C4'-P energy: -86.059
bonds (distance) P-C4' energy: -87.351
flat angles C4'-P-C4' energy: -107.419
flat angles P-C4'-P energy: -73.879
tors. eta vs tors. theta energy: -151.007
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: 9
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1545.918646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.918646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.640356 (E_RNA)
where:
Base-Base interactions energy: -1038.641
where: short stacking energy: -467.590
Base-Backbone interact. energy: -0.504
local terms energy: -509.495503
where:
bonds (distance) C4'-P energy: -97.471
bonds (distance) P-C4' energy: -85.638
flat angles C4'-P-C4' energy: -109.869
flat angles P-C4'-P energy: -68.913
tors. eta vs tors. theta energy: -147.604
Dist. restrs. and SS energy: 2.722 (S_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: 361
Temperature: 1.100000
Total energy: -1434.879125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.879125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.919145 (E_RNA)
where:
Base-Base interactions energy: -954.735
where: short stacking energy: -409.564
Base-Backbone interact. energy: 3.050
local terms energy: -484.234611
where:
bonds (distance) C4'-P energy: -95.861
bonds (distance) P-C4' energy: -86.425
flat angles C4'-P-C4' energy: -98.126
flat angles P-C4'-P energy: -76.254
tors. eta vs tors. theta energy: -127.569
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: 6, replica: 1
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -1305.448554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.448554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.257856 (E_RNA)
where:
Base-Base interactions energy: -873.767
where: short stacking energy: -400.148
Base-Backbone interact. energy: 1.460
local terms energy: -434.951693
where:
bonds (distance) C4'-P energy: -75.496
bonds (distance) P-C4' energy: -81.919
flat angles C4'-P-C4' energy: -102.259
flat angles P-C4'-P energy: -59.733
tors. eta vs tors. theta energy: -115.545
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: 7, replica: 4
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -1230.356094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.356094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.012336 (E_RNA)
where:
Base-Base interactions energy: -813.746
where: short stacking energy: -337.586
Base-Backbone interact. energy: -0.277
local terms energy: -417.988938
where:
bonds (distance) C4'-P energy: -79.365
bonds (distance) P-C4' energy: -84.863
flat angles C4'-P-C4' energy: -104.354
flat angles P-C4'-P energy: -50.204
tors. eta vs tors. theta energy: -99.203
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: 8, replica: 7
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -1187.308704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.308704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.136003 (E_RNA)
where:
Base-Base interactions energy: -817.096
where: short stacking energy: -336.122
Base-Backbone interact. energy: 0.921
local terms energy: -371.961094
where:
bonds (distance) C4'-P energy: -68.222
bonds (distance) P-C4' energy: -75.693
flat angles C4'-P-C4' energy: -78.706
flat angles P-C4'-P energy: -59.480
tors. eta vs tors. theta energy: -89.861
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: 9, replica: 6
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -1094.265549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.265549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.783211 (E_RNA)
where:
Base-Base interactions energy: -728.068
where: short stacking energy: -289.774
Base-Backbone interact. energy: -1.081
local terms energy: -366.634162
where:
bonds (distance) C4'-P energy: -85.892
bonds (distance) P-C4' energy: -74.990
flat angles C4'-P-C4' energy: -83.867
flat angles P-C4'-P energy: -53.451
tors. eta vs tors. theta energy: -68.434
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: 10, replica: 5
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -1050.464975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.464975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.420272 (E_RNA)
where:
Base-Base interactions energy: -706.105
where: short stacking energy: -307.784
Base-Backbone interact. energy: -0.206
local terms energy: -350.109882
where:
bonds (distance) C4'-P energy: -82.487
bonds (distance) P-C4' energy: -65.534
flat angles C4'-P-C4' energy: -82.598
flat angles P-C4'-P energy: -48.860
tors. eta vs tors. theta energy: -70.631
Dist. restrs. and SS energy: 5.955 (S_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: 362
Temperature: 0.900000
Total energy: -1733.670626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1733.670626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.444918 (E_RNA)
where:
Base-Base interactions energy: -1191.094
where: short stacking energy: -510.625
Base-Backbone interact. energy: -3.922
local terms energy: -539.428980
where:
bonds (distance) C4'-P energy: -93.727
bonds (distance) P-C4' energy: -95.268
flat angles C4'-P-C4' energy: -113.255
flat angles P-C4'-P energy: -74.433
tors. eta vs tors. theta energy: -162.746
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: 2, replica: 8
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1657.762217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.762217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.781883 (E_RNA)
where:
Base-Base interactions energy: -1133.235
where: short stacking energy: -490.052
Base-Backbone interact. energy: -1.113
local terms energy: -524.434059
where:
bonds (distance) C4'-P energy: -93.993
bonds (distance) P-C4' energy: -88.731
flat angles C4'-P-C4' energy: -107.916
flat angles P-C4'-P energy: -78.792
tors. eta vs tors. theta energy: -155.001
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: 3, replica: 10
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1583.836202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.836202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.615518 (E_RNA)
where:
Base-Base interactions energy: -1078.877
where: short stacking energy: -483.309
Base-Backbone interact. energy: -1.333
local terms energy: -504.406243
where:
bonds (distance) C4'-P energy: -78.931
bonds (distance) P-C4' energy: -90.848
flat angles C4'-P-C4' energy: -106.314
flat angles P-C4'-P energy: -76.244
tors. eta vs tors. theta energy: -152.069
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: 4, replica: 9
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1526.488913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.488913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.371182 (E_RNA)
where:
Base-Base interactions energy: -1033.979
where: short stacking energy: -448.665
Base-Backbone interact. energy: 0.582
local terms energy: -493.974705
where:
bonds (distance) C4'-P energy: -94.292
bonds (distance) P-C4' energy: -82.514
flat angles C4'-P-C4' energy: -102.048
flat angles P-C4'-P energy: -74.953
tors. eta vs tors. theta energy: -140.168
Dist. restrs. and SS energy: 0.882 (S_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: 362
Temperature: 1.100000
Total energy: -1446.819176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.819176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.791423 (E_RNA)
where:
Base-Base interactions energy: -972.337
where: short stacking energy: -428.726
Base-Backbone interact. energy: 0.891
local terms energy: -476.345323
where:
bonds (distance) C4'-P energy: -84.900
bonds (distance) P-C4' energy: -82.438
flat angles C4'-P-C4' energy: -102.948
flat angles P-C4'-P energy: -70.455
tors. eta vs tors. theta energy: -135.604
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: 6, replica: 1
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -1284.583664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.583664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.823817 (E_RNA)
where:
Base-Base interactions energy: -854.649
where: short stacking energy: -382.099
Base-Backbone interact. energy: -1.828
local terms energy: -430.346884
where:
bonds (distance) C4'-P energy: -85.460
bonds (distance) P-C4' energy: -82.789
flat angles C4'-P-C4' energy: -94.873
flat angles P-C4'-P energy: -60.724
tors. eta vs tors. theta energy: -106.501
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: 7, replica: 7
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -1213.438574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.438574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.141622 (E_RNA)
where:
Base-Base interactions energy: -806.730
where: short stacking energy: -347.295
Base-Backbone interact. energy: 0.052
local terms energy: -407.463977
where:
bonds (distance) C4'-P energy: -79.331
bonds (distance) P-C4' energy: -72.447
flat angles C4'-P-C4' energy: -92.852
flat angles P-C4'-P energy: -63.452
tors. eta vs tors. theta energy: -99.382
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: 8, replica: 4
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -1208.386754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.386754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.528023 (E_RNA)
where:
Base-Base interactions energy: -805.662
where: short stacking energy: -343.891
Base-Backbone interact. energy: 3.666
local terms energy: -407.532795
where:
bonds (distance) C4'-P energy: -79.992
bonds (distance) P-C4' energy: -89.898
flat angles C4'-P-C4' energy: -81.613
flat angles P-C4'-P energy: -54.377
tors. eta vs tors. theta energy: -101.653
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -1097.748780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.748780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.089752 (E_RNA)
where:
Base-Base interactions energy: -707.856
where: short stacking energy: -312.045
Base-Backbone interact. energy: -1.787
local terms energy: -390.446123
where:
bonds (distance) C4'-P energy: -89.153
bonds (distance) P-C4' energy: -83.745
flat angles C4'-P-C4' energy: -82.041
flat angles P-C4'-P energy: -44.269
tors. eta vs tors. theta energy: -91.238
Dist. restrs. and SS energy: 2.341 (S_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: -1056.950846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.950846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.615387 (E_RNA)
where:
Base-Base interactions energy: -706.822
where: short stacking energy: -307.771
Base-Backbone interact. energy: -0.982
local terms energy: -350.811072
where:
bonds (distance) C4'-P energy: -51.229
bonds (distance) P-C4' energy: -77.234
flat angles C4'-P-C4' energy: -91.495
flat angles P-C4'-P energy: -54.840
tors. eta vs tors. theta energy: -76.013
Dist. restrs. and SS energy: 1.665 (S_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: 363
Temperature: 0.900000
Total energy: -1738.040502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.040502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.246809 (E_RNA)
where:
Base-Base interactions energy: -1173.642
where: short stacking energy: -509.536
Base-Backbone interact. energy: -1.776
local terms energy: -563.828081
where:
bonds (distance) C4'-P energy: -93.491
bonds (distance) P-C4' energy: -99.089
flat angles C4'-P-C4' energy: -120.282
flat angles P-C4'-P energy: -82.957
tors. eta vs tors. theta energy: -168.008
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: 2, replica: 8
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1649.997234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.997234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.608186 (E_RNA)
where:
Base-Base interactions energy: -1111.369
where: short stacking energy: -494.251
Base-Backbone interact. energy: -0.282
local terms energy: -538.957040
where:
bonds (distance) C4'-P energy: -102.820
bonds (distance) P-C4' energy: -91.687
flat angles C4'-P-C4' energy: -110.578
flat angles P-C4'-P energy: -78.163
tors. eta vs tors. theta energy: -155.708
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: 10
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1566.877962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.877962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.674907 (E_RNA)
where:
Base-Base interactions energy: -1068.157
where: short stacking energy: -438.526
Base-Backbone interact. energy: -2.453
local terms energy: -497.065666
where:
bonds (distance) C4'-P energy: -95.385
bonds (distance) P-C4' energy: -96.435
flat angles C4'-P-C4' energy: -101.260
flat angles P-C4'-P energy: -64.468
tors. eta vs tors. theta energy: -139.519
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: 4, replica: 9
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1570.820872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.820872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.833803 (E_RNA)
where:
Base-Base interactions energy: -1053.235
where: short stacking energy: -465.830
Base-Backbone interact. energy: 1.378
local terms energy: -520.976764
where:
bonds (distance) C4'-P energy: -103.265
bonds (distance) P-C4' energy: -95.340
flat angles C4'-P-C4' energy: -108.922
flat angles P-C4'-P energy: -73.641
tors. eta vs tors. theta energy: -139.808
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: 5, replica: 2
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1435.595265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.595265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.623290 (E_RNA)
where:
Base-Base interactions energy: -961.005
where: short stacking energy: -417.322
Base-Backbone interact. energy: -0.963
local terms energy: -475.655580
where:
bonds (distance) C4'-P energy: -87.231
bonds (distance) P-C4' energy: -98.679
flat angles C4'-P-C4' energy: -111.906
flat angles P-C4'-P energy: -60.263
tors. eta vs tors. theta energy: -117.576
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: 6, replica: 1
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -1267.606268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.606268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.513702 (E_RNA)
where:
Base-Base interactions energy: -836.719
where: short stacking energy: -379.416
Base-Backbone interact. energy: -1.320
local terms energy: -430.474647
where:
bonds (distance) C4'-P energy: -95.082
bonds (distance) P-C4' energy: -87.485
flat angles C4'-P-C4' energy: -85.437
flat angles P-C4'-P energy: -61.131
tors. eta vs tors. theta energy: -101.339
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: 7
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -1260.944594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.944594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.549474 (E_RNA)
where:
Base-Base interactions energy: -869.045
where: short stacking energy: -372.655
Base-Backbone interact. energy: -0.125
local terms energy: -393.379268
where:
bonds (distance) C4'-P energy: -74.929
bonds (distance) P-C4' energy: -93.374
flat angles C4'-P-C4' energy: -79.705
flat angles P-C4'-P energy: -57.317
tors. eta vs tors. theta energy: -88.054
Dist. restrs. and SS energy: 1.605 (S_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: 363
Temperature: 1.250000
Total energy: -1098.618886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.618886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.092215 (E_RNA)
where:
Base-Base interactions energy: -704.407
where: short stacking energy: -304.650
Base-Backbone interact. energy: 0.152
local terms energy: -395.836927
where:
bonds (distance) C4'-P energy: -79.661
bonds (distance) P-C4' energy: -85.882
flat angles C4'-P-C4' energy: -89.790
flat angles P-C4'-P energy: -55.734
tors. eta vs tors. theta energy: -84.771
Dist. restrs. and SS energy: 1.473 (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: 4
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -1142.635972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.635972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.172601 (E_RNA)
where:
Base-Base interactions energy: -753.042
where: short stacking energy: -296.200
Base-Backbone interact. energy: -3.936
local terms energy: -387.195068
where:
bonds (distance) C4'-P energy: -96.400
bonds (distance) P-C4' energy: -79.265
flat angles C4'-P-C4' energy: -79.463
flat angles P-C4'-P energy: -45.342
tors. eta vs tors. theta energy: -86.725
Dist. restrs. and SS energy: 1.537 (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: 6
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -1049.549044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.549044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.099603 (E_RNA)
where:
Base-Base interactions energy: -709.364
where: short stacking energy: -298.747
Base-Backbone interact. energy: -1.818
local terms energy: -338.917839
where:
bonds (distance) C4'-P energy: -67.349
bonds (distance) P-C4' energy: -72.016
flat angles C4'-P-C4' energy: -68.342
flat angles P-C4'-P energy: -56.904
tors. eta vs tors. theta energy: -74.306
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: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1733.235789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1733.235789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.798443 (E_RNA)
where:
Base-Base interactions energy: -1191.246
where: short stacking energy: -520.142
Base-Backbone interact. energy: -2.310
local terms energy: -541.242137
where:
bonds (distance) C4'-P energy: -90.671
bonds (distance) P-C4' energy: -100.761
flat angles C4'-P-C4' energy: -117.252
flat angles P-C4'-P energy: -72.485
tors. eta vs tors. theta energy: -160.073
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: 2, replica: 8
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1637.658788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.658788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.240992 (E_RNA)
where:
Base-Base interactions energy: -1110.052
where: short stacking energy: -485.147
Base-Backbone interact. energy: -1.799
local terms energy: -526.390207
where:
bonds (distance) C4'-P energy: -89.859
bonds (distance) P-C4' energy: -100.591
flat angles C4'-P-C4' energy: -113.633
flat angles P-C4'-P energy: -75.093
tors. eta vs tors. theta energy: -147.215
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: 3, replica: 10
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1568.383882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.383882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.711307 (E_RNA)
where:
Base-Base interactions energy: -1070.523
where: short stacking energy: -465.413
Base-Backbone interact. energy: -1.150
local terms energy: -498.037692
where:
bonds (distance) C4'-P energy: -95.688
bonds (distance) P-C4' energy: -94.098
flat angles C4'-P-C4' energy: -109.877
flat angles P-C4'-P energy: -70.522
tors. eta vs tors. theta energy: -127.852
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: 4, replica: 9
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1514.734799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.734799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.690181 (E_RNA)
where:
Base-Base interactions energy: -1045.760
where: short stacking energy: -446.821
Base-Backbone interact. energy: -0.146
local terms energy: -470.783373
where:
bonds (distance) C4'-P energy: -76.148
bonds (distance) P-C4' energy: -98.702
flat angles C4'-P-C4' energy: -99.104
flat angles P-C4'-P energy: -60.929
tors. eta vs tors. theta energy: -135.901
Dist. restrs. and SS energy: 1.955 (S_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: 364
Temperature: 1.100000
Total energy: -1339.349915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.349915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.107769 (E_RNA)
where:
Base-Base interactions energy: -905.360
where: short stacking energy: -396.393
Base-Backbone interact. energy: -2.454
local terms energy: -434.293353
where:
bonds (distance) C4'-P energy: -86.894
bonds (distance) P-C4' energy: -98.970
flat angles C4'-P-C4' energy: -96.293
flat angles P-C4'-P energy: -45.970
tors. eta vs tors. theta energy: -106.167
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: 6, replica: 2
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1413.044961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.044961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.895545 (E_RNA)
where:
Base-Base interactions energy: -929.293
where: short stacking energy: -394.388
Base-Backbone interact. energy: 0.377
local terms energy: -485.979903
where:
bonds (distance) C4'-P energy: -84.195
bonds (distance) P-C4' energy: -91.564
flat angles C4'-P-C4' energy: -109.072
flat angles P-C4'-P energy: -73.212
tors. eta vs tors. theta energy: -127.937
Dist. restrs. and SS energy: 1.851 (S_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: 364
Temperature: 1.200000
Total energy: -1309.895631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.895631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.567549 (E_RNA)
where:
Base-Base interactions energy: -888.054
where: short stacking energy: -373.374
Base-Backbone interact. energy: -2.099
local terms energy: -420.414966
where:
bonds (distance) C4'-P energy: -83.217
bonds (distance) P-C4' energy: -71.324
flat angles C4'-P-C4' energy: -94.246
flat angles P-C4'-P energy: -69.323
tors. eta vs tors. theta energy: -102.305
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: 8, replica: 5
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -1105.374025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.374025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.404947 (E_RNA)
where:
Base-Base interactions energy: -715.213
where: short stacking energy: -304.023
Base-Backbone interact. energy: -1.118
local terms energy: -391.073550
where:
bonds (distance) C4'-P energy: -70.708
bonds (distance) P-C4' energy: -80.553
flat angles C4'-P-C4' energy: -97.139
flat angles P-C4'-P energy: -61.311
tors. eta vs tors. theta energy: -81.362
Dist. restrs. and SS energy: 2.031 (S_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: 364
Temperature: 1.300000
Total energy: -1167.443672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.443672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.967569 (E_RNA)
where:
Base-Base interactions energy: -793.856
where: short stacking energy: -332.368
Base-Backbone interact. energy: 0.187
local terms energy: -375.297626
where:
bonds (distance) C4'-P energy: -80.580
bonds (distance) P-C4' energy: -74.703
flat angles C4'-P-C4' energy: -85.732
flat angles P-C4'-P energy: -46.890
tors. eta vs tors. theta energy: -87.393
Dist. restrs. and SS energy: 1.524 (S_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: 364
Temperature: 1.350000
Total energy: -1049.928399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.928399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.892995 (E_RNA)
where:
Base-Base interactions energy: -688.758
where: short stacking energy: -301.102
Base-Backbone interact. energy: -1.550
local terms energy: -361.585565
where:
bonds (distance) C4'-P energy: -74.657
bonds (distance) P-C4' energy: -77.398
flat angles C4'-P-C4' energy: -83.887
flat angles P-C4'-P energy: -52.728
tors. eta vs tors. theta energy: -72.915
Dist. restrs. and SS energy: 1.965 (S_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: 365
Temperature: 0.900000
Total energy: -1732.494387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.494387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.329944 (E_RNA)
where:
Base-Base interactions energy: -1173.251
where: short stacking energy: -527.465
Base-Backbone interact. energy: -3.149
local terms energy: -556.929469
where:
bonds (distance) C4'-P energy: -98.210
bonds (distance) P-C4' energy: -100.857
flat angles C4'-P-C4' energy: -116.272
flat angles P-C4'-P energy: -72.503
tors. eta vs tors. theta energy: -169.088
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: 2, replica: 8
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1636.005113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.005113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.816140 (E_RNA)
where:
Base-Base interactions energy: -1123.731
where: short stacking energy: -522.272
Base-Backbone interact. energy: -0.565
local terms energy: -512.520325
where:
bonds (distance) C4'-P energy: -87.544
bonds (distance) P-C4' energy: -92.059
flat angles C4'-P-C4' energy: -99.706
flat angles P-C4'-P energy: -80.609
tors. eta vs tors. theta energy: -152.603
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: 3, replica: 10
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1541.767305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.767305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.398118 (E_RNA)
where:
Base-Base interactions energy: -1067.390
where: short stacking energy: -456.351
Base-Backbone interact. energy: -1.398
local terms energy: -473.610345
where:
bonds (distance) C4'-P energy: -85.285
bonds (distance) P-C4' energy: -78.397
flat angles C4'-P-C4' energy: -109.168
flat angles P-C4'-P energy: -63.858
tors. eta vs tors. theta energy: -136.903
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: 4, replica: 9
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1529.554383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.554383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.641838 (E_RNA)
where:
Base-Base interactions energy: -1033.265
where: short stacking energy: -443.932
Base-Backbone interact. energy: -1.438
local terms energy: -495.938662
where:
bonds (distance) C4'-P energy: -92.692
bonds (distance) P-C4' energy: -99.083
flat angles C4'-P-C4' energy: -104.566
flat angles P-C4'-P energy: -70.264
tors. eta vs tors. theta energy: -129.334
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: 5, replica: 1
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1336.973813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.973813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.059606 (E_RNA)
where:
Base-Base interactions energy: -904.746
where: short stacking energy: -394.511
Base-Backbone interact. energy: -0.486
local terms energy: -433.827024
where:
bonds (distance) C4'-P energy: -81.087
bonds (distance) P-C4' energy: -86.535
flat angles C4'-P-C4' energy: -82.963
flat angles P-C4'-P energy: -62.798
tors. eta vs tors. theta energy: -120.444
Dist. restrs. and SS energy: 2.086 (S_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: 365
Temperature: 1.150000
Total energy: -1371.008286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.008286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.659776 (E_RNA)
where:
Base-Base interactions energy: -929.258
where: short stacking energy: -395.029
Base-Backbone interact. energy: -2.209
local terms energy: -442.193023
where:
bonds (distance) C4'-P energy: -90.614
bonds (distance) P-C4' energy: -80.268
flat angles C4'-P-C4' energy: -101.198
flat angles P-C4'-P energy: -59.473
tors. eta vs tors. theta energy: -110.639
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: 7, replica: 7
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -1279.624104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.624104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.895132 (E_RNA)
where:
Base-Base interactions energy: -876.659
where: short stacking energy: -352.872
Base-Backbone interact. energy: -0.579
local terms energy: -402.656789
where:
bonds (distance) C4'-P energy: -70.965
bonds (distance) P-C4' energy: -85.039
flat angles C4'-P-C4' energy: -93.754
flat angles P-C4'-P energy: -58.696
tors. eta vs tors. theta energy: -94.203
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: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -1176.231808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.231808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.061078 (E_RNA)
where:
Base-Base interactions energy: -776.780
where: short stacking energy: -328.728
Base-Backbone interact. energy: 1.115
local terms energy: -402.396378
where:
bonds (distance) C4'-P energy: -83.148
bonds (distance) P-C4' energy: -93.749
flat angles C4'-P-C4' energy: -82.746
flat angles P-C4'-P energy: -60.823
tors. eta vs tors. theta energy: -81.931
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: 5
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -1061.244018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.244018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.567380 (E_RNA)
where:
Base-Base interactions energy: -692.368
where: short stacking energy: -308.487
Base-Backbone interact. energy: -0.122
local terms energy: -372.077083
where:
bonds (distance) C4'-P energy: -73.398
bonds (distance) P-C4' energy: -84.065
flat angles C4'-P-C4' energy: -87.181
flat angles P-C4'-P energy: -54.734
tors. eta vs tors. theta energy: -72.698
Dist. restrs. and SS energy: 3.323 (S_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: 365
Temperature: 1.350000
Total energy: -1048.378100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.378100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.855115 (E_RNA)
where:
Base-Base interactions energy: -666.212
where: short stacking energy: -273.405
Base-Backbone interact. energy: 1.002
local terms energy: -384.645752
where:
bonds (distance) C4'-P energy: -74.398
bonds (distance) P-C4' energy: -86.665
flat angles C4'-P-C4' energy: -99.176
flat angles P-C4'-P energy: -54.140
tors. eta vs tors. theta energy: -70.267
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: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1741.811248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.811248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.768260 (E_RNA)
where:
Base-Base interactions energy: -1196.611
where: short stacking energy: -525.264
Base-Backbone interact. energy: -0.433
local terms energy: -546.724810
where:
bonds (distance) C4'-P energy: -103.484
bonds (distance) P-C4' energy: -99.081
flat angles C4'-P-C4' energy: -109.452
flat angles P-C4'-P energy: -74.145
tors. eta vs tors. theta energy: -160.563
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: 2, replica: 8
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1633.254793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.254793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.116206 (E_RNA)
where:
Base-Base interactions energy: -1102.349
where: short stacking energy: -494.312
Base-Backbone interact. energy: -0.004
local terms energy: -532.762857
where:
bonds (distance) C4'-P energy: -103.254
bonds (distance) P-C4' energy: -96.044
flat angles C4'-P-C4' energy: -110.962
flat angles P-C4'-P energy: -70.019
tors. eta vs tors. theta energy: -152.484
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: 3, replica: 10
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1550.507958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.507958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.110732 (E_RNA)
where:
Base-Base interactions energy: -1056.270
where: short stacking energy: -480.974
Base-Backbone interact. energy: 0.368
local terms energy: -495.209180
where:
bonds (distance) C4'-P energy: -90.467
bonds (distance) P-C4' energy: -94.870
flat angles C4'-P-C4' energy: -103.239
flat angles P-C4'-P energy: -61.706
tors. eta vs tors. theta energy: -144.927
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: 4, replica: 9
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1523.865810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.865810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.515367 (E_RNA)
where:
Base-Base interactions energy: -1032.495
where: short stacking energy: -445.412
Base-Backbone interact. energy: -1.194
local terms energy: -490.826238
where:
bonds (distance) C4'-P energy: -88.094
bonds (distance) P-C4' energy: -97.557
flat angles C4'-P-C4' energy: -94.786
flat angles P-C4'-P energy: -72.548
tors. eta vs tors. theta energy: -137.840
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: 366
Temperature: 1.100000
Total energy: -1453.872423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.872423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.406988 (E_RNA)
where:
Base-Base interactions energy: -1003.160
where: short stacking energy: -428.198
Base-Backbone interact. energy: -1.346
local terms energy: -450.900764
where:
bonds (distance) C4'-P energy: -80.088
bonds (distance) P-C4' energy: -84.885
flat angles C4'-P-C4' energy: -95.817
flat angles P-C4'-P energy: -65.989
tors. eta vs tors. theta energy: -124.121
Dist. restrs. and SS energy: 1.535 (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: 1
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -1333.339375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.579164 (E_RNA)
where:
Base-Base interactions energy: -901.763
where: short stacking energy: -388.112
Base-Backbone interact. energy: -0.866
local terms energy: -431.949684
where:
bonds (distance) C4'-P energy: -86.372
bonds (distance) P-C4' energy: -80.272
flat angles C4'-P-C4' energy: -99.283
flat angles P-C4'-P energy: -53.452
tors. eta vs tors. theta energy: -112.571
Dist. restrs. and SS energy: 1.240 (S_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: 366
Temperature: 1.200000
Total energy: -1274.633692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.633692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.606308 (E_RNA)
where:
Base-Base interactions energy: -860.912
where: short stacking energy: -364.172
Base-Backbone interact. energy: -1.613
local terms energy: -414.081215
where:
bonds (distance) C4'-P energy: -79.594
bonds (distance) P-C4' energy: -86.220
flat angles C4'-P-C4' energy: -94.981
flat angles P-C4'-P energy: -55.384
tors. eta vs tors. theta energy: -97.902
Dist. restrs. and SS energy: 1.973 (S_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: 366
Temperature: 1.250000
Total energy: -1227.098306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.098306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.185630 (E_RNA)
where:
Base-Base interactions energy: -824.026
where: short stacking energy: -371.182
Base-Backbone interact. energy: -3.274
local terms energy: -400.886099
where:
bonds (distance) C4'-P energy: -83.517
bonds (distance) P-C4' energy: -76.753
flat angles C4'-P-C4' energy: -72.219
flat angles P-C4'-P energy: -58.585
tors. eta vs tors. theta energy: -109.811
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: 6
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -1070.625697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.625697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.911592 (E_RNA)
where:
Base-Base interactions energy: -715.608
where: short stacking energy: -312.254
Base-Backbone interact. energy: 1.745
local terms energy: -358.049261
where:
bonds (distance) C4'-P energy: -84.832
bonds (distance) P-C4' energy: -74.430
flat angles C4'-P-C4' energy: -81.673
flat angles P-C4'-P energy: -36.393
tors. eta vs tors. theta energy: -80.721
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: 10, replica: 5
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -1044.876217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.876217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.629952 (E_RNA)
where:
Base-Base interactions energy: -718.036
where: short stacking energy: -284.097
Base-Backbone interact. energy: -2.828
local terms energy: -324.766170
where:
bonds (distance) C4'-P energy: -55.561
bonds (distance) P-C4' energy: -73.804
flat angles C4'-P-C4' energy: -82.437
flat angles P-C4'-P energy: -47.431
tors. eta vs tors. theta energy: -65.534
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: 1, replica: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1732.670560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.670560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.295051 (E_RNA)
where:
Base-Base interactions energy: -1186.381
where: short stacking energy: -520.791
Base-Backbone interact. energy: 1.510
local terms energy: -549.424112
where:
bonds (distance) C4'-P energy: -101.561
bonds (distance) P-C4' energy: -96.750
flat angles C4'-P-C4' energy: -108.187
flat angles P-C4'-P energy: -74.413
tors. eta vs tors. theta energy: -168.514
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: 2, replica: 8
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1637.002870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.002870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.774725 (E_RNA)
where:
Base-Base interactions energy: -1117.155
where: short stacking energy: -488.300
Base-Backbone interact. energy: -0.086
local terms energy: -521.533630
where:
bonds (distance) C4'-P energy: -92.492
bonds (distance) P-C4' energy: -97.002
flat angles C4'-P-C4' energy: -109.580
flat angles P-C4'-P energy: -78.263
tors. eta vs tors. theta energy: -144.195
Dist. restrs. and SS energy: 1.772 (S_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: 367
Temperature: 1.000000
Total energy: -1575.803727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.803727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.673740 (E_RNA)
where:
Base-Base interactions energy: -1065.242
where: short stacking energy: -471.113
Base-Backbone interact. energy: -1.073
local terms energy: -510.358478
where:
bonds (distance) C4'-P energy: -82.179
bonds (distance) P-C4' energy: -101.636
flat angles C4'-P-C4' energy: -103.610
flat angles P-C4'-P energy: -69.733
tors. eta vs tors. theta energy: -153.201
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: 4, replica: 9
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1493.045940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.045940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.840252 (E_RNA)
where:
Base-Base interactions energy: -1036.514
where: short stacking energy: -427.625
Base-Backbone interact. energy: 2.405
local terms energy: -460.730831
where:
bonds (distance) C4'-P energy: -80.180
bonds (distance) P-C4' energy: -97.521
flat angles C4'-P-C4' energy: -96.418
flat angles P-C4'-P energy: -65.086
tors. eta vs tors. theta energy: -121.526
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: 5, replica: 2
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1424.027059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.027059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.721977 (E_RNA)
where:
Base-Base interactions energy: -978.331
where: short stacking energy: -403.007
Base-Backbone interact. energy: -2.820
local terms energy: -444.571040
where:
bonds (distance) C4'-P energy: -80.008
bonds (distance) P-C4' energy: -86.662
flat angles C4'-P-C4' energy: -97.881
flat angles P-C4'-P energy: -70.242
tors. eta vs tors. theta energy: -109.778
Dist. restrs. and SS energy: 1.695 (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: 7
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -1336.558231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.558231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.415498 (E_RNA)
where:
Base-Base interactions energy: -901.850
where: short stacking energy: -383.003
Base-Backbone interact. energy: 1.743
local terms energy: -437.308729
where:
bonds (distance) C4'-P energy: -79.211
bonds (distance) P-C4' energy: -80.643
flat angles C4'-P-C4' energy: -96.567
flat angles P-C4'-P energy: -63.573
tors. eta vs tors. theta energy: -117.315
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: 7, replica: 1
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -1246.052939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.052939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.608080 (E_RNA)
where:
Base-Base interactions energy: -852.768
where: short stacking energy: -350.240
Base-Backbone interact. energy: 1.466
local terms energy: -395.306054
where:
bonds (distance) C4'-P energy: -79.106
bonds (distance) P-C4' energy: -86.349
flat angles C4'-P-C4' energy: -88.858
flat angles P-C4'-P energy: -45.211
tors. eta vs tors. theta energy: -95.783
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: 8, replica: 4
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -1174.742399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.742399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.667948 (E_RNA)
where:
Base-Base interactions energy: -784.940
where: short stacking energy: -318.317
Base-Backbone interact. energy: 1.286
local terms energy: -393.014685
where:
bonds (distance) C4'-P energy: -81.169
bonds (distance) P-C4' energy: -78.141
flat angles C4'-P-C4' energy: -90.128
flat angles P-C4'-P energy: -57.366
tors. eta vs tors. theta energy: -86.210
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: 9, replica: 6
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -1068.942025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.942025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.179595 (E_RNA)
where:
Base-Base interactions energy: -716.664
where: short stacking energy: -304.322
Base-Backbone interact. energy: 0.346
local terms energy: -353.861208
where:
bonds (distance) C4'-P energy: -70.009
bonds (distance) P-C4' energy: -77.846
flat angles C4'-P-C4' energy: -76.113
flat angles P-C4'-P energy: -54.832
tors. eta vs tors. theta energy: -75.060
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: 10, replica: 5
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -1057.898000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.898000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.115184 (E_RNA)
where:
Base-Base interactions energy: -706.775
where: short stacking energy: -301.132
Base-Backbone interact. energy: 1.656
local terms energy: -353.995765
where:
bonds (distance) C4'-P energy: -64.154
bonds (distance) P-C4' energy: -81.409
flat angles C4'-P-C4' energy: -81.269
flat angles P-C4'-P energy: -48.988
tors. eta vs tors. theta energy: -78.175
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: 1, replica: 3
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1733.558997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1733.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.991926 (E_RNA)
where:
Base-Base interactions energy: -1175.571
where: short stacking energy: -511.975
Base-Backbone interact. energy: -4.293
local terms energy: -554.128441
where:
bonds (distance) C4'-P energy: -96.991
bonds (distance) P-C4' energy: -89.812
flat angles C4'-P-C4' energy: -120.210
flat angles P-C4'-P energy: -80.038
tors. eta vs tors. theta energy: -167.077
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: 2, replica: 8
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1640.711404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.711404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.223608 (E_RNA)
where:
Base-Base interactions energy: -1120.223
where: short stacking energy: -483.829
Base-Backbone interact. energy: 2.952
local terms energy: -524.952851
where:
bonds (distance) C4'-P energy: -100.703
bonds (distance) P-C4' energy: -93.976
flat angles C4'-P-C4' energy: -114.891
flat angles P-C4'-P energy: -74.442
tors. eta vs tors. theta energy: -140.940
Dist. restrs. and SS energy: 1.512 (S_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: 368
Temperature: 1.000000
Total energy: -1587.662834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.662834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.343214 (E_RNA)
where:
Base-Base interactions energy: -1060.797
where: short stacking energy: -462.678
Base-Backbone interact. energy: -1.996
local terms energy: -525.550208
where:
bonds (distance) C4'-P energy: -95.447
bonds (distance) P-C4' energy: -101.962
flat angles C4'-P-C4' energy: -114.531
flat angles P-C4'-P energy: -73.120
tors. eta vs tors. theta energy: -140.490
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: 10
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1509.687972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.687972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.338513 (E_RNA)
where:
Base-Base interactions energy: -1029.238
where: short stacking energy: -440.244
Base-Backbone interact. energy: 0.319
local terms energy: -481.419698
where:
bonds (distance) C4'-P energy: -97.514
bonds (distance) P-C4' energy: -87.256
flat angles C4'-P-C4' energy: -105.825
flat angles P-C4'-P energy: -67.802
tors. eta vs tors. theta energy: -123.023
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: 2
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1446.203354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.203354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.600786 (E_RNA)
where:
Base-Base interactions energy: -992.307
where: short stacking energy: -419.517
Base-Backbone interact. energy: -1.012
local terms energy: -454.281370
where:
bonds (distance) C4'-P energy: -91.432
bonds (distance) P-C4' energy: -86.210
flat angles C4'-P-C4' energy: -96.749
flat angles P-C4'-P energy: -58.254
tors. eta vs tors. theta energy: -121.636
Dist. restrs. and SS energy: 1.397 (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: 7
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -1318.803991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.803991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.153138 (E_RNA)
where:
Base-Base interactions energy: -878.027
where: short stacking energy: -386.626
Base-Backbone interact. energy: -1.673
local terms energy: -440.453513
where:
bonds (distance) C4'-P energy: -86.407
bonds (distance) P-C4' energy: -90.197
flat angles C4'-P-C4' energy: -99.122
flat angles P-C4'-P energy: -54.115
tors. eta vs tors. theta energy: -110.612
Dist. restrs. and SS energy: 1.349 (S_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: 368
Temperature: 1.200000
Total energy: -1209.578500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.578500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.018246 (E_RNA)
where:
Base-Base interactions energy: -821.223
where: short stacking energy: -352.768
Base-Backbone interact. energy: -0.200
local terms energy: -389.595527
where:
bonds (distance) C4'-P energy: -60.157
bonds (distance) P-C4' energy: -87.574
flat angles C4'-P-C4' energy: -81.607
flat angles P-C4'-P energy: -68.602
tors. eta vs tors. theta energy: -91.655
Dist. restrs. and SS energy: 1.440 (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: 1
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -1200.588285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.588285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.022366 (E_RNA)
where:
Base-Base interactions energy: -806.367
where: short stacking energy: -348.487
Base-Backbone interact. energy: 0.941
local terms energy: -396.595821
where:
bonds (distance) C4'-P energy: -64.830
bonds (distance) P-C4' energy: -78.852
flat angles C4'-P-C4' energy: -88.735
flat angles P-C4'-P energy: -71.745
tors. eta vs tors. theta energy: -92.434
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -1099.209277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.209277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.179261 (E_RNA)
where:
Base-Base interactions energy: -714.379
where: short stacking energy: -325.020
Base-Backbone interact. energy: -2.157
local terms energy: -384.643591
where:
bonds (distance) C4'-P energy: -69.377
bonds (distance) P-C4' energy: -84.874
flat angles C4'-P-C4' energy: -81.799
flat angles P-C4'-P energy: -53.307
tors. eta vs tors. theta energy: -95.287
Dist. restrs. and SS energy: 1.970 (S_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: 368
Temperature: 1.350000
Total energy: -1056.873368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.873368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.644692 (E_RNA)
where:
Base-Base interactions energy: -686.401
where: short stacking energy: -280.324
Base-Backbone interact. energy: -1.776
local terms energy: -369.467773
where:
bonds (distance) C4'-P energy: -74.352
bonds (distance) P-C4' energy: -76.286
flat angles C4'-P-C4' energy: -89.777
flat angles P-C4'-P energy: -47.740
tors. eta vs tors. theta energy: -81.313
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: 1, replica: 3
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1708.626261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.626261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.391045 (E_RNA)
where:
Base-Base interactions energy: -1171.982
where: short stacking energy: -498.462
Base-Backbone interact. energy: 1.075
local terms energy: -538.484279
where:
bonds (distance) C4'-P energy: -98.532
bonds (distance) P-C4' energy: -84.013
flat angles C4'-P-C4' energy: -118.271
flat angles P-C4'-P energy: -73.811
tors. eta vs tors. theta energy: -163.857
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: 369
Temperature: 0.950000
Total energy: -1621.156149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.156149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.956887 (E_RNA)
where:
Base-Base interactions energy: -1099.068
where: short stacking energy: -464.939
Base-Backbone interact. energy: -1.854
local terms energy: -521.034147
where:
bonds (distance) C4'-P energy: -101.710
bonds (distance) P-C4' energy: -95.639
flat angles C4'-P-C4' energy: -113.393
flat angles P-C4'-P energy: -71.785
tors. eta vs tors. theta energy: -138.508
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: 3, replica: 9
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1556.682961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.682961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.287105 (E_RNA)
where:
Base-Base interactions energy: -1059.749
where: short stacking energy: -461.478
Base-Backbone interact. energy: -0.741
local terms energy: -496.796978
where:
bonds (distance) C4'-P energy: -94.099
bonds (distance) P-C4' energy: -91.294
flat angles C4'-P-C4' energy: -106.871
flat angles P-C4'-P energy: -65.047
tors. eta vs tors. theta energy: -139.486
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: 4, replica: 10
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1554.172061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.172061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.108138 (E_RNA)
where:
Base-Base interactions energy: -1078.633
where: short stacking energy: -465.984
Base-Backbone interact. energy: 3.313
local terms energy: -480.788559
where:
bonds (distance) C4'-P energy: -68.864
bonds (distance) P-C4' energy: -90.688
flat angles C4'-P-C4' energy: -110.144
flat angles P-C4'-P energy: -70.578
tors. eta vs tors. theta energy: -140.515
Dist. restrs. and SS energy: 1.936 (S_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: 369
Temperature: 1.100000
Total energy: -1448.268506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.268506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.462929 (E_RNA)
where:
Base-Base interactions energy: -976.223
where: short stacking energy: -409.130
Base-Backbone interact. energy: -0.298
local terms energy: -472.942539
where:
bonds (distance) C4'-P energy: -87.166
bonds (distance) P-C4' energy: -88.985
flat angles C4'-P-C4' energy: -100.892
flat angles P-C4'-P energy: -66.991
tors. eta vs tors. theta energy: -128.909
Dist. restrs. and SS energy: 1.194 (S_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: 369
Temperature: 1.150000
Total energy: -1312.467175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.467175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.456020 (E_RNA)
where:
Base-Base interactions energy: -887.501
where: short stacking energy: -350.752
Base-Backbone interact. energy: 0.138
local terms energy: -427.093433
where:
bonds (distance) C4'-P energy: -90.406
bonds (distance) P-C4' energy: -92.480
flat angles C4'-P-C4' energy: -74.399
flat angles P-C4'-P energy: -62.996
tors. eta vs tors. theta energy: -106.812
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: 7, replica: 4
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -1203.254526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.254526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.236491 (E_RNA)
where:
Base-Base interactions energy: -814.469
where: short stacking energy: -348.679
Base-Backbone interact. energy: 0.471
local terms energy: -392.238717
where:
bonds (distance) C4'-P energy: -73.688
bonds (distance) P-C4' energy: -75.346
flat angles C4'-P-C4' energy: -90.160
flat angles P-C4'-P energy: -65.717
tors. eta vs tors. theta energy: -87.328
Dist. restrs. and SS energy: 2.982 (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: 1
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -1214.653976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.653976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.883463 (E_RNA)
where:
Base-Base interactions energy: -815.185
where: short stacking energy: -333.779
Base-Backbone interact. energy: -0.642
local terms energy: -400.056316
where:
bonds (distance) C4'-P energy: -89.145
bonds (distance) P-C4' energy: -76.035
flat angles C4'-P-C4' energy: -90.569
flat angles P-C4'-P energy: -51.596
tors. eta vs tors. theta energy: -92.711
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: 9, replica: 5
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -1088.447416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.447416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.439601 (E_RNA)
where:
Base-Base interactions energy: -718.117
where: short stacking energy: -305.791
Base-Backbone interact. energy: -1.858
local terms energy: -369.465118
where:
bonds (distance) C4'-P energy: -84.310
bonds (distance) P-C4' energy: -73.912
flat angles C4'-P-C4' energy: -83.100
flat angles P-C4'-P energy: -58.975
tors. eta vs tors. theta energy: -69.169
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: 10, replica: 6
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -1037.795547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.795547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.646249 (E_RNA)
where:
Base-Base interactions energy: -685.472
where: short stacking energy: -279.900
Base-Backbone interact. energy: 1.829
local terms energy: -355.003596
where:
bonds (distance) C4'-P energy: -66.061
bonds (distance) P-C4' energy: -87.738
flat angles C4'-P-C4' energy: -86.848
flat angles P-C4'-P energy: -49.076
tors. eta vs tors. theta energy: -65.281
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: 1, replica: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1724.799059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1724.799059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1726.817305 (E_RNA)
where:
Base-Base interactions energy: -1175.441
where: short stacking energy: -503.737
Base-Backbone interact. energy: -1.246
local terms energy: -550.130268
where:
bonds (distance) C4'-P energy: -90.264
bonds (distance) P-C4' energy: -102.583
flat angles C4'-P-C4' energy: -113.551
flat angles P-C4'-P energy: -77.631
tors. eta vs tors. theta energy: -166.101
Dist. restrs. and SS energy: 2.018 (S_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: -1629.760651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.760651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.820816 (E_RNA)
where:
Base-Base interactions energy: -1097.460
where: short stacking energy: -495.185
Base-Backbone interact. energy: -0.252
local terms energy: -533.108650
where:
bonds (distance) C4'-P energy: -94.208
bonds (distance) P-C4' energy: -102.581
flat angles C4'-P-C4' energy: -108.415
flat angles P-C4'-P energy: -71.376
tors. eta vs tors. theta energy: -156.530
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: 3, replica: 9
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1561.260440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.260440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.823957 (E_RNA)
where:
Base-Base interactions energy: -1050.488
where: short stacking energy: -451.152
Base-Backbone interact. energy: -4.240
local terms energy: -507.096060
where:
bonds (distance) C4'-P energy: -90.467
bonds (distance) P-C4' energy: -103.361
flat angles C4'-P-C4' energy: -105.643
flat angles P-C4'-P energy: -66.031
tors. eta vs tors. theta energy: -141.593
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: 10
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1512.704614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.704614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.935128 (E_RNA)
where:
Base-Base interactions energy: -1028.211
where: short stacking energy: -424.486
Base-Backbone interact. energy: -1.394
local terms energy: -484.330929
where:
bonds (distance) C4'-P energy: -89.927
bonds (distance) P-C4' energy: -96.886
flat angles C4'-P-C4' energy: -97.938
flat angles P-C4'-P energy: -69.498
tors. eta vs tors. theta energy: -130.081
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: 2
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1438.272459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.272459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.123989 (E_RNA)
where:
Base-Base interactions energy: -978.773
where: short stacking energy: -399.528
Base-Backbone interact. energy: -2.311
local terms energy: -459.040862
where:
bonds (distance) C4'-P energy: -91.990
bonds (distance) P-C4' energy: -80.651
flat angles C4'-P-C4' energy: -103.016
flat angles P-C4'-P energy: -54.552
tors. eta vs tors. theta energy: -128.832
Dist. restrs. and SS energy: 1.852 (S_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: 370
Temperature: 1.150000
Total energy: -1271.135812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.135812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.218055 (E_RNA)
where:
Base-Base interactions energy: -827.067
where: short stacking energy: -375.423
Base-Backbone interact. energy: -1.680
local terms energy: -444.471190
where:
bonds (distance) C4'-P energy: -77.686
bonds (distance) P-C4' energy: -95.972
flat angles C4'-P-C4' energy: -101.145
flat angles P-C4'-P energy: -66.167
tors. eta vs tors. theta energy: -103.501
Dist. restrs. and SS energy: 2.082 (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: 1
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -1260.752916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.752916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.603462 (E_RNA)
where:
Base-Base interactions energy: -824.262
where: short stacking energy: -354.701
Base-Backbone interact. energy: -1.067
local terms energy: -436.275112
where:
bonds (distance) C4'-P energy: -82.359
bonds (distance) P-C4' energy: -85.462
flat angles C4'-P-C4' energy: -98.712
flat angles P-C4'-P energy: -70.198
tors. eta vs tors. theta energy: -99.545
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: 370
Temperature: 1.250000
Total energy: -1191.004513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.004513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.184910 (E_RNA)
where:
Base-Base interactions energy: -779.534
where: short stacking energy: -339.314
Base-Backbone interact. energy: 0.145
local terms energy: -412.795347
where:
bonds (distance) C4'-P energy: -77.718
bonds (distance) P-C4' energy: -89.877
flat angles C4'-P-C4' energy: -92.168
flat angles P-C4'-P energy: -53.817
tors. eta vs tors. theta energy: -99.215
Dist. restrs. and SS energy: 1.180 (S_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: 370
Temperature: 1.300000
Total energy: -1089.823646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.823646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.535204 (E_RNA)
where:
Base-Base interactions energy: -728.446
where: short stacking energy: -336.187
Base-Backbone interact. energy: -0.220
local terms energy: -362.870014
where:
bonds (distance) C4'-P energy: -84.053
bonds (distance) P-C4' energy: -71.200
flat angles C4'-P-C4' energy: -73.213
flat angles P-C4'-P energy: -50.445
tors. eta vs tors. theta energy: -83.958
Dist. restrs. and SS energy: 1.712 (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: 5
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -1029.466686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.466686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.271617 (E_RNA)
where:
Base-Base interactions energy: -684.270
where: short stacking energy: -292.071
Base-Backbone interact. energy: -1.447
local terms energy: -347.555032
where:
bonds (distance) C4'-P energy: -65.643
bonds (distance) P-C4' energy: -75.693
flat angles C4'-P-C4' energy: -79.829
flat angles P-C4'-P energy: -47.538
tors. eta vs tors. theta energy: -78.853
Dist. restrs. and SS energy: 3.805 (S_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: 371
Temperature: 0.900000
Total energy: -1730.418320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1730.418320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.974251 (E_RNA)
where:
Base-Base interactions energy: -1185.419
where: short stacking energy: -513.050
Base-Backbone interact. energy: -2.150
local terms energy: -543.405871
where:
bonds (distance) C4'-P energy: -88.558
bonds (distance) P-C4' energy: -100.011
flat angles C4'-P-C4' energy: -109.443
flat angles P-C4'-P energy: -76.756
tors. eta vs tors. theta energy: -168.638
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: 2, replica: 8
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1639.168894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.168894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.959450 (E_RNA)
where:
Base-Base interactions energy: -1132.443
where: short stacking energy: -513.776
Base-Backbone interact. energy: -0.266
local terms energy: -508.250507
where:
bonds (distance) C4'-P energy: -79.088
bonds (distance) P-C4' energy: -98.308
flat angles C4'-P-C4' energy: -107.772
flat angles P-C4'-P energy: -73.205
tors. eta vs tors. theta energy: -149.877
Dist. restrs. and SS energy: 1.791 (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: 9
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1537.166348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.166348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.132083 (E_RNA)
where:
Base-Base interactions energy: -1069.194
where: short stacking energy: -458.784
Base-Backbone interact. energy: -1.406
local terms energy: -467.532579
where:
bonds (distance) C4'-P energy: -89.190
bonds (distance) P-C4' energy: -85.907
flat angles C4'-P-C4' energy: -97.745
flat angles P-C4'-P energy: -52.905
tors. eta vs tors. theta energy: -141.785
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: 4, replica: 10
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1508.176055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.176055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.837439 (E_RNA)
where:
Base-Base interactions energy: -1028.585
where: short stacking energy: -456.262
Base-Backbone interact. energy: -0.645
local terms energy: -480.607095
where:
bonds (distance) C4'-P energy: -90.888
bonds (distance) P-C4' energy: -86.082
flat angles C4'-P-C4' energy: -105.585
flat angles P-C4'-P energy: -66.792
tors. eta vs tors. theta energy: -131.260
Dist. restrs. and SS energy: 1.661 (S_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: 371
Temperature: 1.100000
Total energy: -1442.280305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.280305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.873677 (E_RNA)
where:
Base-Base interactions energy: -985.470
where: short stacking energy: -421.879
Base-Backbone interact. energy: -0.410
local terms energy: -456.994101
where:
bonds (distance) C4'-P energy: -85.325
bonds (distance) P-C4' energy: -79.746
flat angles C4'-P-C4' energy: -98.811
flat angles P-C4'-P energy: -63.858
tors. eta vs tors. theta energy: -129.255
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: 1
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -1330.170283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.170283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.377569 (E_RNA)
where:
Base-Base interactions energy: -907.300
where: short stacking energy: -389.383
Base-Backbone interact. energy: -1.143
local terms energy: -422.934536
where:
bonds (distance) C4'-P energy: -85.962
bonds (distance) P-C4' energy: -88.745
flat angles C4'-P-C4' energy: -92.284
flat angles P-C4'-P energy: -51.262
tors. eta vs tors. theta energy: -104.681
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: 7, replica: 7
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -1234.610345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.610345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.614221 (E_RNA)
where:
Base-Base interactions energy: -823.554
where: short stacking energy: -352.335
Base-Backbone interact. energy: 0.157
local terms energy: -413.216503
where:
bonds (distance) C4'-P energy: -63.295
bonds (distance) P-C4' energy: -92.230
flat angles C4'-P-C4' energy: -95.095
flat angles P-C4'-P energy: -60.454
tors. eta vs tors. theta energy: -102.142
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: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -1188.284659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.284659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.754312 (E_RNA)
where:
Base-Base interactions energy: -825.104
where: short stacking energy: -347.207
Base-Backbone interact. energy: -0.414
local terms energy: -365.236277
where:
bonds (distance) C4'-P energy: -73.484
bonds (distance) P-C4' energy: -74.131
flat angles C4'-P-C4' energy: -81.059
flat angles P-C4'-P energy: -48.992
tors. eta vs tors. theta energy: -87.571
Dist. restrs. and SS energy: 2.470 (S_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: 371
Temperature: 1.300000
Total energy: -1094.847371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.847371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.399199 (E_RNA)
where:
Base-Base interactions energy: -694.231
where: short stacking energy: -301.729
Base-Backbone interact. energy: 3.918
local terms energy: -407.086459
where:
bonds (distance) C4'-P energy: -92.853
bonds (distance) P-C4' energy: -84.556
flat angles C4'-P-C4' energy: -96.087
flat angles P-C4'-P energy: -59.817
tors. eta vs tors. theta energy: -73.774
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -1020.765690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.765690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.570688 (E_RNA)
where:
Base-Base interactions energy: -674.794
where: short stacking energy: -282.531
Base-Backbone interact. energy: 2.251
local terms energy: -350.028301
where:
bonds (distance) C4'-P energy: -69.314
bonds (distance) P-C4' energy: -66.732
flat angles C4'-P-C4' energy: -76.413
flat angles P-C4'-P energy: -59.927
tors. eta vs tors. theta energy: -77.642
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: 1, replica: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1735.168389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1735.168389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.603765 (E_RNA)
where:
Base-Base interactions energy: -1174.370
where: short stacking energy: -509.852
Base-Backbone interact. energy: -2.744
local terms energy: -558.489330
where:
bonds (distance) C4'-P energy: -88.756
bonds (distance) P-C4' energy: -99.366
flat angles C4'-P-C4' energy: -122.452
flat angles P-C4'-P energy: -80.393
tors. eta vs tors. theta energy: -167.521
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: 2, replica: 8
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1635.198526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.198526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.895723 (E_RNA)
where:
Base-Base interactions energy: -1118.850
where: short stacking energy: -493.986
Base-Backbone interact. energy: 0.603
local terms energy: -517.648230
where:
bonds (distance) C4'-P energy: -94.975
bonds (distance) P-C4' energy: -82.574
flat angles C4'-P-C4' energy: -123.074
flat angles P-C4'-P energy: -56.752
tors. eta vs tors. theta energy: -160.273
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: 3, replica: 10
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1546.317457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.317457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.087963 (E_RNA)
where:
Base-Base interactions energy: -1049.029
where: short stacking energy: -452.281
Base-Backbone interact. energy: -0.365
local terms energy: -497.693897
where:
bonds (distance) C4'-P energy: -90.154
bonds (distance) P-C4' energy: -86.197
flat angles C4'-P-C4' energy: -113.155
flat angles P-C4'-P energy: -75.097
tors. eta vs tors. theta energy: -133.090
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: 9
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1541.142439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.142439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.151728 (E_RNA)
where:
Base-Base interactions energy: -1035.459
where: short stacking energy: -468.433
Base-Backbone interact. energy: -0.139
local terms energy: -506.553807
where:
bonds (distance) C4'-P energy: -89.193
bonds (distance) P-C4' energy: -92.409
flat angles C4'-P-C4' energy: -110.285
flat angles P-C4'-P energy: -68.425
tors. eta vs tors. theta energy: -146.243
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: 5, replica: 2
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1465.055651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.055651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.102417 (E_RNA)
where:
Base-Base interactions energy: -988.999
where: short stacking energy: -408.927
Base-Backbone interact. energy: -1.581
local terms energy: -475.521811
where:
bonds (distance) C4'-P energy: -83.422
bonds (distance) P-C4' energy: -98.365
flat angles C4'-P-C4' energy: -91.640
flat angles P-C4'-P energy: -74.139
tors. eta vs tors. theta energy: -127.956
Dist. restrs. and SS energy: 1.047 (S_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: 372
Temperature: 1.150000
Total energy: -1327.923477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.923477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.624102 (E_RNA)
where:
Base-Base interactions energy: -895.543
where: short stacking energy: -359.228
Base-Backbone interact. energy: -1.801
local terms energy: -432.280086
where:
bonds (distance) C4'-P energy: -86.884
bonds (distance) P-C4' energy: -88.764
flat angles C4'-P-C4' energy: -91.456
flat angles P-C4'-P energy: -65.403
tors. eta vs tors. theta energy: -99.773
Dist. restrs. and SS energy: 1.701 (S_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: 372
Temperature: 1.200000
Total energy: -1227.210694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.210694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.446704 (E_RNA)
where:
Base-Base interactions energy: -808.370
where: short stacking energy: -337.327
Base-Backbone interact. energy: -1.233
local terms energy: -418.844049
where:
bonds (distance) C4'-P energy: -72.537
bonds (distance) P-C4' energy: -79.300
flat angles C4'-P-C4' energy: -105.556
flat angles P-C4'-P energy: -65.492
tors. eta vs tors. theta energy: -95.959
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: 8, replica: 4
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -1172.496240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.496240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.492488 (E_RNA)
where:
Base-Base interactions energy: -799.097
where: short stacking energy: -329.614
Base-Backbone interact. energy: 1.680
local terms energy: -376.074939
where:
bonds (distance) C4'-P energy: -77.409
bonds (distance) P-C4' energy: -79.919
flat angles C4'-P-C4' energy: -84.156
flat angles P-C4'-P energy: -55.545
tors. eta vs tors. theta energy: -79.047
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: 6
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -1070.907149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.907149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.910454 (E_RNA)
where:
Base-Base interactions energy: -704.128
where: short stacking energy: -300.686
Base-Backbone interact. energy: 2.710
local terms energy: -370.492140
where:
bonds (distance) C4'-P energy: -67.830
bonds (distance) P-C4' energy: -82.605
flat angles C4'-P-C4' energy: -95.756
flat angles P-C4'-P energy: -46.826
tors. eta vs tors. theta energy: -77.476
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: 10, replica: 5
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -999.224617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.224617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.639303 (E_RNA)
where:
Base-Base interactions energy: -658.502
where: short stacking energy: -267.615
Base-Backbone interact. energy: 1.639
local terms energy: -344.775726
where:
bonds (distance) C4'-P energy: -73.827
bonds (distance) P-C4' energy: -77.156
flat angles C4'-P-C4' energy: -77.388
flat angles P-C4'-P energy: -58.635
tors. eta vs tors. theta energy: -57.770
Dist. restrs. and SS energy: 2.415 (S_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: 373
Temperature: 0.900000
Total energy: -1718.954330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.954330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.711069 (E_RNA)
where:
Base-Base interactions energy: -1181.502
where: short stacking energy: -492.378
Base-Backbone interact. energy: -0.279
local terms energy: -537.929849
where:
bonds (distance) C4'-P energy: -83.454
bonds (distance) P-C4' energy: -114.147
flat angles C4'-P-C4' energy: -103.608
flat angles P-C4'-P energy: -77.965
tors. eta vs tors. theta energy: -158.757
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: 2, replica: 8
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1627.051696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.051696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.395377 (E_RNA)
where:
Base-Base interactions energy: -1123.001
where: short stacking energy: -491.959
Base-Backbone interact. energy: -1.120
local terms energy: -504.274780
where:
bonds (distance) C4'-P energy: -70.105
bonds (distance) P-C4' energy: -102.623
flat angles C4'-P-C4' energy: -104.861
flat angles P-C4'-P energy: -80.986
tors. eta vs tors. theta energy: -145.701
Dist. restrs. and SS energy: 1.344 (S_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: 373
Temperature: 1.000000
Total energy: -1569.487743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.487743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.348996 (E_RNA)
where:
Base-Base interactions energy: -1082.846
where: short stacking energy: -469.226
Base-Backbone interact. energy: -0.559
local terms energy: -486.944486
where:
bonds (distance) C4'-P energy: -84.681
bonds (distance) P-C4' energy: -82.635
flat angles C4'-P-C4' energy: -106.405
flat angles P-C4'-P energy: -68.319
tors. eta vs tors. theta energy: -144.904
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: 4, replica: 2
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1524.696796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.696796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.506324 (E_RNA)
where:
Base-Base interactions energy: -1044.432
where: short stacking energy: -425.292
Base-Backbone interact. energy: -1.157
local terms energy: -479.917216
where:
bonds (distance) C4'-P energy: -91.987
bonds (distance) P-C4' energy: -81.367
flat angles C4'-P-C4' energy: -106.195
flat angles P-C4'-P energy: -66.369
tors. eta vs tors. theta energy: -133.999
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: 5, replica: 9
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1534.587751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.587751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.931519 (E_RNA)
where:
Base-Base interactions energy: -1054.370
where: short stacking energy: -464.238
Base-Backbone interact. energy: 3.302
local terms energy: -484.863981
where:
bonds (distance) C4'-P energy: -74.885
bonds (distance) P-C4' energy: -103.972
flat angles C4'-P-C4' energy: -95.700
flat angles P-C4'-P energy: -66.289
tors. eta vs tors. theta energy: -144.017
Dist. restrs. and SS energy: 1.344 (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: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1339.502111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.502111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.620829 (E_RNA)
where:
Base-Base interactions energy: -901.684
where: short stacking energy: -398.110
Base-Backbone interact. energy: -1.314
local terms energy: -437.622923
where:
bonds (distance) C4'-P energy: -80.805
bonds (distance) P-C4' energy: -73.348
flat angles C4'-P-C4' energy: -95.688
flat angles P-C4'-P energy: -63.924
tors. eta vs tors. theta energy: -123.857
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: 7, replica: 7
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -1225.695983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.695983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.831345 (E_RNA)
where:
Base-Base interactions energy: -813.086
where: short stacking energy: -342.554
Base-Backbone interact. energy: 5.469
local terms energy: -419.215037
where:
bonds (distance) C4'-P energy: -82.859
bonds (distance) P-C4' energy: -78.779
flat angles C4'-P-C4' energy: -96.003
flat angles P-C4'-P energy: -68.040
tors. eta vs tors. theta energy: -93.533
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: 8, replica: 4
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -1221.601119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.601119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.214225 (E_RNA)
where:
Base-Base interactions energy: -815.916
where: short stacking energy: -353.446
Base-Backbone interact. energy: -1.800
local terms energy: -404.499061
where:
bonds (distance) C4'-P energy: -73.214
bonds (distance) P-C4' energy: -85.130
flat angles C4'-P-C4' energy: -91.758
flat angles P-C4'-P energy: -58.250
tors. eta vs tors. theta energy: -96.146
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: 9, replica: 6
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -1077.207700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.207700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.480914 (E_RNA)
where:
Base-Base interactions energy: -698.587
where: short stacking energy: -292.503
Base-Backbone interact. energy: -0.973
local terms energy: -378.921534
where:
bonds (distance) C4'-P energy: -95.589
bonds (distance) P-C4' energy: -71.193
flat angles C4'-P-C4' energy: -88.499
flat angles P-C4'-P energy: -44.384
tors. eta vs tors. theta energy: -79.256
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -1017.888261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.888261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.814445 (E_RNA)
where:
Base-Base interactions energy: -670.703
where: short stacking energy: -278.126
Base-Backbone interact. energy: 3.990
local terms energy: -352.101791
where:
bonds (distance) C4'-P energy: -74.414
bonds (distance) P-C4' energy: -71.729
flat angles C4'-P-C4' energy: -68.989
flat angles P-C4'-P energy: -62.233
tors. eta vs tors. theta energy: -74.737
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: 1, replica: 3
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1734.380992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.380992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.972937 (E_RNA)
where:
Base-Base interactions energy: -1186.929
where: short stacking energy: -501.042
Base-Backbone interact. energy: -2.305
local terms energy: -546.738632
where:
bonds (distance) C4'-P energy: -97.513
bonds (distance) P-C4' energy: -99.240
flat angles C4'-P-C4' energy: -116.818
flat angles P-C4'-P energy: -77.053
tors. eta vs tors. theta energy: -156.114
Dist. restrs. and SS energy: 1.592 (S_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: 374
Temperature: 0.950000
Total energy: -1610.710134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.710134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.371328 (E_RNA)
where:
Base-Base interactions energy: -1091.176
where: short stacking energy: -469.966
Base-Backbone interact. energy: -0.336
local terms energy: -520.858919
where:
bonds (distance) C4'-P energy: -93.265
bonds (distance) P-C4' energy: -94.021
flat angles C4'-P-C4' energy: -113.005
flat angles P-C4'-P energy: -80.375
tors. eta vs tors. theta energy: -140.193
Dist. restrs. and SS energy: 1.661 (S_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: 374
Temperature: 1.000000
Total energy: -1575.352491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.352491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.587127 (E_RNA)
where:
Base-Base interactions energy: -1064.401
where: short stacking energy: -453.047
Base-Backbone interact. energy: -3.137
local terms energy: -509.049736
where:
bonds (distance) C4'-P energy: -86.011
bonds (distance) P-C4' energy: -97.468
flat angles C4'-P-C4' energy: -111.854
flat angles P-C4'-P energy: -69.600
tors. eta vs tors. theta energy: -144.117
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: 4, replica: 10
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1519.559856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.559856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.041120 (E_RNA)
where:
Base-Base interactions energy: -1019.885
where: short stacking energy: -454.381
Base-Backbone interact. energy: -1.246
local terms energy: -498.910666
where:
bonds (distance) C4'-P energy: -89.203
bonds (distance) P-C4' energy: -93.771
flat angles C4'-P-C4' energy: -98.245
flat angles P-C4'-P energy: -69.969
tors. eta vs tors. theta energy: -147.722
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: 5, replica: 9
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1465.881662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.881662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.487036 (E_RNA)
where:
Base-Base interactions energy: -990.121
where: short stacking energy: -404.611
Base-Backbone interact. energy: -1.627
local terms energy: -475.738880
where:
bonds (distance) C4'-P energy: -84.337
bonds (distance) P-C4' energy: -97.454
flat angles C4'-P-C4' energy: -106.409
flat angles P-C4'-P energy: -66.152
tors. eta vs tors. theta energy: -121.387
Dist. restrs. and SS energy: 1.605 (S_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: 374
Temperature: 1.150000
Total energy: -1324.808156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.808156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.191224 (E_RNA)
where:
Base-Base interactions energy: -876.288
where: short stacking energy: -345.182
Base-Backbone interact. energy: -1.228
local terms energy: -448.675363
where:
bonds (distance) C4'-P energy: -95.885
bonds (distance) P-C4' energy: -84.342
flat angles C4'-P-C4' energy: -96.980
flat angles P-C4'-P energy: -65.089
tors. eta vs tors. theta energy: -106.379
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: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -1252.811407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.811407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.259602 (E_RNA)
where:
Base-Base interactions energy: -834.093
where: short stacking energy: -346.764
Base-Backbone interact. energy: 0.815
local terms energy: -420.980965
where:
bonds (distance) C4'-P energy: -83.226
bonds (distance) P-C4' energy: -83.092
flat angles C4'-P-C4' energy: -86.304
flat angles P-C4'-P energy: -54.372
tors. eta vs tors. theta energy: -113.987
Dist. restrs. and SS energy: 1.448 (S_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: 374
Temperature: 1.250000
Total energy: -1171.471267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.471267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.518290 (E_RNA)
where:
Base-Base interactions energy: -777.534
where: short stacking energy: -307.228
Base-Backbone interact. energy: -1.932
local terms energy: -394.052328
where:
bonds (distance) C4'-P energy: -79.845
bonds (distance) P-C4' energy: -79.514
flat angles C4'-P-C4' energy: -85.497
flat angles P-C4'-P energy: -68.521
tors. eta vs tors. theta energy: -80.676
Dist. restrs. and SS energy: 2.047 (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: 6
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -1107.882493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.882493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.005330 (E_RNA)
where:
Base-Base interactions energy: -739.611
where: short stacking energy: -316.240
Base-Backbone interact. energy: 0.421
local terms energy: -369.814909
where:
bonds (distance) C4'-P energy: -70.718
bonds (distance) P-C4' energy: -66.357
flat angles C4'-P-C4' energy: -88.183
flat angles P-C4'-P energy: -58.931
tors. eta vs tors. theta energy: -85.627
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: 5
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -1064.990976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.990976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.134257 (E_RNA)
where:
Base-Base interactions energy: -711.647
where: short stacking energy: -312.364
Base-Backbone interact. energy: -1.108
local terms energy: -353.379103
where:
bonds (distance) C4'-P energy: -80.190
bonds (distance) P-C4' energy: -68.751
flat angles C4'-P-C4' energy: -71.418
flat angles P-C4'-P energy: -49.721
tors. eta vs tors. theta energy: -83.299
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: 1, replica: 3
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1761.669323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.669323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.068892 (E_RNA)
where:
Base-Base interactions energy: -1193.761
where: short stacking energy: -508.357
Base-Backbone interact. energy: -2.862
local terms energy: -566.445481
where:
bonds (distance) C4'-P energy: -107.677
bonds (distance) P-C4' energy: -101.799
flat angles C4'-P-C4' energy: -114.617
flat angles P-C4'-P energy: -78.528
tors. eta vs tors. theta energy: -163.823
Dist. restrs. and SS energy: 1.400 (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: 8
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1665.075721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.075721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.855866 (E_RNA)
where:
Base-Base interactions energy: -1137.801
where: short stacking energy: -524.628
Base-Backbone interact. energy: 1.760
local terms energy: -529.815087
where:
bonds (distance) C4'-P energy: -92.250
bonds (distance) P-C4' energy: -82.197
flat angles C4'-P-C4' energy: -112.604
flat angles P-C4'-P energy: -77.905
tors. eta vs tors. theta energy: -164.859
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: 2
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1556.743987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.743987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.725383 (E_RNA)
where:
Base-Base interactions energy: -1041.845
where: short stacking energy: -453.443
Base-Backbone interact. energy: -1.916
local terms energy: -513.964209
where:
bonds (distance) C4'-P energy: -91.450
bonds (distance) P-C4' energy: -103.906
flat angles C4'-P-C4' energy: -97.430
flat angles P-C4'-P energy: -79.789
tors. eta vs tors. theta energy: -141.389
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: 4, replica: 10
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1560.740328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.740328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.670539 (E_RNA)
where:
Base-Base interactions energy: -1064.747
where: short stacking energy: -452.096
Base-Backbone interact. energy: -0.983
local terms energy: -495.940847
where:
bonds (distance) C4'-P energy: -89.660
bonds (distance) P-C4' energy: -84.599
flat angles C4'-P-C4' energy: -104.542
flat angles P-C4'-P energy: -76.323
tors. eta vs tors. theta energy: -140.816
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: 5, replica: 9
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1455.441795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.441795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.611389 (E_RNA)
where:
Base-Base interactions energy: -1001.201
where: short stacking energy: -409.988
Base-Backbone interact. energy: -0.687
local terms energy: -455.723004
where:
bonds (distance) C4'-P energy: -88.610
bonds (distance) P-C4' energy: -85.489
flat angles C4'-P-C4' energy: -91.222
flat angles P-C4'-P energy: -69.426
tors. eta vs tors. theta energy: -120.976
Dist. restrs. and SS energy: 2.170 (S_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: 375
Temperature: 1.150000
Total energy: -1312.763660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.763660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.341088 (E_RNA)
where:
Base-Base interactions energy: -867.138
where: short stacking energy: -365.995
Base-Backbone interact. energy: -1.773
local terms energy: -447.429402
where:
bonds (distance) C4'-P energy: -92.977
bonds (distance) P-C4' energy: -85.778
flat angles C4'-P-C4' energy: -95.472
flat angles P-C4'-P energy: -67.211
tors. eta vs tors. theta energy: -105.991
Dist. restrs. and SS energy: 3.577 (S_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: 375
Temperature: 1.200000
Total energy: -1272.230782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.230782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.119379 (E_RNA)
where:
Base-Base interactions energy: -867.867
where: short stacking energy: -361.054
Base-Backbone interact. energy: -0.517
local terms energy: -405.735944
where:
bonds (distance) C4'-P energy: -90.791
bonds (distance) P-C4' energy: -74.935
flat angles C4'-P-C4' energy: -79.666
flat angles P-C4'-P energy: -63.357
tors. eta vs tors. theta energy: -96.987
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: 8, replica: 6
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -1134.676866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.676866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.045707 (E_RNA)
where:
Base-Base interactions energy: -747.203
where: short stacking energy: -334.633
Base-Backbone interact. energy: 0.488
local terms energy: -389.330251
where:
bonds (distance) C4'-P energy: -75.233
bonds (distance) P-C4' energy: -75.932
flat angles C4'-P-C4' energy: -100.016
flat angles P-C4'-P energy: -55.327
tors. eta vs tors. theta energy: -82.823
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: 4
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -1144.570213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.570213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.978564 (E_RNA)
where:
Base-Base interactions energy: -785.867
where: short stacking energy: -334.651
Base-Backbone interact. energy: -1.203
local terms energy: -358.907709
where:
bonds (distance) C4'-P energy: -61.296
bonds (distance) P-C4' energy: -70.853
flat angles C4'-P-C4' energy: -99.835
flat angles P-C4'-P energy: -39.202
tors. eta vs tors. theta energy: -87.722
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: 10, replica: 5
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -1075.471679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.471679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.611111 (E_RNA)
where:
Base-Base interactions energy: -705.373
where: short stacking energy: -298.471
Base-Backbone interact. energy: 4.805
local terms energy: -376.042492
where:
bonds (distance) C4'-P energy: -68.318
bonds (distance) P-C4' energy: -79.176
flat angles C4'-P-C4' energy: -83.406
flat angles P-C4'-P energy: -57.171
tors. eta vs tors. theta energy: -87.972
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: 3
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1732.999796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.980547 (E_RNA)
where:
Base-Base interactions energy: -1182.805
where: short stacking energy: -514.498
Base-Backbone interact. energy: -0.799
local terms energy: -550.376309
where:
bonds (distance) C4'-P energy: -96.616
bonds (distance) P-C4' energy: -116.859
flat angles C4'-P-C4' energy: -107.356
flat angles P-C4'-P energy: -72.137
tors. eta vs tors. theta energy: -157.408
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: 2, replica: 8
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1655.216454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.216454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.350033 (E_RNA)
where:
Base-Base interactions energy: -1124.367
where: short stacking energy: -494.019
Base-Backbone interact. energy: 0.752
local terms energy: -532.735185
where:
bonds (distance) C4'-P energy: -91.756
bonds (distance) P-C4' energy: -97.628
flat angles C4'-P-C4' energy: -114.795
flat angles P-C4'-P energy: -72.046
tors. eta vs tors. theta energy: -156.510
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: 3, replica: 10
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1579.976176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.976176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.535871 (E_RNA)
where:
Base-Base interactions energy: -1073.563
where: short stacking energy: -472.860
Base-Backbone interact. energy: -0.068
local terms energy: -507.905453
where:
bonds (distance) C4'-P energy: -85.876
bonds (distance) P-C4' energy: -93.409
flat angles C4'-P-C4' energy: -109.830
flat angles P-C4'-P energy: -75.576
tors. eta vs tors. theta energy: -143.214
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: 4, replica: 2
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1494.628417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.628417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.904249 (E_RNA)
where:
Base-Base interactions energy: -1013.787
where: short stacking energy: -439.664
Base-Backbone interact. energy: -2.561
local terms energy: -480.555930
where:
bonds (distance) C4'-P energy: -81.469
bonds (distance) P-C4' energy: -91.843
flat angles C4'-P-C4' energy: -100.874
flat angles P-C4'-P energy: -70.312
tors. eta vs tors. theta energy: -136.057
Dist. restrs. and SS energy: 2.276 (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: 9
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1436.005664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.005664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.463622 (E_RNA)
where:
Base-Base interactions energy: -966.773
where: short stacking energy: -405.002
Base-Backbone interact. energy: -1.281
local terms energy: -469.409516
where:
bonds (distance) C4'-P energy: -87.041
bonds (distance) P-C4' energy: -89.506
flat angles C4'-P-C4' energy: -107.987
flat angles P-C4'-P energy: -64.443
tors. eta vs tors. theta energy: -120.432
Dist. restrs. and SS energy: 1.458 (S_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: 376
Temperature: 1.150000
Total energy: -1276.962831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.962831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.609524 (E_RNA)
where:
Base-Base interactions energy: -829.672
where: short stacking energy: -365.913
Base-Backbone interact. energy: -2.150
local terms energy: -447.787536
where:
bonds (distance) C4'-P energy: -77.357
bonds (distance) P-C4' energy: -92.416
flat angles C4'-P-C4' energy: -102.613
flat angles P-C4'-P energy: -66.595
tors. eta vs tors. theta energy: -108.806
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: 7, replica: 1
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -1257.154890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.154890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.583639 (E_RNA)
where:
Base-Base interactions energy: -829.348
where: short stacking energy: -345.881
Base-Backbone interact. energy: -1.153
local terms energy: -428.082154
where:
bonds (distance) C4'-P energy: -95.038
bonds (distance) P-C4' energy: -75.972
flat angles C4'-P-C4' energy: -83.898
flat angles P-C4'-P energy: -68.283
tors. eta vs tors. theta energy: -104.890
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: 8, replica: 6
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -1136.520096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.520096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.968024 (E_RNA)
where:
Base-Base interactions energy: -744.271
where: short stacking energy: -320.555
Base-Backbone interact. energy: -1.469
local terms energy: -392.227172
where:
bonds (distance) C4'-P energy: -78.672
bonds (distance) P-C4' energy: -77.992
flat angles C4'-P-C4' energy: -91.518
flat angles P-C4'-P energy: -58.195
tors. eta vs tors. theta energy: -85.851
Dist. restrs. and SS energy: 1.448 (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: 4
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -1189.648126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.648126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.509087 (E_RNA)
where:
Base-Base interactions energy: -804.388
where: short stacking energy: -315.149
Base-Backbone interact. energy: 7.243
local terms energy: -394.364322
where:
bonds (distance) C4'-P energy: -72.649
bonds (distance) P-C4' energy: -77.499
flat angles C4'-P-C4' energy: -96.046
flat angles P-C4'-P energy: -58.807
tors. eta vs tors. theta energy: -89.363
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: 10, replica: 5
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -1064.178393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.178393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.516748 (E_RNA)
where:
Base-Base interactions energy: -701.066
where: short stacking energy: -302.046
Base-Backbone interact. energy: -0.772
local terms energy: -363.678527
where:
bonds (distance) C4'-P energy: -65.458
bonds (distance) P-C4' energy: -75.769
flat angles C4'-P-C4' energy: -77.184
flat angles P-C4'-P energy: -54.627
tors. eta vs tors. theta energy: -90.640
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: 1, replica: 3
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1711.552193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.552193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.639736 (E_RNA)
where:
Base-Base interactions energy: -1160.504
where: short stacking energy: -496.486
Base-Backbone interact. energy: -3.372
local terms energy: -548.762784
where:
bonds (distance) C4'-P energy: -98.639
bonds (distance) P-C4' energy: -106.470
flat angles C4'-P-C4' energy: -118.579
flat angles P-C4'-P energy: -72.131
tors. eta vs tors. theta energy: -152.944
Dist. restrs. and SS energy: 1.088 (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: 8
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1662.819219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.819219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.931125 (E_RNA)
where:
Base-Base interactions energy: -1124.087
where: short stacking energy: -501.184
Base-Backbone interact. energy: -1.465
local terms energy: -538.379095
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -95.914
flat angles C4'-P-C4' energy: -109.239
flat angles P-C4'-P energy: -77.678
tors. eta vs tors. theta energy: -158.390
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: 3, replica: 10
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1585.985918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.985918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.149664 (E_RNA)
where:
Base-Base interactions energy: -1087.239
where: short stacking energy: -470.462
Base-Backbone interact. energy: 1.009
local terms energy: -500.919183
where:
bonds (distance) C4'-P energy: -81.350
bonds (distance) P-C4' energy: -87.080
flat angles C4'-P-C4' energy: -107.465
flat angles P-C4'-P energy: -76.798
tors. eta vs tors. theta energy: -148.227
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: 9
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1500.518673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.518673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.672425 (E_RNA)
where:
Base-Base interactions energy: -1022.835
where: short stacking energy: -439.211
Base-Backbone interact. energy: -0.162
local terms energy: -478.675718
where:
bonds (distance) C4'-P energy: -92.021
bonds (distance) P-C4' energy: -88.662
flat angles C4'-P-C4' energy: -106.146
flat angles P-C4'-P energy: -65.338
tors. eta vs tors. theta energy: -126.509
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: 5, replica: 2
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1446.523765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.523765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.322016 (E_RNA)
where:
Base-Base interactions energy: -994.891
where: short stacking energy: -415.343
Base-Backbone interact. energy: -0.268
local terms energy: -452.162669
where:
bonds (distance) C4'-P energy: -75.429
bonds (distance) P-C4' energy: -85.903
flat angles C4'-P-C4' energy: -101.985
flat angles P-C4'-P energy: -65.872
tors. eta vs tors. theta energy: -122.974
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: 6, replica: 7
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -1292.597939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.597939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.957213 (E_RNA)
where:
Base-Base interactions energy: -881.950
where: short stacking energy: -379.404
Base-Backbone interact. energy: -3.688
local terms energy: -408.319200
where:
bonds (distance) C4'-P energy: -79.394
bonds (distance) P-C4' energy: -84.407
flat angles C4'-P-C4' energy: -95.255
flat angles P-C4'-P energy: -52.396
tors. eta vs tors. theta energy: -96.868
Dist. restrs. and SS energy: 1.359 (S_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: 377
Temperature: 1.200000
Total energy: -1219.007583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.007583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.409583 (E_RNA)
where:
Base-Base interactions energy: -800.742
where: short stacking energy: -353.370
Base-Backbone interact. energy: 0.363
local terms energy: -420.031149
where:
bonds (distance) C4'-P energy: -76.831
bonds (distance) P-C4' energy: -80.218
flat angles C4'-P-C4' energy: -95.537
flat angles P-C4'-P energy: -64.907
tors. eta vs tors. theta energy: -102.539
Dist. restrs. and SS energy: 1.402 (S_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: 377
Temperature: 1.250000
Total energy: -1197.081385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.081385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.312495 (E_RNA)
where:
Base-Base interactions energy: -811.650
where: short stacking energy: -331.451
Base-Backbone interact. energy: -1.167
local terms energy: -385.495115
where:
bonds (distance) C4'-P energy: -72.096
bonds (distance) P-C4' energy: -78.639
flat angles C4'-P-C4' energy: -94.333
flat angles P-C4'-P energy: -43.933
tors. eta vs tors. theta energy: -96.494
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: 9, replica: 6
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -1085.501844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.501844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.622942 (E_RNA)
where:
Base-Base interactions energy: -723.196
where: short stacking energy: -317.560
Base-Backbone interact. energy: -2.619
local terms energy: -361.808680
where:
bonds (distance) C4'-P energy: -50.494
bonds (distance) P-C4' energy: -85.331
flat angles C4'-P-C4' energy: -91.429
flat angles P-C4'-P energy: -58.076
tors. eta vs tors. theta energy: -76.478
Dist. restrs. and SS energy: 2.121 (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: 5
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -1022.000520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.000520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.574006 (E_RNA)
where:
Base-Base interactions energy: -674.862
where: short stacking energy: -270.702
Base-Backbone interact. energy: -2.025
local terms energy: -346.686700
where:
bonds (distance) C4'-P energy: -75.031
bonds (distance) P-C4' energy: -84.262
flat angles C4'-P-C4' energy: -68.328
flat angles P-C4'-P energy: -46.392
tors. eta vs tors. theta energy: -72.673
Dist. restrs. and SS energy: 1.573 (S_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: 378
Temperature: 0.900000
Total energy: -1698.103655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.103655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.766359 (E_RNA)
where:
Base-Base interactions energy: -1149.057
where: short stacking energy: -481.511
Base-Backbone interact. energy: 0.042
local terms energy: -549.751070
where:
bonds (distance) C4'-P energy: -108.533
bonds (distance) P-C4' energy: -90.667
flat angles C4'-P-C4' energy: -112.439
flat angles P-C4'-P energy: -84.976
tors. eta vs tors. theta energy: -153.136
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: 2, replica: 8
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1675.716824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.716824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.130431 (E_RNA)
where:
Base-Base interactions energy: -1142.373
where: short stacking energy: -529.215
Base-Backbone interact. energy: -1.375
local terms energy: -532.382314
where:
bonds (distance) C4'-P energy: -86.725
bonds (distance) P-C4' energy: -93.202
flat angles C4'-P-C4' energy: -114.795
flat angles P-C4'-P energy: -76.595
tors. eta vs tors. theta energy: -161.065
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: 9
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1552.926924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.926924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.489178 (E_RNA)
where:
Base-Base interactions energy: -1050.260
where: short stacking energy: -440.973
Base-Backbone interact. energy: -0.475
local terms energy: -503.754606
where:
bonds (distance) C4'-P energy: -97.177
bonds (distance) P-C4' energy: -86.727
flat angles C4'-P-C4' energy: -106.748
flat angles P-C4'-P energy: -81.051
tors. eta vs tors. theta energy: -132.051
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: 4, replica: 10
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1531.532128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.532128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.181844 (E_RNA)
where:
Base-Base interactions energy: -1053.820
where: short stacking energy: -453.432
Base-Backbone interact. energy: -0.893
local terms energy: -478.468938
where:
bonds (distance) C4'-P energy: -87.983
bonds (distance) P-C4' energy: -80.156
flat angles C4'-P-C4' energy: -106.035
flat angles P-C4'-P energy: -62.293
tors. eta vs tors. theta energy: -142.002
Dist. restrs. and SS energy: 1.650 (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: 378
Temperature: 1.100000
Total energy: -1460.173406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.217225 (E_RNA)
where:
Base-Base interactions energy: -995.009
where: short stacking energy: -406.282
Base-Backbone interact. energy: 0.047
local terms energy: -466.255529
where:
bonds (distance) C4'-P energy: -88.326
bonds (distance) P-C4' energy: -84.899
flat angles C4'-P-C4' energy: -109.345
flat angles P-C4'-P energy: -59.225
tors. eta vs tors. theta energy: -124.460
Dist. restrs. and SS energy: 1.044 (S_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: 378
Temperature: 1.150000
Total energy: -1272.652986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.652986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.098553 (E_RNA)
where:
Base-Base interactions energy: -832.503
where: short stacking energy: -346.962
Base-Backbone interact. energy: -3.490
local terms energy: -437.106174
where:
bonds (distance) C4'-P energy: -95.668
bonds (distance) P-C4' energy: -92.878
flat angles C4'-P-C4' energy: -99.888
flat angles P-C4'-P energy: -60.333
tors. eta vs tors. theta energy: -88.340
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: 7, replica: 1
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -1242.369858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.369858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.409859 (E_RNA)
where:
Base-Base interactions energy: -819.602
where: short stacking energy: -365.118
Base-Backbone interact. energy: -0.577
local terms energy: -424.231151
where:
bonds (distance) C4'-P energy: -77.555
bonds (distance) P-C4' energy: -80.660
flat angles C4'-P-C4' energy: -95.531
flat angles P-C4'-P energy: -61.783
tors. eta vs tors. theta energy: -108.703
Dist. restrs. and SS energy: 2.040 (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: 4
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -1219.334433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.334433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.513343 (E_RNA)
where:
Base-Base interactions energy: -823.706
where: short stacking energy: -345.176
Base-Backbone interact. energy: -1.445
local terms energy: -395.362059
where:
bonds (distance) C4'-P energy: -86.329
bonds (distance) P-C4' energy: -66.143
flat angles C4'-P-C4' energy: -89.597
flat angles P-C4'-P energy: -60.714
tors. eta vs tors. theta energy: -92.580
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: 9, replica: 6
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -1103.901793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.901793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.421229 (E_RNA)
where:
Base-Base interactions energy: -725.279
where: short stacking energy: -313.639
Base-Backbone interact. energy: -0.949
local terms energy: -379.193951
where:
bonds (distance) C4'-P energy: -82.539
bonds (distance) P-C4' energy: -80.999
flat angles C4'-P-C4' energy: -91.549
flat angles P-C4'-P energy: -48.574
tors. eta vs tors. theta energy: -75.532
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: 10, replica: 5
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -1019.824043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.824043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.096726 (E_RNA)
where:
Base-Base interactions energy: -669.920
where: short stacking energy: -296.042
Base-Backbone interact. energy: 1.833
local terms energy: -353.009684
where:
bonds (distance) C4'-P energy: -76.087
bonds (distance) P-C4' energy: -82.965
flat angles C4'-P-C4' energy: -80.422
flat angles P-C4'-P energy: -41.777
tors. eta vs tors. theta energy: -71.758
Dist. restrs. and SS energy: 1.273 (S_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: 379
Temperature: 0.900000
Total energy: -1734.415006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.415006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1736.230098 (E_RNA)
where:
Base-Base interactions energy: -1197.959
where: short stacking energy: -513.453
Base-Backbone interact. energy: -0.276
local terms energy: -537.995377
where:
bonds (distance) C4'-P energy: -95.686
bonds (distance) P-C4' energy: -93.110
flat angles C4'-P-C4' energy: -112.806
flat angles P-C4'-P energy: -75.081
tors. eta vs tors. theta energy: -161.313
Dist. restrs. and SS energy: 1.815 (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: 8
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1660.330495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.330495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.415426 (E_RNA)
where:
Base-Base interactions energy: -1149.056
where: short stacking energy: -510.169
Base-Backbone interact. energy: -0.583
local terms energy: -511.776985
where:
bonds (distance) C4'-P energy: -90.260
bonds (distance) P-C4' energy: -96.007
flat angles C4'-P-C4' energy: -115.399
flat angles P-C4'-P energy: -57.114
tors. eta vs tors. theta energy: -152.998
Dist. restrs. and SS energy: 1.085 (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: 9
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1546.123245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.123245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.288872 (E_RNA)
where:
Base-Base interactions energy: -1053.555
where: short stacking energy: -452.230
Base-Backbone interact. energy: -0.541
local terms energy: -493.192581
where:
bonds (distance) C4'-P energy: -95.961
bonds (distance) P-C4' energy: -93.146
flat angles C4'-P-C4' energy: -100.452
flat angles P-C4'-P energy: -65.060
tors. eta vs tors. theta energy: -138.574
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: 4, replica: 10
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1558.901930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.901930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.073088 (E_RNA)
where:
Base-Base interactions energy: -1023.517
where: short stacking energy: -446.353
Base-Backbone interact. energy: -1.741
local terms energy: -534.815015
where:
bonds (distance) C4'-P energy: -104.054
bonds (distance) P-C4' energy: -101.566
flat angles C4'-P-C4' energy: -110.691
flat angles P-C4'-P energy: -71.529
tors. eta vs tors. theta energy: -146.975
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: 2
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1492.212284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.212284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.103417 (E_RNA)
where:
Base-Base interactions energy: -1030.129
where: short stacking energy: -433.913
Base-Backbone interact. energy: 0.232
local terms energy: -463.206483
where:
bonds (distance) C4'-P energy: -78.304
bonds (distance) P-C4' energy: -85.291
flat angles C4'-P-C4' energy: -102.650
flat angles P-C4'-P energy: -63.254
tors. eta vs tors. theta energy: -133.708
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: 6, replica: 7
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -1283.364521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.364521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.220008 (E_RNA)
where:
Base-Base interactions energy: -834.471
where: short stacking energy: -383.656
Base-Backbone interact. energy: -1.796
local terms energy: -448.952988
where:
bonds (distance) C4'-P energy: -98.180
bonds (distance) P-C4' energy: -86.484
flat angles C4'-P-C4' energy: -96.822
flat angles P-C4'-P energy: -59.396
tors. eta vs tors. theta energy: -108.071
Dist. restrs. and SS energy: 1.855 (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: 1
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -1206.374564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.374564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.650565 (E_RNA)
where:
Base-Base interactions energy: -815.161
where: short stacking energy: -368.302
Base-Backbone interact. energy: 1.149
local terms energy: -395.638789
where:
bonds (distance) C4'-P energy: -85.091
bonds (distance) P-C4' energy: -61.114
flat angles C4'-P-C4' energy: -91.569
flat angles P-C4'-P energy: -53.186
tors. eta vs tors. theta energy: -104.680
Dist. restrs. and SS energy: 3.276 (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: 4
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -1191.375821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.375821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.159479 (E_RNA)
where:
Base-Base interactions energy: -812.429
where: short stacking energy: -358.627
Base-Backbone interact. energy: -1.498
local terms energy: -378.232183
where:
bonds (distance) C4'-P energy: -62.791
bonds (distance) P-C4' energy: -67.713
flat angles C4'-P-C4' energy: -89.777
flat angles P-C4'-P energy: -61.574
tors. eta vs tors. theta energy: -96.378
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: 9, replica: 6
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -1119.726516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.726516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.837000 (E_RNA)
where:
Base-Base interactions energy: -736.936
where: short stacking energy: -307.549
Base-Backbone interact. energy: -0.892
local terms energy: -383.009144
where:
bonds (distance) C4'-P energy: -70.807
bonds (distance) P-C4' energy: -81.284
flat angles C4'-P-C4' energy: -96.398
flat angles P-C4'-P energy: -55.445
tors. eta vs tors. theta energy: -79.075
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: 5
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -1047.014183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.014183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.514465 (E_RNA)
where:
Base-Base interactions energy: -718.279
where: short stacking energy: -308.022
Base-Backbone interact. energy: 0.032
local terms energy: -330.267884
where:
bonds (distance) C4'-P energy: -74.759
bonds (distance) P-C4' energy: -72.693
flat angles C4'-P-C4' energy: -67.004
flat angles P-C4'-P energy: -51.135
tors. eta vs tors. theta energy: -64.676
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: 1, replica: 3
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1735.035310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1735.035310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1736.194180 (E_RNA)
where:
Base-Base interactions energy: -1198.233
where: short stacking energy: -509.278
Base-Backbone interact. energy: 0.056
local terms energy: -538.016581
where:
bonds (distance) C4'-P energy: -94.700
bonds (distance) P-C4' energy: -99.623
flat angles C4'-P-C4' energy: -108.216
flat angles P-C4'-P energy: -78.914
tors. eta vs tors. theta energy: -156.563
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: 2, replica: 8
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1682.661219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.661219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.673782 (E_RNA)
where:
Base-Base interactions energy: -1152.778
where: short stacking energy: -468.706
Base-Backbone interact. energy: -1.884
local terms energy: -529.011668
where:
bonds (distance) C4'-P energy: -105.615
bonds (distance) P-C4' energy: -98.371
flat angles C4'-P-C4' energy: -114.596
flat angles P-C4'-P energy: -66.055
tors. eta vs tors. theta energy: -144.375
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: 3, replica: 10
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1600.725363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.725363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.618048 (E_RNA)
where:
Base-Base interactions energy: -1069.218
where: short stacking energy: -502.803
Base-Backbone interact. energy: -1.007
local terms energy: -531.392423
where:
bonds (distance) C4'-P energy: -92.869
bonds (distance) P-C4' energy: -91.445
flat angles C4'-P-C4' energy: -115.284
flat angles P-C4'-P energy: -80.546
tors. eta vs tors. theta energy: -151.249
Dist. restrs. and SS energy: 0.893 (S_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: 380
Temperature: 1.050000
Total energy: -1545.038352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.038352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.676553 (E_RNA)
where:
Base-Base interactions energy: -1046.900
where: short stacking energy: -451.865
Base-Backbone interact. energy: 1.751
local terms energy: -500.527606
where:
bonds (distance) C4'-P energy: -96.750
bonds (distance) P-C4' energy: -82.436
flat angles C4'-P-C4' energy: -107.462
flat angles P-C4'-P energy: -67.202
tors. eta vs tors. theta energy: -146.677
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: 5, replica: 2
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1482.150968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.150968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.754317 (E_RNA)
where:
Base-Base interactions energy: -1021.240
where: short stacking energy: -422.910
Base-Backbone interact. energy: -0.189
local terms energy: -462.324978
where:
bonds (distance) C4'-P energy: -93.090
bonds (distance) P-C4' energy: -82.488
flat angles C4'-P-C4' energy: -92.584
flat angles P-C4'-P energy: -60.655
tors. eta vs tors. theta energy: -133.508
Dist. restrs. and SS energy: 1.603 (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: 7
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -1301.999245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.999245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.532663 (E_RNA)
where:
Base-Base interactions energy: -864.553
where: short stacking energy: -381.633
Base-Backbone interact. energy: -0.183
local terms energy: -438.796285
where:
bonds (distance) C4'-P energy: -85.833
bonds (distance) P-C4' energy: -91.253
flat angles C4'-P-C4' energy: -90.885
flat angles P-C4'-P energy: -52.732
tors. eta vs tors. theta energy: -118.095
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: 7, replica: 1
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -1227.045571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.045571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.087791 (E_RNA)
where:
Base-Base interactions energy: -820.242
where: short stacking energy: -354.089
Base-Backbone interact. energy: -0.313
local terms energy: -408.532941
where:
bonds (distance) C4'-P energy: -74.447
bonds (distance) P-C4' energy: -79.665
flat angles C4'-P-C4' energy: -92.463
flat angles P-C4'-P energy: -58.016
tors. eta vs tors. theta energy: -103.940
Dist. restrs. and SS energy: 2.042 (S_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: 380
Temperature: 1.250000
Total energy: -1217.384022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.384022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.992002 (E_RNA)
where:
Base-Base interactions energy: -824.573
where: short stacking energy: -357.911
Base-Backbone interact. energy: 0.187
local terms energy: -393.605693
where:
bonds (distance) C4'-P energy: -67.776
bonds (distance) P-C4' energy: -84.265
flat angles C4'-P-C4' energy: -81.486
flat angles P-C4'-P energy: -57.363
tors. eta vs tors. theta energy: -102.716
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: 9, replica: 6
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -1100.343157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.343157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.936077 (E_RNA)
where:
Base-Base interactions energy: -736.901
where: short stacking energy: -306.775
Base-Backbone interact. energy: -0.405
local terms energy: -364.630580
where:
bonds (distance) C4'-P energy: -84.884
bonds (distance) P-C4' energy: -68.601
flat angles C4'-P-C4' energy: -72.448
flat angles P-C4'-P energy: -58.864
tors. eta vs tors. theta energy: -79.833
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -1014.951491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.951491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.179183 (E_RNA)
where:
Base-Base interactions energy: -679.834
where: short stacking energy: -262.548
Base-Backbone interact. energy: -2.382
local terms energy: -333.963422
where:
bonds (distance) C4'-P energy: -92.250
bonds (distance) P-C4' energy: -75.828
flat angles C4'-P-C4' energy: -78.021
flat angles P-C4'-P energy: -34.053
tors. eta vs tors. theta energy: -53.812
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: 1, replica: 3
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1737.283153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.283153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.451823 (E_RNA)
where:
Base-Base interactions energy: -1194.993
where: short stacking energy: -518.301
Base-Backbone interact. energy: -0.665
local terms energy: -543.793357
where:
bonds (distance) C4'-P energy: -103.422
bonds (distance) P-C4' energy: -92.744
flat angles C4'-P-C4' energy: -115.513
flat angles P-C4'-P energy: -75.120
tors. eta vs tors. theta energy: -156.994
Dist. restrs. and SS energy: 2.169 (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: 8
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1676.714610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.714610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.065826 (E_RNA)
where:
Base-Base interactions energy: -1163.740
where: short stacking energy: -497.548
Base-Backbone interact. energy: 2.528
local terms energy: -516.853997
where:
bonds (distance) C4'-P energy: -95.642
bonds (distance) P-C4' energy: -99.617
flat angles C4'-P-C4' energy: -99.748
flat angles P-C4'-P energy: -76.558
tors. eta vs tors. theta energy: -145.290
Dist. restrs. and SS energy: 1.351 (S_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: 381
Temperature: 1.000000
Total energy: -1588.022481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.022481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.565967 (E_RNA)
where:
Base-Base interactions energy: -1079.172
where: short stacking energy: -470.009
Base-Backbone interact. energy: -0.369
local terms energy: -510.024528
where:
bonds (distance) C4'-P energy: -81.654
bonds (distance) P-C4' energy: -95.706
flat angles C4'-P-C4' energy: -111.619
flat angles P-C4'-P energy: -72.991
tors. eta vs tors. theta energy: -148.054
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: 4, replica: 9
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1548.610082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.610082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.063849 (E_RNA)
where:
Base-Base interactions energy: -1056.017
where: short stacking energy: -459.592
Base-Backbone interact. energy: -1.650
local terms energy: -491.396392
where:
bonds (distance) C4'-P energy: -81.944
bonds (distance) P-C4' energy: -91.996
flat angles C4'-P-C4' energy: -102.340
flat angles P-C4'-P energy: -73.609
tors. eta vs tors. theta energy: -141.507
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: 5, replica: 2
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1469.146697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.146697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.894491 (E_RNA)
where:
Base-Base interactions energy: -997.330
where: short stacking energy: -424.479
Base-Backbone interact. energy: -2.487
local terms energy: -471.078058
where:
bonds (distance) C4'-P energy: -86.822
bonds (distance) P-C4' energy: -88.492
flat angles C4'-P-C4' energy: -93.080
flat angles P-C4'-P energy: -68.377
tors. eta vs tors. theta energy: -134.308
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: 6, replica: 7
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1265.471738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.471738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.820685 (E_RNA)
where:
Base-Base interactions energy: -867.725
where: short stacking energy: -387.199
Base-Backbone interact. energy: -3.235
local terms energy: -395.860129
where:
bonds (distance) C4'-P energy: -69.495
bonds (distance) P-C4' energy: -75.220
flat angles C4'-P-C4' energy: -89.237
flat angles P-C4'-P energy: -59.162
tors. eta vs tors. theta energy: -102.747
Dist. restrs. and SS energy: 1.349 (S_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: 381
Temperature: 1.200000
Total energy: -1282.838345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.838345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.597054 (E_RNA)
where:
Base-Base interactions energy: -852.221
where: short stacking energy: -371.497
Base-Backbone interact. energy: -0.999
local terms energy: -430.377171
where:
bonds (distance) C4'-P energy: -73.253
bonds (distance) P-C4' energy: -86.123
flat angles C4'-P-C4' energy: -94.723
flat angles P-C4'-P energy: -68.718
tors. eta vs tors. theta energy: -107.560
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: 8, replica: 4
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -1178.989230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.989230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.889407 (E_RNA)
where:
Base-Base interactions energy: -799.263
where: short stacking energy: -330.976
Base-Backbone interact. energy: 0.646
local terms energy: -382.272197
where:
bonds (distance) C4'-P energy: -72.497
bonds (distance) P-C4' energy: -83.158
flat angles C4'-P-C4' energy: -95.080
flat angles P-C4'-P energy: -39.589
tors. eta vs tors. theta energy: -91.947
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: 6
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -1085.516453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.516453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.655375 (E_RNA)
where:
Base-Base interactions energy: -724.891
where: short stacking energy: -320.425
Base-Backbone interact. energy: -2.098
local terms energy: -359.666858
where:
bonds (distance) C4'-P energy: -75.362
bonds (distance) P-C4' energy: -73.248
flat angles C4'-P-C4' energy: -83.911
flat angles P-C4'-P energy: -46.134
tors. eta vs tors. theta energy: -81.011
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: 10, replica: 5
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -1078.108536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.108536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.408411 (E_RNA)
where:
Base-Base interactions energy: -714.840
where: short stacking energy: -282.476
Base-Backbone interact. energy: 3.764
local terms energy: -369.332054
where:
bonds (distance) C4'-P energy: -66.696
bonds (distance) P-C4' energy: -84.432
flat angles C4'-P-C4' energy: -90.075
flat angles P-C4'-P energy: -49.410
tors. eta vs tors. theta energy: -78.719
Dist. restrs. and SS energy: 2.300 (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: 3
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1750.857394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.857394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.027863 (E_RNA)
where:
Base-Base interactions energy: -1200.873
where: short stacking energy: -523.144
Base-Backbone interact. energy: -0.090
local terms energy: -551.064098
where:
bonds (distance) C4'-P energy: -97.698
bonds (distance) P-C4' energy: -100.125
flat angles C4'-P-C4' energy: -104.937
flat angles P-C4'-P energy: -86.704
tors. eta vs tors. theta energy: -161.599
Dist. restrs. and SS energy: 1.170 (S_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: -1675.682926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.682926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.705307 (E_RNA)
where:
Base-Base interactions energy: -1155.448
where: short stacking energy: -491.541
Base-Backbone interact. energy: -2.723
local terms energy: -519.534089
where:
bonds (distance) C4'-P energy: -94.952
bonds (distance) P-C4' energy: -101.072
flat angles C4'-P-C4' energy: -106.835
flat angles P-C4'-P energy: -74.881
tors. eta vs tors. theta energy: -141.794
Dist. restrs. and SS energy: 2.022 (S_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: 382
Temperature: 1.000000
Total energy: -1565.407111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.407111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.622582 (E_RNA)
where:
Base-Base interactions energy: -1049.014
where: short stacking energy: -465.239
Base-Backbone interact. energy: 0.945
local terms energy: -519.553158
where:
bonds (distance) C4'-P energy: -91.178
bonds (distance) P-C4' energy: -98.990
flat angles C4'-P-C4' energy: -106.720
flat angles P-C4'-P energy: -73.966
tors. eta vs tors. theta energy: -148.700
Dist. restrs. and SS energy: 2.215 (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: 9
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1531.688170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.688170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.062491 (E_RNA)
where:
Base-Base interactions energy: -1033.056
where: short stacking energy: -455.306
Base-Backbone interact. energy: -1.552
local terms energy: -498.454789
where:
bonds (distance) C4'-P energy: -96.663
bonds (distance) P-C4' energy: -92.709
flat angles C4'-P-C4' energy: -108.732
flat angles P-C4'-P energy: -63.675
tors. eta vs tors. theta energy: -136.676
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: 5, replica: 2
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1464.179273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.179273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.473948 (E_RNA)
where:
Base-Base interactions energy: -972.658
where: short stacking energy: -409.668
Base-Backbone interact. energy: 3.073
local terms energy: -495.888782
where:
bonds (distance) C4'-P energy: -89.525
bonds (distance) P-C4' energy: -92.941
flat angles C4'-P-C4' energy: -106.899
flat angles P-C4'-P energy: -78.600
tors. eta vs tors. theta energy: -127.924
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: 6, replica: 7
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -1286.131905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.131905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.839132 (E_RNA)
where:
Base-Base interactions energy: -862.012
where: short stacking energy: -390.644
Base-Backbone interact. energy: -2.785
local terms energy: -424.042490
where:
bonds (distance) C4'-P energy: -71.120
bonds (distance) P-C4' energy: -84.610
flat angles C4'-P-C4' energy: -97.801
flat angles P-C4'-P energy: -65.342
tors. eta vs tors. theta energy: -105.169
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: 7, replica: 4
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -1239.491475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.491475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.677827 (E_RNA)
where:
Base-Base interactions energy: -817.156
where: short stacking energy: -338.515
Base-Backbone interact. energy: -1.146
local terms energy: -423.375798
where:
bonds (distance) C4'-P energy: -100.664
bonds (distance) P-C4' energy: -81.621
flat angles C4'-P-C4' energy: -91.984
flat angles P-C4'-P energy: -65.813
tors. eta vs tors. theta energy: -83.294
Dist. restrs. and SS energy: 2.186 (S_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: 382
Temperature: 1.250000
Total energy: -1196.821442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.821442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.776247 (E_RNA)
where:
Base-Base interactions energy: -791.025
where: short stacking energy: -336.805
Base-Backbone interact. energy: 2.215
local terms energy: -408.966153
where:
bonds (distance) C4'-P energy: -92.761
bonds (distance) P-C4' energy: -85.393
flat angles C4'-P-C4' energy: -87.851
flat angles P-C4'-P energy: -54.513
tors. eta vs tors. theta energy: -88.447
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: 9, replica: 5
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -1086.320827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.320827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.093409 (E_RNA)
where:
Base-Base interactions energy: -722.142
where: short stacking energy: -298.030
Base-Backbone interact. energy: -1.559
local terms energy: -363.391575
where:
bonds (distance) C4'-P energy: -76.411
bonds (distance) P-C4' energy: -89.699
flat angles C4'-P-C4' energy: -72.621
flat angles P-C4'-P energy: -52.958
tors. eta vs tors. theta energy: -71.703
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: 10, replica: 6
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -1073.798185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.798185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.838610 (E_RNA)
where:
Base-Base interactions energy: -705.467
where: short stacking energy: -306.088
Base-Backbone interact. energy: 0.348
local terms energy: -370.719974
where:
bonds (distance) C4'-P energy: -73.264
bonds (distance) P-C4' energy: -87.945
flat angles C4'-P-C4' energy: -73.186
flat angles P-C4'-P energy: -49.576
tors. eta vs tors. theta energy: -86.749
Dist. restrs. and SS energy: 2.040 (S_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: 383
Temperature: 0.900000
Total energy: -1737.841498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.841498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.233015 (E_RNA)
where:
Base-Base interactions energy: -1180.845
where: short stacking energy: -526.243
Base-Backbone interact. energy: 0.499
local terms energy: -558.887185
where:
bonds (distance) C4'-P energy: -98.899
bonds (distance) P-C4' energy: -102.406
flat angles C4'-P-C4' energy: -117.358
flat angles P-C4'-P energy: -80.521
tors. eta vs tors. theta energy: -159.704
Dist. restrs. and SS energy: 1.392 (S_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: -1709.281562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.281562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.352066 (E_RNA)
where:
Base-Base interactions energy: -1189.404
where: short stacking energy: -507.215
Base-Backbone interact. energy: -1.579
local terms energy: -519.369677
where:
bonds (distance) C4'-P energy: -90.875
bonds (distance) P-C4' energy: -86.694
flat angles C4'-P-C4' energy: -113.907
flat angles P-C4'-P energy: -74.405
tors. eta vs tors. theta energy: -153.489
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: 3, replica: 10
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1546.939327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.939327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.941837 (E_RNA)
where:
Base-Base interactions energy: -1044.180
where: short stacking energy: -464.833
Base-Backbone interact. energy: -2.646
local terms energy: -501.115250
where:
bonds (distance) C4'-P energy: -92.187
bonds (distance) P-C4' energy: -80.024
flat angles C4'-P-C4' energy: -112.157
flat angles P-C4'-P energy: -74.229
tors. eta vs tors. theta energy: -142.518
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: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1519.848383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.848383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.891985 (E_RNA)
where:
Base-Base interactions energy: -1036.578
where: short stacking energy: -440.987
Base-Backbone interact. energy: -2.109
local terms energy: -483.205487
where:
bonds (distance) C4'-P energy: -83.941
bonds (distance) P-C4' energy: -97.549
flat angles C4'-P-C4' energy: -94.492
flat angles P-C4'-P energy: -75.503
tors. eta vs tors. theta energy: -131.720
Dist. restrs. and SS energy: 2.044 (S_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: 383
Temperature: 1.100000
Total energy: -1475.310951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.310951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.760525 (E_RNA)
where:
Base-Base interactions energy: -1004.212
where: short stacking energy: -450.945
Base-Backbone interact. energy: 0.300
local terms energy: -472.848012
where:
bonds (distance) C4'-P energy: -86.596
bonds (distance) P-C4' energy: -89.326
flat angles C4'-P-C4' energy: -107.285
flat angles P-C4'-P energy: -61.384
tors. eta vs tors. theta energy: -128.257
Dist. restrs. and SS energy: 1.450 (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: 4
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1269.884279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.884279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.794564 (E_RNA)
where:
Base-Base interactions energy: -841.832
where: short stacking energy: -353.538
Base-Backbone interact. energy: -0.374
local terms energy: -428.587991
where:
bonds (distance) C4'-P energy: -94.993
bonds (distance) P-C4' energy: -79.495
flat angles C4'-P-C4' energy: -82.443
flat angles P-C4'-P energy: -63.353
tors. eta vs tors. theta energy: -108.303
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: 7, replica: 7
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -1291.492192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.492192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.284451 (E_RNA)
where:
Base-Base interactions energy: -868.670
where: short stacking energy: -369.755
Base-Backbone interact. energy: -0.417
local terms energy: -423.196718
where:
bonds (distance) C4'-P energy: -83.407
bonds (distance) P-C4' energy: -71.390
flat angles C4'-P-C4' energy: -91.258
flat angles P-C4'-P energy: -71.035
tors. eta vs tors. theta energy: -106.106
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: 8, replica: 1
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -1193.622896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.622896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.995023 (E_RNA)
where:
Base-Base interactions energy: -792.302
where: short stacking energy: -329.304
Base-Backbone interact. energy: 2.234
local terms energy: -405.927001
where:
bonds (distance) C4'-P energy: -75.621
bonds (distance) P-C4' energy: -101.786
flat angles C4'-P-C4' energy: -90.729
flat angles P-C4'-P energy: -48.955
tors. eta vs tors. theta energy: -88.836
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -1121.118078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.118078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.803997 (E_RNA)
where:
Base-Base interactions energy: -758.214
where: short stacking energy: -351.557
Base-Backbone interact. energy: 4.719
local terms energy: -370.309496
where:
bonds (distance) C4'-P energy: -72.198
bonds (distance) P-C4' energy: -63.079
flat angles C4'-P-C4' energy: -99.432
flat angles P-C4'-P energy: -36.063
tors. eta vs tors. theta energy: -99.537
Dist. restrs. and SS energy: 2.686 (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: 6
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -1036.587254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.587254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.038189 (E_RNA)
where:
Base-Base interactions energy: -724.541
where: short stacking energy: -294.333
Base-Backbone interact. energy: 5.867
local terms energy: -319.363950
where:
bonds (distance) C4'-P energy: -64.261
bonds (distance) P-C4' energy: -62.831
flat angles C4'-P-C4' energy: -74.412
flat angles P-C4'-P energy: -41.456
tors. eta vs tors. theta energy: -76.404
Dist. restrs. and SS energy: 1.451 (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: 8
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1719.891409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.891409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.213775 (E_RNA)
where:
Base-Base interactions energy: -1179.644
where: short stacking energy: -507.527
Base-Backbone interact. energy: -2.627
local terms energy: -539.942621
where:
bonds (distance) C4'-P energy: -88.430
bonds (distance) P-C4' energy: -99.376
flat angles C4'-P-C4' energy: -113.958
flat angles P-C4'-P energy: -82.673
tors. eta vs tors. theta energy: -155.506
Dist. restrs. and SS energy: 2.322 (S_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: 384
Temperature: 0.950000
Total energy: -1712.036238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.036238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.635257 (E_RNA)
where:
Base-Base interactions energy: -1161.812
where: short stacking energy: -496.020
Base-Backbone interact. energy: -0.966
local terms energy: -549.857211
where:
bonds (distance) C4'-P energy: -105.104
bonds (distance) P-C4' energy: -100.179
flat angles C4'-P-C4' energy: -114.815
flat angles P-C4'-P energy: -72.071
tors. eta vs tors. theta energy: -157.689
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: 2
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1579.424006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.424006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.870311 (E_RNA)
where:
Base-Base interactions energy: -1075.024
where: short stacking energy: -474.145
Base-Backbone interact. energy: -1.031
local terms energy: -504.815377
where:
bonds (distance) C4'-P energy: -95.256
bonds (distance) P-C4' energy: -89.335
flat angles C4'-P-C4' energy: -108.612
flat angles P-C4'-P energy: -64.447
tors. eta vs tors. theta energy: -147.165
Dist. restrs. and SS energy: 1.446 (S_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: 384
Temperature: 1.050000
Total energy: -1527.798627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.798627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.806661 (E_RNA)
where:
Base-Base interactions energy: -1045.618
where: short stacking energy: -439.005
Base-Backbone interact. energy: 2.256
local terms energy: -485.444828
where:
bonds (distance) C4'-P energy: -84.458
bonds (distance) P-C4' energy: -91.216
flat angles C4'-P-C4' energy: -99.185
flat angles P-C4'-P energy: -76.418
tors. eta vs tors. theta energy: -134.167
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: 5, replica: 9
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1466.092256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.092256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.779989 (E_RNA)
where:
Base-Base interactions energy: -993.142
where: short stacking energy: -418.440
Base-Backbone interact. energy: -1.700
local terms energy: -472.937496
where:
bonds (distance) C4'-P energy: -99.393
bonds (distance) P-C4' energy: -90.675
flat angles C4'-P-C4' energy: -91.612
flat angles P-C4'-P energy: -61.564
tors. eta vs tors. theta energy: -129.694
Dist. restrs. and SS energy: 1.688 (S_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: 384
Temperature: 1.150000
Total energy: -1312.286136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.286136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.551802 (E_RNA)
where:
Base-Base interactions energy: -881.976
where: short stacking energy: -367.278
Base-Backbone interact. energy: 0.672
local terms energy: -432.248070
where:
bonds (distance) C4'-P energy: -83.643
bonds (distance) P-C4' energy: -90.254
flat angles C4'-P-C4' energy: -95.721
flat angles P-C4'-P energy: -65.134
tors. eta vs tors. theta energy: -97.496
Dist. restrs. and SS energy: 1.266 (S_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: 384
Temperature: 1.200000
Total energy: -1270.897593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.897593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.653723 (E_RNA)
where:
Base-Base interactions energy: -852.428
where: short stacking energy: -377.067
Base-Backbone interact. energy: -2.035
local terms energy: -418.190283
where:
bonds (distance) C4'-P energy: -78.537
bonds (distance) P-C4' energy: -62.470
flat angles C4'-P-C4' energy: -111.149
flat angles P-C4'-P energy: -58.288
tors. eta vs tors. theta energy: -107.746
Dist. restrs. and SS energy: 1.756 (S_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: 384
Temperature: 1.250000
Total energy: -1202.256641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.256641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.615783 (E_RNA)
where:
Base-Base interactions energy: -797.915
where: short stacking energy: -335.554
Base-Backbone interact. energy: -1.299
local terms energy: -404.401603
where:
bonds (distance) C4'-P energy: -68.534
bonds (distance) P-C4' energy: -81.535
flat angles C4'-P-C4' energy: -95.606
flat angles P-C4'-P energy: -61.353
tors. eta vs tors. theta energy: -97.373
Dist. restrs. and SS energy: 1.359 (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: 5
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -1143.932558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.932558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.623912 (E_RNA)
where:
Base-Base interactions energy: -759.054
where: short stacking energy: -319.142
Base-Backbone interact. energy: -3.482
local terms energy: -386.088063
where:
bonds (distance) C4'-P energy: -67.273
bonds (distance) P-C4' energy: -75.490
flat angles C4'-P-C4' energy: -92.014
flat angles P-C4'-P energy: -61.194
tors. eta vs tors. theta energy: -90.116
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: 10, replica: 6
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -1049.916329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.916329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.059996 (E_RNA)
where:
Base-Base interactions energy: -703.193
where: short stacking energy: -294.232
Base-Backbone interact. energy: 2.090
local terms energy: -349.957611
where:
bonds (distance) C4'-P energy: -73.253
bonds (distance) P-C4' energy: -78.606
flat angles C4'-P-C4' energy: -79.947
flat angles P-C4'-P energy: -45.681
tors. eta vs tors. theta energy: -72.470
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: 1, replica: 8
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1718.163859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.163859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.831848 (E_RNA)
where:
Base-Base interactions energy: -1180.283
where: short stacking energy: -507.953
Base-Backbone interact. energy: -1.846
local terms energy: -537.703146
where:
bonds (distance) C4'-P energy: -91.818
bonds (distance) P-C4' energy: -100.672
flat angles C4'-P-C4' energy: -115.425
flat angles P-C4'-P energy: -73.021
tors. eta vs tors. theta energy: -156.767
Dist. restrs. and SS energy: 1.668 (S_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: 385
Temperature: 0.950000
Total energy: -1678.195068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.195068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.324866 (E_RNA)
where:
Base-Base interactions energy: -1173.944
where: short stacking energy: -514.695
Base-Backbone interact. energy: -1.450
local terms energy: -503.930489
where:
bonds (distance) C4'-P energy: -92.660
bonds (distance) P-C4' energy: -81.867
flat angles C4'-P-C4' energy: -106.150
flat angles P-C4'-P energy: -71.124
tors. eta vs tors. theta energy: -152.130
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: 3, replica: 2
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1628.491409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.491409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.950055 (E_RNA)
where:
Base-Base interactions energy: -1135.144
where: short stacking energy: -498.972
Base-Backbone interact. energy: -0.202
local terms energy: -493.603801
where:
bonds (distance) C4'-P energy: -85.890
bonds (distance) P-C4' energy: -77.546
flat angles C4'-P-C4' energy: -113.958
flat angles P-C4'-P energy: -66.387
tors. eta vs tors. theta energy: -149.822
Dist. restrs. and SS energy: 0.459 (S_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: 385
Temperature: 1.050000
Total energy: -1504.957859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.957859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.545213 (E_RNA)
where:
Base-Base interactions energy: -1035.747
where: short stacking energy: -442.220
Base-Backbone interact. energy: -1.141
local terms energy: -468.657712
where:
bonds (distance) C4'-P energy: -76.753
bonds (distance) P-C4' energy: -89.199
flat angles C4'-P-C4' energy: -93.282
flat angles P-C4'-P energy: -71.851
tors. eta vs tors. theta energy: -137.574
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: 9
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1446.009693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.009693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.212147 (E_RNA)
where:
Base-Base interactions energy: -956.851
where: short stacking energy: -421.832
Base-Backbone interact. energy: -1.209
local terms energy: -489.152106
where:
bonds (distance) C4'-P energy: -81.127
bonds (distance) P-C4' energy: -97.722
flat angles C4'-P-C4' energy: -105.992
flat angles P-C4'-P energy: -73.464
tors. eta vs tors. theta energy: -130.848
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: 4
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -1299.080748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.080748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.036063 (E_RNA)
where:
Base-Base interactions energy: -862.206
where: short stacking energy: -379.203
Base-Backbone interact. energy: -0.206
local terms energy: -437.624845
where:
bonds (distance) C4'-P energy: -85.361
bonds (distance) P-C4' energy: -90.022
flat angles C4'-P-C4' energy: -96.134
flat angles P-C4'-P energy: -66.807
tors. eta vs tors. theta energy: -99.300
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: 7
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -1223.114438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.114438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.070906 (E_RNA)
where:
Base-Base interactions energy: -828.147
where: short stacking energy: -365.204
Base-Backbone interact. energy: -1.197
local terms energy: -394.726607
where:
bonds (distance) C4'-P energy: -66.798
bonds (distance) P-C4' energy: -89.012
flat angles C4'-P-C4' energy: -86.057
flat angles P-C4'-P energy: -59.665
tors. eta vs tors. theta energy: -93.194
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: 8, replica: 1
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -1178.446220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.446220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.325158 (E_RNA)
where:
Base-Base interactions energy: -777.883
where: short stacking energy: -310.018
Base-Backbone interact. energy: -0.244
local terms energy: -402.198522
where:
bonds (distance) C4'-P energy: -86.144
bonds (distance) P-C4' energy: -99.057
flat angles C4'-P-C4' energy: -73.879
flat angles P-C4'-P energy: -64.973
tors. eta vs tors. theta energy: -78.146
Dist. restrs. and SS energy: 1.879 (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: 5
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -1156.631506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.631506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.793044 (E_RNA)
where:
Base-Base interactions energy: -772.722
where: short stacking energy: -329.919
Base-Backbone interact. energy: 3.532
local terms energy: -390.603792
where:
bonds (distance) C4'-P energy: -83.971
bonds (distance) P-C4' energy: -80.984
flat angles C4'-P-C4' energy: -79.154
flat angles P-C4'-P energy: -55.053
tors. eta vs tors. theta energy: -91.441
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: 10, replica: 6
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -1087.708536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.708536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.160080 (E_RNA)
where:
Base-Base interactions energy: -711.003
where: short stacking energy: -323.631
Base-Backbone interact. energy: -1.386
local terms energy: -378.770329
where:
bonds (distance) C4'-P energy: -70.732
bonds (distance) P-C4' energy: -84.079
flat angles C4'-P-C4' energy: -92.877
flat angles P-C4'-P energy: -46.652
tors. eta vs tors. theta energy: -84.430
Dist. restrs. and SS energy: 3.452 (S_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: -1722.412472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1722.412472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.062730 (E_RNA)
where:
Base-Base interactions energy: -1163.939
where: short stacking energy: -531.317
Base-Backbone interact. energy: -0.544
local terms energy: -558.580199
where:
bonds (distance) C4'-P energy: -102.735
bonds (distance) P-C4' energy: -98.828
flat angles C4'-P-C4' energy: -112.240
flat angles P-C4'-P energy: -78.168
tors. eta vs tors. theta energy: -166.609
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: 2, replica: 3
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1667.134729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.134729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.741031 (E_RNA)
where:
Base-Base interactions energy: -1138.073
where: short stacking energy: -481.474
Base-Backbone interact. energy: -1.885
local terms energy: -527.783518
where:
bonds (distance) C4'-P energy: -86.070
bonds (distance) P-C4' energy: -97.221
flat angles C4'-P-C4' energy: -109.137
flat angles P-C4'-P energy: -75.752
tors. eta vs tors. theta energy: -159.602
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: 3, replica: 2
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1643.911642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.911642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.312804 (E_RNA)
where:
Base-Base interactions energy: -1117.290
where: short stacking energy: -495.884
Base-Backbone interact. energy: -0.683
local terms energy: -526.339516
where:
bonds (distance) C4'-P energy: -100.442
bonds (distance) P-C4' energy: -88.147
flat angles C4'-P-C4' energy: -96.762
flat angles P-C4'-P energy: -85.233
tors. eta vs tors. theta energy: -155.756
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: 4, replica: 10
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1539.521585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.521585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.838501 (E_RNA)
where:
Base-Base interactions energy: -1055.897
where: short stacking energy: -443.639
Base-Backbone interact. energy: 2.671
local terms energy: -487.612519
where:
bonds (distance) C4'-P energy: -83.329
bonds (distance) P-C4' energy: -91.308
flat angles C4'-P-C4' energy: -103.958
flat angles P-C4'-P energy: -71.552
tors. eta vs tors. theta energy: -137.465
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: 9
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -1446.617937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.617937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.450407 (E_RNA)
where:
Base-Base interactions energy: -962.983
where: short stacking energy: -402.477
Base-Backbone interact. energy: -0.540
local terms energy: -483.927103
where:
bonds (distance) C4'-P energy: -93.582
bonds (distance) P-C4' energy: -91.761
flat angles C4'-P-C4' energy: -103.586
flat angles P-C4'-P energy: -70.900
tors. eta vs tors. theta energy: -124.097
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: 6, replica: 4
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -1301.309390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.181974 (E_RNA)
where:
Base-Base interactions energy: -883.315
where: short stacking energy: -375.245
Base-Backbone interact. energy: -2.333
local terms energy: -416.534007
where:
bonds (distance) C4'-P energy: -72.104
bonds (distance) P-C4' energy: -84.281
flat angles C4'-P-C4' energy: -95.839
flat angles P-C4'-P energy: -49.969
tors. eta vs tors. theta energy: -114.342
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: 7, replica: 7
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -1231.284612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.284612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.577262 (E_RNA)
where:
Base-Base interactions energy: -819.788
where: short stacking energy: -351.932
Base-Backbone interact. energy: -2.633
local terms energy: -410.155817
where:
bonds (distance) C4'-P energy: -79.552
bonds (distance) P-C4' energy: -88.858
flat angles C4'-P-C4' energy: -89.410
flat angles P-C4'-P energy: -64.855
tors. eta vs tors. theta energy: -87.480
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: 386
Temperature: 1.250000
Total energy: -1203.428867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.428867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.811895 (E_RNA)
where:
Base-Base interactions energy: -794.321
where: short stacking energy: -341.000
Base-Backbone interact. energy: 0.786
local terms energy: -412.277562
where:
bonds (distance) C4'-P energy: -83.669
bonds (distance) P-C4' energy: -78.556
flat angles C4'-P-C4' energy: -97.474
flat angles P-C4'-P energy: -66.774
tors. eta vs tors. theta energy: -85.805
Dist. restrs. and SS energy: 2.383 (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: 5
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -1144.882692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.882692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.873351 (E_RNA)
where:
Base-Base interactions energy: -769.956
where: short stacking energy: -344.615
Base-Backbone interact. energy: -1.101
local terms energy: -374.816680
where:
bonds (distance) C4'-P energy: -75.421
bonds (distance) P-C4' energy: -68.362
flat angles C4'-P-C4' energy: -84.563
flat angles P-C4'-P energy: -52.598
tors. eta vs tors. theta energy: -93.872
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: 10, replica: 6
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -1050.375084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.375084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.574544 (E_RNA)
where:
Base-Base interactions energy: -698.151
where: short stacking energy: -290.883
Base-Backbone interact. energy: -0.245
local terms energy: -353.178675
where:
bonds (distance) C4'-P energy: -58.377
bonds (distance) P-C4' energy: -69.699
flat angles C4'-P-C4' energy: -93.906
flat angles P-C4'-P energy: -47.457
tors. eta vs tors. theta energy: -83.740
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: 1, replica: 8
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1727.630248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1727.630248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.566822 (E_RNA)
where:
Base-Base interactions energy: -1189.401
where: short stacking energy: -508.192
Base-Backbone interact. energy: -1.798
local terms energy: -537.367058
where:
bonds (distance) C4'-P energy: -96.493
bonds (distance) P-C4' energy: -96.043
flat angles C4'-P-C4' energy: -108.349
flat angles P-C4'-P energy: -74.193
tors. eta vs tors. theta energy: -162.289
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: 2, replica: 3
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1697.975230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.975230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.435363 (E_RNA)
where:
Base-Base interactions energy: -1151.473
where: short stacking energy: -470.486
Base-Backbone interact. energy: -1.803
local terms energy: -545.159725
where:
bonds (distance) C4'-P energy: -96.271
bonds (distance) P-C4' energy: -93.750
flat angles C4'-P-C4' energy: -114.118
flat angles P-C4'-P energy: -80.237
tors. eta vs tors. theta energy: -160.784
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: 3, replica: 2
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1673.635447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.635447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.015598 (E_RNA)
where:
Base-Base interactions energy: -1144.640
where: short stacking energy: -489.198
Base-Backbone interact. energy: -0.106
local terms energy: -529.270079
where:
bonds (distance) C4'-P energy: -96.227
bonds (distance) P-C4' energy: -106.315
flat angles C4'-P-C4' energy: -109.331
flat angles P-C4'-P energy: -65.846
tors. eta vs tors. theta energy: -151.551
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: 4, replica: 10
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1538.441966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.441966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.150534 (E_RNA)
where:
Base-Base interactions energy: -1041.597
where: short stacking energy: -449.582
Base-Backbone interact. energy: -0.823
local terms energy: -496.730621
where:
bonds (distance) C4'-P energy: -87.705
bonds (distance) P-C4' energy: -108.709
flat angles C4'-P-C4' energy: -100.050
flat angles P-C4'-P energy: -62.076
tors. eta vs tors. theta energy: -138.191
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: 5, replica: 9
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1476.574951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.574951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.451486 (E_RNA)
where:
Base-Base interactions energy: -1008.004
where: short stacking energy: -435.913
Base-Backbone interact. energy: 0.218
local terms energy: -469.666407
where:
bonds (distance) C4'-P energy: -80.557
bonds (distance) P-C4' energy: -89.268
flat angles C4'-P-C4' energy: -106.571
flat angles P-C4'-P energy: -59.489
tors. eta vs tors. theta energy: -133.780
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: 6, replica: 4
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -1329.097480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.097480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.704261 (E_RNA)
where:
Base-Base interactions energy: -877.274
where: short stacking energy: -382.648
Base-Backbone interact. energy: -3.133
local terms energy: -450.297317
where:
bonds (distance) C4'-P energy: -89.422
bonds (distance) P-C4' energy: -92.212
flat angles C4'-P-C4' energy: -97.529
flat angles P-C4'-P energy: -64.558
tors. eta vs tors. theta energy: -106.577
Dist. restrs. and SS energy: 1.607 (S_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: 387
Temperature: 1.200000
Total energy: -1244.578004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.578004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.622662 (E_RNA)
where:
Base-Base interactions energy: -848.950
where: short stacking energy: -354.153
Base-Backbone interact. energy: -2.356
local terms energy: -394.316534
where:
bonds (distance) C4'-P energy: -72.733
bonds (distance) P-C4' energy: -81.259
flat angles C4'-P-C4' energy: -88.758
flat angles P-C4'-P energy: -48.919
tors. eta vs tors. theta energy: -102.648
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: 8, replica: 1
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -1176.850705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.850705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.599162 (E_RNA)
where:
Base-Base interactions energy: -771.147
where: short stacking energy: -329.311
Base-Backbone interact. energy: -1.307
local terms energy: -406.144734
where:
bonds (distance) C4'-P energy: -94.717
bonds (distance) P-C4' energy: -84.640
flat angles C4'-P-C4' energy: -84.339
flat angles P-C4'-P energy: -50.743
tors. eta vs tors. theta energy: -91.706
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: 9, replica: 5
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -1169.519072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.519072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.491260 (E_RNA)
where:
Base-Base interactions energy: -771.780
where: short stacking energy: -317.882
Base-Backbone interact. energy: -2.164
local terms energy: -396.547283
where:
bonds (distance) C4'-P energy: -85.933
bonds (distance) P-C4' energy: -89.330
flat angles C4'-P-C4' energy: -83.448
flat angles P-C4'-P energy: -58.941
tors. eta vs tors. theta energy: -78.895
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: 6
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -1091.416536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.416536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.683624 (E_RNA)
where:
Base-Base interactions energy: -730.791
where: short stacking energy: -300.085
Base-Backbone interact. energy: -1.365
local terms energy: -361.527625
where:
bonds (distance) C4'-P energy: -62.370
bonds (distance) P-C4' energy: -92.843
flat angles C4'-P-C4' energy: -75.339
flat angles P-C4'-P energy: -47.872
tors. eta vs tors. theta energy: -83.104
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: 1, replica: 3
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1735.263744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1735.263744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1737.785115 (E_RNA)
where:
Base-Base interactions energy: -1185.853
where: short stacking energy: -493.061
Base-Backbone interact. energy: -2.686
local terms energy: -549.245711
where:
bonds (distance) C4'-P energy: -89.044
bonds (distance) P-C4' energy: -103.718
flat angles C4'-P-C4' energy: -114.313
flat angles P-C4'-P energy: -83.968
tors. eta vs tors. theta energy: -158.203
Dist. restrs. and SS energy: 2.521 (S_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: 388
Temperature: 0.950000
Total energy: -1688.710776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.710776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.127253 (E_RNA)
where:
Base-Base interactions energy: -1172.112
where: short stacking energy: -535.168
Base-Backbone interact. energy: -0.927
local terms energy: -516.087511
where:
bonds (distance) C4'-P energy: -94.143
bonds (distance) P-C4' energy: -92.107
flat angles C4'-P-C4' energy: -98.622
flat angles P-C4'-P energy: -73.704
tors. eta vs tors. theta energy: -157.512
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: 388
Temperature: 1.000000
Total energy: -1626.317486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.317486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.033183 (E_RNA)
where:
Base-Base interactions energy: -1128.133
where: short stacking energy: -470.979
Base-Backbone interact. energy: -0.156
local terms energy: -498.744086
where:
bonds (distance) C4'-P energy: -94.859
bonds (distance) P-C4' energy: -80.372
flat angles C4'-P-C4' energy: -97.171
flat angles P-C4'-P energy: -77.041
tors. eta vs tors. theta energy: -149.301
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: 4, replica: 10
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1531.324375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.324375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.193371 (E_RNA)
where:
Base-Base interactions energy: -1046.648
where: short stacking energy: -444.685
Base-Backbone interact. energy: 3.101
local terms energy: -488.647019
where:
bonds (distance) C4'-P energy: -83.640
bonds (distance) P-C4' energy: -85.693
flat angles C4'-P-C4' energy: -108.396
flat angles P-C4'-P energy: -66.698
tors. eta vs tors. theta energy: -144.221
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: 5, replica: 9
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1478.757629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.757629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.867376 (E_RNA)
where:
Base-Base interactions energy: -980.253
where: short stacking energy: -423.859
Base-Backbone interact. energy: -0.589
local terms energy: -499.025995
where:
bonds (distance) C4'-P energy: -94.606
bonds (distance) P-C4' energy: -93.662
flat angles C4'-P-C4' energy: -107.498
flat angles P-C4'-P energy: -65.742
tors. eta vs tors. theta energy: -137.518
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: 4
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1326.596399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.596399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.169661 (E_RNA)
where:
Base-Base interactions energy: -857.104
where: short stacking energy: -358.529
Base-Backbone interact. energy: -0.730
local terms energy: -471.335416
where:
bonds (distance) C4'-P energy: -93.662
bonds (distance) P-C4' energy: -96.003
flat angles C4'-P-C4' energy: -99.024
flat angles P-C4'-P energy: -69.061
tors. eta vs tors. theta energy: -113.585
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: 7, replica: 7
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -1250.430301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.430301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.760342 (E_RNA)
where:
Base-Base interactions energy: -841.451
where: short stacking energy: -357.704
Base-Backbone interact. energy: -0.537
local terms energy: -409.772869
where:
bonds (distance) C4'-P energy: -94.757
bonds (distance) P-C4' energy: -78.677
flat angles C4'-P-C4' energy: -95.460
flat angles P-C4'-P energy: -52.812
tors. eta vs tors. theta energy: -88.067
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: 1
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -1131.411222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.411222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.071999 (E_RNA)
where:
Base-Base interactions energy: -753.964
where: short stacking energy: -321.009
Base-Backbone interact. energy: 0.239
local terms energy: -379.347509
where:
bonds (distance) C4'-P energy: -81.069
bonds (distance) P-C4' energy: -70.709
flat angles C4'-P-C4' energy: -87.526
flat angles P-C4'-P energy: -54.889
tors. eta vs tors. theta energy: -85.155
Dist. restrs. and SS energy: 1.661 (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: 5
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -1155.650591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.650591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.279216 (E_RNA)
where:
Base-Base interactions energy: -765.585
where: short stacking energy: -324.979
Base-Backbone interact. energy: -1.428
local terms energy: -390.266348
where:
bonds (distance) C4'-P energy: -76.150
bonds (distance) P-C4' energy: -78.175
flat angles C4'-P-C4' energy: -84.446
flat angles P-C4'-P energy: -56.143
tors. eta vs tors. theta energy: -95.352
Dist. restrs. and SS energy: 1.629 (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: 6
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -1073.714965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.714965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.167805 (E_RNA)
where:
Base-Base interactions energy: -732.058
where: short stacking energy: -317.143
Base-Backbone interact. energy: 0.599
local terms energy: -344.709395
where:
bonds (distance) C4'-P energy: -59.535
bonds (distance) P-C4' energy: -78.897
flat angles C4'-P-C4' energy: -93.429
flat angles P-C4'-P energy: -40.670
tors. eta vs tors. theta energy: -72.178
Dist. restrs. and SS energy: 2.453 (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: 3
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1747.649724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.649724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.617049 (E_RNA)
where:
Base-Base interactions energy: -1196.033
where: short stacking energy: -521.535
Base-Backbone interact. energy: -2.113
local terms energy: -551.470780
where:
bonds (distance) C4'-P energy: -96.956
bonds (distance) P-C4' energy: -99.285
flat angles C4'-P-C4' energy: -115.275
flat angles P-C4'-P energy: -69.405
tors. eta vs tors. theta energy: -170.551
Dist. restrs. and SS energy: 1.967 (S_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: 389
Temperature: 0.950000
Total energy: -1666.072360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.072360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.418938 (E_RNA)
where:
Base-Base interactions energy: -1158.082
where: short stacking energy: -499.075
Base-Backbone interact. energy: 2.150
local terms energy: -510.487293
where:
bonds (distance) C4'-P energy: -95.590
bonds (distance) P-C4' energy: -88.761
flat angles C4'-P-C4' energy: -99.998
flat angles P-C4'-P energy: -74.391
tors. eta vs tors. theta energy: -151.747
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: 2
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1622.970627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.970627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.765015 (E_RNA)
where:
Base-Base interactions energy: -1107.736
where: short stacking energy: -480.888
Base-Backbone interact. energy: -0.242
local terms energy: -515.787898
where:
bonds (distance) C4'-P energy: -93.914
bonds (distance) P-C4' energy: -91.069
flat angles C4'-P-C4' energy: -103.048
flat angles P-C4'-P energy: -80.652
tors. eta vs tors. theta energy: -147.105
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: 4, replica: 10
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1533.683874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.683874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.328322 (E_RNA)
where:
Base-Base interactions energy: -1057.121
where: short stacking energy: -483.362
Base-Backbone interact. energy: -1.096
local terms energy: -476.111138
where:
bonds (distance) C4'-P energy: -93.446
bonds (distance) P-C4' energy: -84.941
flat angles C4'-P-C4' energy: -96.111
flat angles P-C4'-P energy: -54.745
tors. eta vs tors. theta energy: -146.868
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: 5, replica: 9
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1424.312888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.312888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.270884 (E_RNA)
where:
Base-Base interactions energy: -978.024
where: short stacking energy: -416.590
Base-Backbone interact. energy: -1.688
local terms energy: -446.558691
where:
bonds (distance) C4'-P energy: -77.885
bonds (distance) P-C4' energy: -92.905
flat angles C4'-P-C4' energy: -96.148
flat angles P-C4'-P energy: -62.977
tors. eta vs tors. theta energy: -116.644
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: 4
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1312.565503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.565503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.535250 (E_RNA)
where:
Base-Base interactions energy: -877.929
where: short stacking energy: -384.624
Base-Backbone interact. energy: 1.248
local terms energy: -436.854135
where:
bonds (distance) C4'-P energy: -91.722
bonds (distance) P-C4' energy: -80.847
flat angles C4'-P-C4' energy: -102.930
flat angles P-C4'-P energy: -52.436
tors. eta vs tors. theta energy: -108.919
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: 7, replica: 7
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -1278.284573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.284573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.938520 (E_RNA)
where:
Base-Base interactions energy: -849.119
where: short stacking energy: -361.873
Base-Backbone interact. energy: 2.887
local terms energy: -434.706662
where:
bonds (distance) C4'-P energy: -85.850
bonds (distance) P-C4' energy: -91.357
flat angles C4'-P-C4' energy: -93.747
flat angles P-C4'-P energy: -65.361
tors. eta vs tors. theta energy: -98.391
Dist. restrs. and SS energy: 2.654 (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: 5
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -1194.869775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.869775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.804948 (E_RNA)
where:
Base-Base interactions energy: -793.260
where: short stacking energy: -346.134
Base-Backbone interact. energy: -0.358
local terms energy: -402.187085
where:
bonds (distance) C4'-P energy: -81.993
bonds (distance) P-C4' energy: -79.473
flat angles C4'-P-C4' energy: -90.163
flat angles P-C4'-P energy: -54.950
tors. eta vs tors. theta energy: -95.608
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: 1
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -1090.450438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.450438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.872613 (E_RNA)
where:
Base-Base interactions energy: -702.784
where: short stacking energy: -297.785
Base-Backbone interact. energy: 0.602
local terms energy: -389.690657
where:
bonds (distance) C4'-P energy: -79.475
bonds (distance) P-C4' energy: -84.645
flat angles C4'-P-C4' energy: -83.940
flat angles P-C4'-P energy: -52.117
tors. eta vs tors. theta energy: -89.513
Dist. restrs. and SS energy: 1.422 (S_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: 389
Temperature: 1.350000
Total energy: -1066.074511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.074511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.257162 (E_RNA)
where:
Base-Base interactions energy: -709.098
where: short stacking energy: -299.679
Base-Backbone interact. energy: -2.754
local terms energy: -355.405521
where:
bonds (distance) C4'-P energy: -81.215
bonds (distance) P-C4' energy: -86.204
flat angles C4'-P-C4' energy: -75.951
flat angles P-C4'-P energy: -40.703
tors. eta vs tors. theta energy: -71.333
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: 1, replica: 3
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1723.355376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1723.355376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1724.297044 (E_RNA)
where:
Base-Base interactions energy: -1176.244
where: short stacking energy: -502.630
Base-Backbone interact. energy: -1.454
local terms energy: -546.599325
where:
bonds (distance) C4'-P energy: -87.526
bonds (distance) P-C4' energy: -105.076
flat angles C4'-P-C4' energy: -112.747
flat angles P-C4'-P energy: -78.767
tors. eta vs tors. theta energy: -162.483
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: 2, replica: 8
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1663.495573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.495573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.538684 (E_RNA)
where:
Base-Base interactions energy: -1139.960
where: short stacking energy: -506.815
Base-Backbone interact. energy: -2.601
local terms energy: -521.978085
where:
bonds (distance) C4'-P energy: -80.940
bonds (distance) P-C4' energy: -103.468
flat angles C4'-P-C4' energy: -100.406
flat angles P-C4'-P energy: -77.934
tors. eta vs tors. theta energy: -159.230
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: 3, replica: 2
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1639.852401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.852401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.587103 (E_RNA)
where:
Base-Base interactions energy: -1139.927
where: short stacking energy: -476.887
Base-Backbone interact. energy: -1.504
local terms energy: -499.156045
where:
bonds (distance) C4'-P energy: -74.147
bonds (distance) P-C4' energy: -90.335
flat angles C4'-P-C4' energy: -109.142
flat angles P-C4'-P energy: -79.325
tors. eta vs tors. theta energy: -146.207
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: 4, replica: 10
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1556.546792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.546792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.299057 (E_RNA)
where:
Base-Base interactions energy: -1062.642
where: short stacking energy: -461.625
Base-Backbone interact. energy: 0.512
local terms energy: -495.168143
where:
bonds (distance) C4'-P energy: -88.089
bonds (distance) P-C4' energy: -86.518
flat angles C4'-P-C4' energy: -95.390
flat angles P-C4'-P energy: -68.643
tors. eta vs tors. theta energy: -156.528
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: 5, replica: 9
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1412.717658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.717658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.793628 (E_RNA)
where:
Base-Base interactions energy: -963.919
where: short stacking energy: -430.773
Base-Backbone interact. energy: -1.219
local terms energy: -448.654935
where:
bonds (distance) C4'-P energy: -73.009
bonds (distance) P-C4' energy: -88.406
flat angles C4'-P-C4' energy: -102.001
flat angles P-C4'-P energy: -58.054
tors. eta vs tors. theta energy: -127.184
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: 6, replica: 4
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -1257.288427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.288427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.079081 (E_RNA)
where:
Base-Base interactions energy: -807.434
where: short stacking energy: -364.966
Base-Backbone interact. energy: -3.007
local terms energy: -447.639036
where:
bonds (distance) C4'-P energy: -91.655
bonds (distance) P-C4' energy: -78.685
flat angles C4'-P-C4' energy: -108.199
flat angles P-C4'-P energy: -71.146
tors. eta vs tors. theta energy: -97.953
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: 7, replica: 5
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -1236.934169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.934169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.995971 (E_RNA)
where:
Base-Base interactions energy: -807.638
where: short stacking energy: -347.355
Base-Backbone interact. energy: 1.203
local terms energy: -432.561272
where:
bonds (distance) C4'-P energy: -85.335
bonds (distance) P-C4' energy: -89.828
flat angles C4'-P-C4' energy: -104.315
flat angles P-C4'-P energy: -61.059
tors. eta vs tors. theta energy: -92.025
Dist. restrs. and SS energy: 2.062 (S_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: 390
Temperature: 1.250000
Total energy: -1237.609868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.609868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.629316 (E_RNA)
where:
Base-Base interactions energy: -812.163
where: short stacking energy: -374.111
Base-Backbone interact. energy: -1.461
local terms energy: -426.005155
where:
bonds (distance) C4'-P energy: -83.625
bonds (distance) P-C4' energy: -80.192
flat angles C4'-P-C4' energy: -86.663
flat angles P-C4'-P energy: -72.619
tors. eta vs tors. theta energy: -102.906
Dist. restrs. and SS energy: 2.019 (S_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: 390
Temperature: 1.300000
Total energy: -1114.169672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.169672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.515930 (E_RNA)
where:
Base-Base interactions energy: -737.708
where: short stacking energy: -325.553
Base-Backbone interact. energy: 0.108
local terms energy: -377.915459
where:
bonds (distance) C4'-P energy: -88.548
bonds (distance) P-C4' energy: -72.839
flat angles C4'-P-C4' energy: -77.077
flat angles P-C4'-P energy: -62.854
tors. eta vs tors. theta energy: -76.597
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: 6
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -1066.119234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.119234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.152505 (E_RNA)
where:
Base-Base interactions energy: -703.356
where: short stacking energy: -296.218
Base-Backbone interact. energy: 7.994
local terms energy: -371.791163
where:
bonds (distance) C4'-P energy: -81.544
bonds (distance) P-C4' energy: -80.445
flat angles C4'-P-C4' energy: -84.683
flat angles P-C4'-P energy: -50.058
tors. eta vs tors. theta energy: -75.062
Dist. restrs. and SS energy: 1.033 (S_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: 391
Temperature: 0.900000
Total energy: -1754.052929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.052929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.680140 (E_RNA)
where:
Base-Base interactions energy: -1206.119
where: short stacking energy: -505.246
Base-Backbone interact. energy: -3.862
local terms energy: -545.699100
where:
bonds (distance) C4'-P energy: -101.055
bonds (distance) P-C4' energy: -90.629
flat angles C4'-P-C4' energy: -109.675
flat angles P-C4'-P energy: -81.665
tors. eta vs tors. theta energy: -162.675
Dist. restrs. and SS energy: 1.627 (S_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: -1700.045203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.045203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.126731 (E_RNA)
where:
Base-Base interactions energy: -1185.110
where: short stacking energy: -524.250
Base-Backbone interact. energy: -0.494
local terms energy: -515.523647
where:
bonds (distance) C4'-P energy: -82.449
bonds (distance) P-C4' energy: -93.868
flat angles C4'-P-C4' energy: -112.138
flat angles P-C4'-P energy: -76.090
tors. eta vs tors. theta energy: -150.978
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: 3, replica: 8
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1683.544219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.544219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.572093 (E_RNA)
where:
Base-Base interactions energy: -1160.068
where: short stacking energy: -492.435
Base-Backbone interact. energy: -1.091
local terms energy: -523.413321
where:
bonds (distance) C4'-P energy: -94.365
bonds (distance) P-C4' energy: -86.961
flat angles C4'-P-C4' energy: -106.752
flat angles P-C4'-P energy: -79.759
tors. eta vs tors. theta energy: -155.577
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: 10
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1549.018745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.018745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.601361 (E_RNA)
where:
Base-Base interactions energy: -1044.433
where: short stacking energy: -449.231
Base-Backbone interact. energy: 1.035
local terms energy: -507.203484
where:
bonds (distance) C4'-P energy: -93.572
bonds (distance) P-C4' energy: -99.644
flat angles C4'-P-C4' energy: -103.331
flat angles P-C4'-P energy: -65.231
tors. eta vs tors. theta energy: -145.426
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: 9
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1418.189192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.189192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.147622 (E_RNA)
where:
Base-Base interactions energy: -953.894
where: short stacking energy: -423.680
Base-Backbone interact. energy: 0.532
local terms energy: -465.785809
where:
bonds (distance) C4'-P energy: -85.858
bonds (distance) P-C4' energy: -86.109
flat angles C4'-P-C4' energy: -99.718
flat angles P-C4'-P energy: -63.791
tors. eta vs tors. theta energy: -130.310
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: 6, replica: 5
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -1261.465937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.465937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.714815 (E_RNA)
where:
Base-Base interactions energy: -831.125
where: short stacking energy: -358.772
Base-Backbone interact. energy: 0.500
local terms energy: -432.090387
where:
bonds (distance) C4'-P energy: -92.558
bonds (distance) P-C4' energy: -92.026
flat angles C4'-P-C4' energy: -103.237
flat angles P-C4'-P energy: -57.234
tors. eta vs tors. theta energy: -87.036
Dist. restrs. and SS energy: 1.249 (S_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: 391
Temperature: 1.200000
Total energy: -1236.991378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.991378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.235041 (E_RNA)
where:
Base-Base interactions energy: -797.392
where: short stacking energy: -339.007
Base-Backbone interact. energy: -0.502
local terms energy: -440.341301
where:
bonds (distance) C4'-P energy: -88.822
bonds (distance) P-C4' energy: -82.749
flat angles C4'-P-C4' energy: -92.759
flat angles P-C4'-P energy: -73.008
tors. eta vs tors. theta energy: -103.003
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: 8, replica: 7
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -1202.226398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.226398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.046960 (E_RNA)
where:
Base-Base interactions energy: -814.022
where: short stacking energy: -333.222
Base-Backbone interact. energy: -1.266
local terms energy: -387.759313
where:
bonds (distance) C4'-P energy: -65.450
bonds (distance) P-C4' energy: -77.782
flat angles C4'-P-C4' energy: -88.807
flat angles P-C4'-P energy: -63.870
tors. eta vs tors. theta energy: -91.850
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: 9, replica: 1
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -1090.249435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.249435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.690665 (E_RNA)
where:
Base-Base interactions energy: -731.862
where: short stacking energy: -293.954
Base-Backbone interact. energy: -3.027
local terms energy: -356.801766
where:
bonds (distance) C4'-P energy: -70.118
bonds (distance) P-C4' energy: -78.983
flat angles C4'-P-C4' energy: -69.258
flat angles P-C4'-P energy: -58.541
tors. eta vs tors. theta energy: -79.902
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: 6
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -1045.612028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.612028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.965554 (E_RNA)
where:
Base-Base interactions energy: -698.007
where: short stacking energy: -279.020
Base-Backbone interact. energy: -2.082
local terms energy: -346.875863
where:
bonds (distance) C4'-P energy: -81.529
bonds (distance) P-C4' energy: -74.099
flat angles C4'-P-C4' energy: -74.323
flat angles P-C4'-P energy: -52.143
tors. eta vs tors. theta energy: -64.783
Dist. restrs. and SS energy: 1.354 (S_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: 392
Temperature: 0.900000
Total energy: -1750.756486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.756486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1751.112382 (E_RNA)
where:
Base-Base interactions energy: -1178.210
where: short stacking energy: -509.358
Base-Backbone interact. energy: -2.558
local terms energy: -570.344818
where:
bonds (distance) C4'-P energy: -99.479
bonds (distance) P-C4' energy: -101.618
flat angles C4'-P-C4' energy: -123.826
flat angles P-C4'-P energy: -77.819
tors. eta vs tors. theta energy: -167.603
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: 2, replica: 2
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1689.646202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.646202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.467125 (E_RNA)
where:
Base-Base interactions energy: -1146.511
where: short stacking energy: -492.216
Base-Backbone interact. energy: 2.071
local terms energy: -547.027195
where:
bonds (distance) C4'-P energy: -111.375
bonds (distance) P-C4' energy: -96.259
flat angles C4'-P-C4' energy: -110.890
flat angles P-C4'-P energy: -78.265
tors. eta vs tors. theta energy: -150.237
Dist. restrs. and SS energy: 1.821 (S_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: 392
Temperature: 1.000000
Total energy: -1592.036965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.036965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.386222 (E_RNA)
where:
Base-Base interactions energy: -1104.992
where: short stacking energy: -464.395
Base-Backbone interact. energy: -2.114
local terms energy: -487.280879
where:
bonds (distance) C4'-P energy: -93.139
bonds (distance) P-C4' energy: -82.594
flat angles C4'-P-C4' energy: -101.161
flat angles P-C4'-P energy: -69.031
tors. eta vs tors. theta energy: -141.356
Dist. restrs. and SS energy: 2.349 (S_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: 392
Temperature: 1.050000
Total energy: -1531.701372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.701372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.568516 (E_RNA)
where:
Base-Base interactions energy: -1054.987
where: short stacking energy: -459.401
Base-Backbone interact. energy: 2.579
local terms energy: -481.160471
where:
bonds (distance) C4'-P energy: -69.596
bonds (distance) P-C4' energy: -105.999
flat angles C4'-P-C4' energy: -98.803
flat angles P-C4'-P energy: -73.788
tors. eta vs tors. theta energy: -132.975
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: 5, replica: 9
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1414.417640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.417640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.326675 (E_RNA)
where:
Base-Base interactions energy: -950.249
where: short stacking energy: -404.455
Base-Backbone interact. energy: -0.521
local terms energy: -464.556633
where:
bonds (distance) C4'-P energy: -82.290
bonds (distance) P-C4' energy: -104.007
flat angles C4'-P-C4' energy: -104.567
flat angles P-C4'-P energy: -62.347
tors. eta vs tors. theta energy: -111.346
Dist. restrs. and SS energy: 0.909 (S_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: -1245.468314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.468314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.776150 (E_RNA)
where:
Base-Base interactions energy: -836.512
where: short stacking energy: -352.569
Base-Backbone interact. energy: -0.310
local terms energy: -409.954220
where:
bonds (distance) C4'-P energy: -83.694
bonds (distance) P-C4' energy: -82.648
flat angles C4'-P-C4' energy: -87.951
flat angles P-C4'-P energy: -54.911
tors. eta vs tors. theta energy: -100.749
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: 4
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -1229.898680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.898680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.125181 (E_RNA)
where:
Base-Base interactions energy: -820.263
where: short stacking energy: -340.157
Base-Backbone interact. energy: 1.555
local terms energy: -412.417821
where:
bonds (distance) C4'-P energy: -87.601
bonds (distance) P-C4' energy: -83.872
flat angles C4'-P-C4' energy: -83.436
flat angles P-C4'-P energy: -64.292
tors. eta vs tors. theta energy: -93.217
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: 8, replica: 7
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -1173.272889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.272889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.133868 (E_RNA)
where:
Base-Base interactions energy: -760.600
where: short stacking energy: -315.326
Base-Backbone interact. energy: -0.920
local terms energy: -413.612981
where:
bonds (distance) C4'-P energy: -97.900
bonds (distance) P-C4' energy: -88.917
flat angles C4'-P-C4' energy: -84.102
flat angles P-C4'-P energy: -54.490
tors. eta vs tors. theta energy: -88.204
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: 6
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -1091.565202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.565202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.981884 (E_RNA)
where:
Base-Base interactions energy: -739.651
where: short stacking energy: -317.176
Base-Backbone interact. energy: -1.182
local terms energy: -352.148410
where:
bonds (distance) C4'-P energy: -83.105
bonds (distance) P-C4' energy: -69.064
flat angles C4'-P-C4' energy: -79.324
flat angles P-C4'-P energy: -46.787
tors. eta vs tors. theta energy: -73.869
Dist. restrs. and SS energy: 1.417 (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: 392
Temperature: 1.350000
Total energy: -1075.569979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.569979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.589470 (E_RNA)
where:
Base-Base interactions energy: -694.771
where: short stacking energy: -296.558
Base-Backbone interact. energy: -1.278
local terms energy: -381.539746
where:
bonds (distance) C4'-P energy: -84.033
bonds (distance) P-C4' energy: -85.308
flat angles C4'-P-C4' energy: -78.057
flat angles P-C4'-P energy: -61.199
tors. eta vs tors. theta energy: -72.942
Dist. restrs. and SS energy: 2.019 (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: 3
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1742.450623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1742.450623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.007053 (E_RNA)
where:
Base-Base interactions energy: -1195.082
where: short stacking energy: -521.637
Base-Backbone interact. energy: -1.600
local terms energy: -546.324628
where:
bonds (distance) C4'-P energy: -94.675
bonds (distance) P-C4' energy: -99.406
flat angles C4'-P-C4' energy: -112.392
flat angles P-C4'-P energy: -67.408
tors. eta vs tors. theta energy: -172.443
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: 2, replica: 2
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1725.241327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1725.241327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1726.144502 (E_RNA)
where:
Base-Base interactions energy: -1199.078
where: short stacking energy: -510.194
Base-Backbone interact. energy: -0.597
local terms energy: -526.469352
where:
bonds (distance) C4'-P energy: -91.350
bonds (distance) P-C4' energy: -82.710
flat angles C4'-P-C4' energy: -116.770
flat angles P-C4'-P energy: -74.631
tors. eta vs tors. theta energy: -161.008
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: 3, replica: 8
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1557.890862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.890862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.125300 (E_RNA)
where:
Base-Base interactions energy: -1055.402
where: short stacking energy: -440.143
Base-Backbone interact. energy: -2.571
local terms energy: -502.152594
where:
bonds (distance) C4'-P energy: -96.109
bonds (distance) P-C4' energy: -99.273
flat angles C4'-P-C4' energy: -102.839
flat angles P-C4'-P energy: -75.042
tors. eta vs tors. theta energy: -128.890
Dist. restrs. and SS energy: 2.234 (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: 10
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1520.815440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.815440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.644432 (E_RNA)
where:
Base-Base interactions energy: -1039.436
where: short stacking energy: -447.574
Base-Backbone interact. energy: -1.396
local terms energy: -480.812876
where:
bonds (distance) C4'-P energy: -70.616
bonds (distance) P-C4' energy: -89.009
flat angles C4'-P-C4' energy: -103.621
flat angles P-C4'-P energy: -73.878
tors. eta vs tors. theta energy: -143.689
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: 5, replica: 9
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1427.605739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.605739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.168018 (E_RNA)
where:
Base-Base interactions energy: -958.085
where: short stacking energy: -408.384
Base-Backbone interact. energy: -3.477
local terms energy: -467.606703
where:
bonds (distance) C4'-P energy: -89.730
bonds (distance) P-C4' energy: -79.205
flat angles C4'-P-C4' energy: -107.655
flat angles P-C4'-P energy: -72.715
tors. eta vs tors. theta energy: -118.301
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: 6, replica: 4
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -1255.899392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.899392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.417648 (E_RNA)
where:
Base-Base interactions energy: -849.238
where: short stacking energy: -343.432
Base-Backbone interact. energy: -0.351
local terms energy: -406.828832
where:
bonds (distance) C4'-P energy: -81.714
bonds (distance) P-C4' energy: -95.545
flat angles C4'-P-C4' energy: -91.005
flat angles P-C4'-P energy: -52.516
tors. eta vs tors. theta energy: -86.049
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: 7, replica: 5
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -1216.862276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.862276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.728045 (E_RNA)
where:
Base-Base interactions energy: -806.123
where: short stacking energy: -346.992
Base-Backbone interact. energy: 0.011
local terms energy: -411.615339
where:
bonds (distance) C4'-P energy: -82.059
bonds (distance) P-C4' energy: -82.696
flat angles C4'-P-C4' energy: -96.434
flat angles P-C4'-P energy: -53.453
tors. eta vs tors. theta energy: -96.974
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: 8, replica: 7
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -1224.212879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.212879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.197844 (E_RNA)
where:
Base-Base interactions energy: -836.383
where: short stacking energy: -355.721
Base-Backbone interact. energy: -0.267
local terms energy: -388.547142
where:
bonds (distance) C4'-P energy: -72.653
bonds (distance) P-C4' energy: -86.143
flat angles C4'-P-C4' energy: -96.592
flat angles P-C4'-P energy: -37.738
tors. eta vs tors. theta energy: -95.421
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: 9, replica: 6
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -1097.451020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.451020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.481856 (E_RNA)
where:
Base-Base interactions energy: -727.528
where: short stacking energy: -312.647
Base-Backbone interact. energy: -0.441
local terms energy: -370.512815
where:
bonds (distance) C4'-P energy: -68.757
bonds (distance) P-C4' energy: -74.197
flat angles C4'-P-C4' energy: -85.879
flat angles P-C4'-P energy: -57.910
tors. eta vs tors. theta energy: -83.769
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: 10, replica: 1
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -1099.714554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.714554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.898736 (E_RNA)
where:
Base-Base interactions energy: -716.121
where: short stacking energy: -305.027
Base-Backbone interact. energy: -2.010
local terms energy: -382.767451
where:
bonds (distance) C4'-P energy: -82.068
bonds (distance) P-C4' energy: -73.137
flat angles C4'-P-C4' energy: -85.839
flat angles P-C4'-P energy: -62.732
tors. eta vs tors. theta energy: -78.991
Dist. restrs. and SS energy: 1.184 (S_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: 394
Temperature: 0.900000
Total energy: -1776.490236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1776.490236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1777.133378 (E_RNA)
where:
Base-Base interactions energy: -1224.173
where: short stacking energy: -518.638
Base-Backbone interact. energy: 0.157
local terms energy: -553.116895
where:
bonds (distance) C4'-P energy: -99.843
bonds (distance) P-C4' energy: -100.139
flat angles C4'-P-C4' energy: -113.508
flat angles P-C4'-P energy: -69.539
tors. eta vs tors. theta energy: -170.089
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: 2, replica: 2
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1694.235240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.235240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.472767 (E_RNA)
where:
Base-Base interactions energy: -1193.700
where: short stacking energy: -498.817
Base-Backbone interact. energy: -1.885
local terms energy: -499.887480
where:
bonds (distance) C4'-P energy: -78.320
bonds (distance) P-C4' energy: -85.468
flat angles C4'-P-C4' energy: -106.963
flat angles P-C4'-P energy: -79.314
tors. eta vs tors. theta energy: -149.822
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: 3, replica: 8
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1584.154252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.154252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.317427 (E_RNA)
where:
Base-Base interactions energy: -1075.860
where: short stacking energy: -476.817
Base-Backbone interact. energy: -1.433
local terms energy: -508.024527
where:
bonds (distance) C4'-P energy: -100.195
bonds (distance) P-C4' energy: -85.190
flat angles C4'-P-C4' energy: -114.930
flat angles P-C4'-P energy: -62.880
tors. eta vs tors. theta energy: -144.830
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: 4, replica: 10
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1518.387682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.387682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.140748 (E_RNA)
where:
Base-Base interactions energy: -1024.092
where: short stacking energy: -445.628
Base-Backbone interact. energy: -0.806
local terms energy: -495.242801
where:
bonds (distance) C4'-P energy: -92.430
bonds (distance) P-C4' energy: -95.981
flat angles C4'-P-C4' energy: -104.586
flat angles P-C4'-P energy: -59.260
tors. eta vs tors. theta energy: -142.986
Dist. restrs. and SS energy: 1.753 (S_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: 394
Temperature: 1.100000
Total energy: -1390.809494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.809494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.184343 (E_RNA)
where:
Base-Base interactions energy: -948.384
where: short stacking energy: -426.186
Base-Backbone interact. energy: 0.929
local terms energy: -443.729650
where:
bonds (distance) C4'-P energy: -75.884
bonds (distance) P-C4' energy: -84.028
flat angles C4'-P-C4' energy: -102.194
flat angles P-C4'-P energy: -63.160
tors. eta vs tors. theta energy: -118.464
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: 6, replica: 4
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1291.493776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.493776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.967288 (E_RNA)
where:
Base-Base interactions energy: -855.392
where: short stacking energy: -365.371
Base-Backbone interact. energy: -2.635
local terms energy: -434.939832
where:
bonds (distance) C4'-P energy: -88.600
bonds (distance) P-C4' energy: -92.046
flat angles C4'-P-C4' energy: -92.453
flat angles P-C4'-P energy: -68.343
tors. eta vs tors. theta energy: -93.497
Dist. restrs. and SS energy: 1.474 (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: 7
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -1233.237781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.237781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.285491 (E_RNA)
where:
Base-Base interactions energy: -811.269
where: short stacking energy: -342.279
Base-Backbone interact. energy: 2.902
local terms energy: -425.918664
where:
bonds (distance) C4'-P energy: -92.431
bonds (distance) P-C4' energy: -83.706
flat angles C4'-P-C4' energy: -93.594
flat angles P-C4'-P energy: -54.471
tors. eta vs tors. theta energy: -101.717
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: 8, replica: 5
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -1221.487500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.022555 (E_RNA)
where:
Base-Base interactions energy: -798.597
where: short stacking energy: -343.673
Base-Backbone interact. energy: -1.631
local terms energy: -422.793809
where:
bonds (distance) C4'-P energy: -90.163
bonds (distance) P-C4' energy: -71.612
flat angles C4'-P-C4' energy: -88.287
flat angles P-C4'-P energy: -64.065
tors. eta vs tors. theta energy: -108.666
Dist. restrs. and SS energy: 1.535 (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: 6
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -1095.248455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.248455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.646835 (E_RNA)
where:
Base-Base interactions energy: -730.945
where: short stacking energy: -319.428
Base-Backbone interact. energy: 1.710
local terms energy: -367.411314
where:
bonds (distance) C4'-P energy: -80.404
bonds (distance) P-C4' energy: -81.535
flat angles C4'-P-C4' energy: -77.161
flat angles P-C4'-P energy: -46.033
tors. eta vs tors. theta energy: -82.277
Dist. restrs. and SS energy: 1.398 (S_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: 394
Temperature: 1.350000
Total energy: -1058.292906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.292906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.253829 (E_RNA)
where:
Base-Base interactions energy: -677.493
where: short stacking energy: -290.893
Base-Backbone interact. energy: 0.368
local terms energy: -382.129345
where:
bonds (distance) C4'-P energy: -87.981
bonds (distance) P-C4' energy: -75.381
flat angles C4'-P-C4' energy: -92.434
flat angles P-C4'-P energy: -45.953
tors. eta vs tors. theta energy: -80.379
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: 1, replica: 3
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1743.158893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.158893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.878393 (E_RNA)
where:
Base-Base interactions energy: -1203.512
where: short stacking energy: -528.819
Base-Backbone interact. energy: -0.276
local terms energy: -540.090807
where:
bonds (distance) C4'-P energy: -86.421
bonds (distance) P-C4' energy: -95.447
flat angles C4'-P-C4' energy: -118.491
flat angles P-C4'-P energy: -74.622
tors. eta vs tors. theta energy: -165.109
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: 2
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1659.235765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.235765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.732557 (E_RNA)
where:
Base-Base interactions energy: -1146.253
where: short stacking energy: -484.688
Base-Backbone interact. energy: 5.223
local terms energy: -518.702240
where:
bonds (distance) C4'-P energy: -91.445
bonds (distance) P-C4' energy: -102.869
flat angles C4'-P-C4' energy: -106.142
flat angles P-C4'-P energy: -65.055
tors. eta vs tors. theta energy: -153.191
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: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1542.775597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.775597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.476870 (E_RNA)
where:
Base-Base interactions energy: -1043.223
where: short stacking energy: -462.759
Base-Backbone interact. energy: -2.628
local terms energy: -498.625677
where:
bonds (distance) C4'-P energy: -97.379
bonds (distance) P-C4' energy: -92.389
flat angles C4'-P-C4' energy: -104.531
flat angles P-C4'-P energy: -68.418
tors. eta vs tors. theta energy: -135.909
Dist. restrs. and SS energy: 1.701 (S_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: 395
Temperature: 1.050000
Total energy: -1525.498190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.498190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.206806 (E_RNA)
where:
Base-Base interactions energy: -1038.474
where: short stacking energy: -445.632
Base-Backbone interact. energy: 0.439
local terms energy: -489.171230
where:
bonds (distance) C4'-P energy: -84.767
bonds (distance) P-C4' energy: -93.116
flat angles C4'-P-C4' energy: -102.405
flat angles P-C4'-P energy: -73.055
tors. eta vs tors. theta energy: -135.829
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: 5, replica: 9
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1423.573023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.573023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.615925 (E_RNA)
where:
Base-Base interactions energy: -973.290
where: short stacking energy: -407.566
Base-Backbone interact. energy: -3.067
local terms energy: -449.258969
where:
bonds (distance) C4'-P energy: -88.056
bonds (distance) P-C4' energy: -90.894
flat angles C4'-P-C4' energy: -93.251
flat angles P-C4'-P energy: -55.832
tors. eta vs tors. theta energy: -121.227
Dist. restrs. and SS energy: 2.043 (S_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: 395
Temperature: 1.150000
Total energy: -1339.760719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.760719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.659364 (E_RNA)
where:
Base-Base interactions energy: -917.765
where: short stacking energy: -386.782
Base-Backbone interact. energy: -2.379
local terms energy: -420.514925
where:
bonds (distance) C4'-P energy: -80.188
bonds (distance) P-C4' energy: -89.772
flat angles C4'-P-C4' energy: -94.704
flat angles P-C4'-P energy: -61.191
tors. eta vs tors. theta energy: -94.660
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: 7
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -1213.888488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.888488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.023754 (E_RNA)
where:
Base-Base interactions energy: -807.832
where: short stacking energy: -351.883
Base-Backbone interact. energy: -0.720
local terms energy: -407.472072
where:
bonds (distance) C4'-P energy: -83.388
bonds (distance) P-C4' energy: -93.177
flat angles C4'-P-C4' energy: -91.108
flat angles P-C4'-P energy: -51.446
tors. eta vs tors. theta energy: -88.353
Dist. restrs. and SS energy: 2.135 (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: 5
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -1205.354768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.354768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.323290 (E_RNA)
where:
Base-Base interactions energy: -821.644
where: short stacking energy: -357.674
Base-Backbone interact. energy: -1.346
local terms energy: -383.333472
where:
bonds (distance) C4'-P energy: -55.506
bonds (distance) P-C4' energy: -81.236
flat angles C4'-P-C4' energy: -102.408
flat angles P-C4'-P energy: -47.508
tors. eta vs tors. theta energy: -96.675
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: 9, replica: 6
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -1119.907463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.907463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.865573 (E_RNA)
where:
Base-Base interactions energy: -752.015
where: short stacking energy: -312.961
Base-Backbone interact. energy: -0.522
local terms energy: -369.328342
where:
bonds (distance) C4'-P energy: -84.631
bonds (distance) P-C4' energy: -79.599
flat angles C4'-P-C4' energy: -90.504
flat angles P-C4'-P energy: -34.148
tors. eta vs tors. theta energy: -80.446
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: 10, replica: 1
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -1098.401573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.401573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.911453 (E_RNA)
where:
Base-Base interactions energy: -737.775
where: short stacking energy: -310.900
Base-Backbone interact. energy: 0.169
local terms energy: -362.305407
where:
bonds (distance) C4'-P energy: -77.236
bonds (distance) P-C4' energy: -80.426
flat angles C4'-P-C4' energy: -84.202
flat angles P-C4'-P energy: -50.165
tors. eta vs tors. theta energy: -70.276
Dist. restrs. and SS energy: 1.510 (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: 3
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1746.693967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.693967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.735737 (E_RNA)
where:
Base-Base interactions energy: -1194.579
where: short stacking energy: -521.920
Base-Backbone interact. energy: -1.653
local terms energy: -551.503395
where:
bonds (distance) C4'-P energy: -101.661
bonds (distance) P-C4' energy: -97.920
flat angles C4'-P-C4' energy: -100.970
flat angles P-C4'-P energy: -77.483
tors. eta vs tors. theta energy: -173.469
Dist. restrs. and SS energy: 1.042 (S_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: 396
Temperature: 0.950000
Total energy: -1663.645120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.645120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.912210 (E_RNA)
where:
Base-Base interactions energy: -1158.548
where: short stacking energy: -473.472
Base-Backbone interact. energy: 0.244
local terms energy: -505.607639
where:
bonds (distance) C4'-P energy: -88.048
bonds (distance) P-C4' energy: -88.427
flat angles C4'-P-C4' energy: -100.551
flat angles P-C4'-P energy: -73.445
tors. eta vs tors. theta energy: -155.136
Dist. restrs. and SS energy: 0.267 (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: 8
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1570.364915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.364915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.025771 (E_RNA)
where:
Base-Base interactions energy: -1066.955
where: short stacking energy: -465.522
Base-Backbone interact. energy: -1.804
local terms energy: -502.267652
where:
bonds (distance) C4'-P energy: -90.764
bonds (distance) P-C4' energy: -96.509
flat angles C4'-P-C4' energy: -103.812
flat angles P-C4'-P energy: -72.208
tors. eta vs tors. theta energy: -138.975
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: 10
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1549.421963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.421963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.012941 (E_RNA)
where:
Base-Base interactions energy: -1045.848
where: short stacking energy: -454.687
Base-Backbone interact. energy: -1.208
local terms energy: -502.957475
where:
bonds (distance) C4'-P energy: -88.331
bonds (distance) P-C4' energy: -88.349
flat angles C4'-P-C4' energy: -111.923
flat angles P-C4'-P energy: -79.507
tors. eta vs tors. theta energy: -134.847
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: 5, replica: 9
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1436.397316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.397316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.140969 (E_RNA)
where:
Base-Base interactions energy: -975.327
where: short stacking energy: -417.809
Base-Backbone interact. energy: 0.762
local terms energy: -462.576587
where:
bonds (distance) C4'-P energy: -76.533
bonds (distance) P-C4' energy: -96.108
flat angles C4'-P-C4' energy: -95.725
flat angles P-C4'-P energy: -59.465
tors. eta vs tors. theta energy: -134.745
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: 4
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -1298.485004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.485004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.395995 (E_RNA)
where:
Base-Base interactions energy: -877.684
where: short stacking energy: -352.194
Base-Backbone interact. energy: 1.232
local terms energy: -422.943777
where:
bonds (distance) C4'-P energy: -68.676
bonds (distance) P-C4' energy: -95.558
flat angles C4'-P-C4' energy: -105.245
flat angles P-C4'-P energy: -61.963
tors. eta vs tors. theta energy: -91.502
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: 7, replica: 7
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -1228.909828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.909828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.375994 (E_RNA)
where:
Base-Base interactions energy: -809.258
where: short stacking energy: -360.695
Base-Backbone interact. energy: -0.019
local terms energy: -421.098685
where:
bonds (distance) C4'-P energy: -82.215
bonds (distance) P-C4' energy: -82.534
flat angles C4'-P-C4' energy: -92.589
flat angles P-C4'-P energy: -56.831
tors. eta vs tors. theta energy: -106.930
Dist. restrs. and SS energy: 1.466 (S_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: 396
Temperature: 1.250000
Total energy: -1172.726486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.726486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.141907 (E_RNA)
where:
Base-Base interactions energy: -800.060
where: short stacking energy: -349.985
Base-Backbone interact. energy: 3.007
local terms energy: -377.089054
where:
bonds (distance) C4'-P energy: -64.357
bonds (distance) P-C4' energy: -60.088
flat angles C4'-P-C4' energy: -88.447
flat angles P-C4'-P energy: -55.096
tors. eta vs tors. theta energy: -109.101
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: 9, replica: 1
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -1147.111410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.111410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.360947 (E_RNA)
where:
Base-Base interactions energy: -768.323
where: short stacking energy: -317.312
Base-Backbone interact. energy: 0.934
local terms energy: -381.972237
where:
bonds (distance) C4'-P energy: -74.811
bonds (distance) P-C4' energy: -81.166
flat angles C4'-P-C4' energy: -85.046
flat angles P-C4'-P energy: -53.080
tors. eta vs tors. theta energy: -87.869
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: 10, replica: 6
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -1073.871974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.871974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.985210 (E_RNA)
where:
Base-Base interactions energy: -698.287
where: short stacking energy: -300.579
Base-Backbone interact. energy: -2.352
local terms energy: -375.346369
where:
bonds (distance) C4'-P energy: -78.485
bonds (distance) P-C4' energy: -80.525
flat angles C4'-P-C4' energy: -76.227
flat angles P-C4'-P energy: -55.787
tors. eta vs tors. theta energy: -84.322
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: 1, replica: 3
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1749.158864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.158864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1750.431769 (E_RNA)
where:
Base-Base interactions energy: -1227.952
where: short stacking energy: -550.879
Base-Backbone interact. energy: -1.483
local terms energy: -520.996644
where:
bonds (distance) C4'-P energy: -97.550
bonds (distance) P-C4' energy: -79.415
flat angles C4'-P-C4' energy: -113.594
flat angles P-C4'-P energy: -62.980
tors. eta vs tors. theta energy: -167.458
Dist. restrs. and SS energy: 1.273 (S_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: 397
Temperature: 0.950000
Total energy: -1719.389982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.389982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.312466 (E_RNA)
where:
Base-Base interactions energy: -1181.838
where: short stacking energy: -512.854
Base-Backbone interact. energy: -2.551
local terms energy: -535.923487
where:
bonds (distance) C4'-P energy: -100.065
bonds (distance) P-C4' energy: -77.378
flat angles C4'-P-C4' energy: -111.789
flat angles P-C4'-P energy: -83.175
tors. eta vs tors. theta energy: -163.517
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: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1540.111999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.111999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.041190 (E_RNA)
where:
Base-Base interactions energy: -1039.283
where: short stacking energy: -466.327
Base-Backbone interact. energy: -3.089
local terms energy: -498.668842
where:
bonds (distance) C4'-P energy: -90.939
bonds (distance) P-C4' energy: -80.982
flat angles C4'-P-C4' energy: -109.724
flat angles P-C4'-P energy: -77.467
tors. eta vs tors. theta energy: -139.556
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: 4, replica: 10
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1491.770688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.770688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.556188 (E_RNA)
where:
Base-Base interactions energy: -1006.372
where: short stacking energy: -442.941
Base-Backbone interact. energy: -0.423
local terms energy: -486.761031
where:
bonds (distance) C4'-P energy: -89.198
bonds (distance) P-C4' energy: -90.839
flat angles C4'-P-C4' energy: -112.260
flat angles P-C4'-P energy: -58.444
tors. eta vs tors. theta energy: -136.019
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: 5, replica: 9
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1432.202713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.202713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.056772 (E_RNA)
where:
Base-Base interactions energy: -968.522
where: short stacking energy: -410.850
Base-Backbone interact. energy: 0.339
local terms energy: -464.873877
where:
bonds (distance) C4'-P energy: -80.958
bonds (distance) P-C4' energy: -88.889
flat angles C4'-P-C4' energy: -98.330
flat angles P-C4'-P energy: -73.690
tors. eta vs tors. theta energy: -123.007
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: 6, replica: 4
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1320.072855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.072855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.935864 (E_RNA)
where:
Base-Base interactions energy: -881.047
where: short stacking energy: -365.663
Base-Backbone interact. energy: -1.545
local terms energy: -438.344614
where:
bonds (distance) C4'-P energy: -82.395
bonds (distance) P-C4' energy: -85.672
flat angles C4'-P-C4' energy: -98.816
flat angles P-C4'-P energy: -69.705
tors. eta vs tors. theta energy: -101.757
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: 7
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -1199.833268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.833268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.564843 (E_RNA)
where:
Base-Base interactions energy: -794.762
where: short stacking energy: -345.400
Base-Backbone interact. energy: -0.141
local terms energy: -405.661699
where:
bonds (distance) C4'-P energy: -86.135
bonds (distance) P-C4' energy: -79.105
flat angles C4'-P-C4' energy: -98.283
flat angles P-C4'-P energy: -41.421
tors. eta vs tors. theta energy: -100.718
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: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -1187.778788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.778788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.341239 (E_RNA)
where:
Base-Base interactions energy: -797.150
where: short stacking energy: -338.756
Base-Backbone interact. energy: 8.634
local terms energy: -400.825774
where:
bonds (distance) C4'-P energy: -80.288
bonds (distance) P-C4' energy: -89.723
flat angles C4'-P-C4' energy: -91.980
flat angles P-C4'-P energy: -51.706
tors. eta vs tors. theta energy: -87.129
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: 5
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -1183.788303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.788303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.653863 (E_RNA)
where:
Base-Base interactions energy: -809.277
where: short stacking energy: -343.541
Base-Backbone interact. energy: 0.884
local terms energy: -379.260275
where:
bonds (distance) C4'-P energy: -73.203
bonds (distance) P-C4' energy: -89.409
flat angles C4'-P-C4' energy: -84.164
flat angles P-C4'-P energy: -32.563
tors. eta vs tors. theta energy: -99.922
Dist. restrs. and SS energy: 3.866 (S_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: 397
Temperature: 1.350000
Total energy: -1063.060707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.060707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.220924 (E_RNA)
where:
Base-Base interactions energy: -692.827
where: short stacking energy: -300.791
Base-Backbone interact. energy: -1.129
local terms energy: -371.265024
where:
bonds (distance) C4'-P energy: -62.458
bonds (distance) P-C4' energy: -86.707
flat angles C4'-P-C4' energy: -84.295
flat angles P-C4'-P energy: -54.349
tors. eta vs tors. theta energy: -83.456
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: 1, replica: 3
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1747.896856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.896856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.654607 (E_RNA)
where:
Base-Base interactions energy: -1185.491
where: short stacking energy: -516.451
Base-Backbone interact. energy: -0.156
local terms energy: -563.008096
where:
bonds (distance) C4'-P energy: -96.098
bonds (distance) P-C4' energy: -107.791
flat angles C4'-P-C4' energy: -109.906
flat angles P-C4'-P energy: -83.737
tors. eta vs tors. theta energy: -165.476
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: 2
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1680.937516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.937516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.353298 (E_RNA)
where:
Base-Base interactions energy: -1157.818
where: short stacking energy: -495.099
Base-Backbone interact. energy: -0.701
local terms energy: -523.833773
where:
bonds (distance) C4'-P energy: -105.050
bonds (distance) P-C4' energy: -83.068
flat angles C4'-P-C4' energy: -110.672
flat angles P-C4'-P energy: -69.461
tors. eta vs tors. theta energy: -155.583
Dist. restrs. and SS energy: 1.416 (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: 10
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1525.276722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.276722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.196746 (E_RNA)
where:
Base-Base interactions energy: -1029.505
where: short stacking energy: -442.995
Base-Backbone interact. energy: -0.778
local terms energy: -496.914204
where:
bonds (distance) C4'-P energy: -81.953
bonds (distance) P-C4' energy: -97.129
flat angles C4'-P-C4' energy: -108.924
flat angles P-C4'-P energy: -75.068
tors. eta vs tors. theta energy: -133.840
Dist. restrs. and SS energy: 1.920 (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: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1530.358836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.358836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.590135 (E_RNA)
where:
Base-Base interactions energy: -1046.304
where: short stacking energy: -442.661
Base-Backbone interact. energy: -0.121
local terms energy: -485.164662
where:
bonds (distance) C4'-P energy: -92.353
bonds (distance) P-C4' energy: -91.621
flat angles C4'-P-C4' energy: -96.831
flat angles P-C4'-P energy: -70.545
tors. eta vs tors. theta energy: -133.815
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: 9
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1384.757806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.757806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.206650 (E_RNA)
where:
Base-Base interactions energy: -932.492
where: short stacking energy: -389.527
Base-Backbone interact. energy: -0.700
local terms energy: -453.015014
where:
bonds (distance) C4'-P energy: -71.836
bonds (distance) P-C4' energy: -102.892
flat angles C4'-P-C4' energy: -94.982
flat angles P-C4'-P energy: -67.724
tors. eta vs tors. theta energy: -115.582
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: 6, replica: 4
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -1341.569778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.569778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.882354 (E_RNA)
where:
Base-Base interactions energy: -886.350
where: short stacking energy: -385.311
Base-Backbone interact. energy: 6.871
local terms energy: -464.404053
where:
bonds (distance) C4'-P energy: -93.808
bonds (distance) P-C4' energy: -97.000
flat angles C4'-P-C4' energy: -97.753
flat angles P-C4'-P energy: -70.140
tors. eta vs tors. theta energy: -105.703
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: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -1231.451521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.451521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.856315 (E_RNA)
where:
Base-Base interactions energy: -831.739
where: short stacking energy: -357.404
Base-Backbone interact. energy: 0.312
local terms energy: -401.429328
where:
bonds (distance) C4'-P energy: -87.194
bonds (distance) P-C4' energy: -73.716
flat angles C4'-P-C4' energy: -82.589
flat angles P-C4'-P energy: -54.514
tors. eta vs tors. theta energy: -103.416
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: 8, replica: 7
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -1175.717319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.717319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.774773 (E_RNA)
where:
Base-Base interactions energy: -778.666
where: short stacking energy: -314.675
Base-Backbone interact. energy: -2.635
local terms energy: -395.474596
where:
bonds (distance) C4'-P energy: -81.317
bonds (distance) P-C4' energy: -85.277
flat angles C4'-P-C4' energy: -79.535
flat angles P-C4'-P energy: -68.702
tors. eta vs tors. theta energy: -80.644
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: 5
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -1150.568308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.568308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.002856 (E_RNA)
where:
Base-Base interactions energy: -774.854
where: short stacking energy: -319.718
Base-Backbone interact. energy: 3.612
local terms energy: -381.760487
where:
bonds (distance) C4'-P energy: -72.061
bonds (distance) P-C4' energy: -91.733
flat angles C4'-P-C4' energy: -89.019
flat angles P-C4'-P energy: -55.033
tors. eta vs tors. theta energy: -73.915
Dist. restrs. and SS energy: 2.435 (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: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -1014.313746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.313746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.455721 (E_RNA)
where:
Base-Base interactions energy: -648.506
where: short stacking energy: -275.881
Base-Backbone interact. energy: 0.259
local terms energy: -367.208446
where:
bonds (distance) C4'-P energy: -69.421
bonds (distance) P-C4' energy: -89.938
flat angles C4'-P-C4' energy: -85.249
flat angles P-C4'-P energy: -52.168
tors. eta vs tors. theta energy: -70.432
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: 3
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1721.181249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.181249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.106268 (E_RNA)
where:
Base-Base interactions energy: -1176.148
where: short stacking energy: -524.293
Base-Backbone interact. energy: -1.498
local terms energy: -544.459836
where:
bonds (distance) C4'-P energy: -86.945
bonds (distance) P-C4' energy: -104.851
flat angles C4'-P-C4' energy: -108.899
flat angles P-C4'-P energy: -74.642
tors. eta vs tors. theta energy: -169.123
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: 2, replica: 2
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1664.251634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.251634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.002900 (E_RNA)
where:
Base-Base interactions energy: -1130.617
where: short stacking energy: -475.648
Base-Backbone interact. energy: -1.122
local terms energy: -533.263856
where:
bonds (distance) C4'-P energy: -102.640
bonds (distance) P-C4' energy: -92.166
flat angles C4'-P-C4' energy: -114.547
flat angles P-C4'-P energy: -75.253
tors. eta vs tors. theta energy: -148.658
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: 3, replica: 10
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1552.964315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.964315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.882664 (E_RNA)
where:
Base-Base interactions energy: -1061.684
where: short stacking energy: -447.704
Base-Backbone interact. energy: -0.906
local terms energy: -491.292368
where:
bonds (distance) C4'-P energy: -91.575
bonds (distance) P-C4' energy: -99.330
flat angles C4'-P-C4' energy: -106.286
flat angles P-C4'-P energy: -61.192
tors. eta vs tors. theta energy: -132.909
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: 4, replica: 8
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1530.290853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.290853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.276323 (E_RNA)
where:
Base-Base interactions energy: -1025.687
where: short stacking energy: -438.571
Base-Backbone interact. energy: -2.415
local terms energy: -503.174028
where:
bonds (distance) C4'-P energy: -94.894
bonds (distance) P-C4' energy: -99.340
flat angles C4'-P-C4' energy: -109.578
flat angles P-C4'-P energy: -64.297
tors. eta vs tors. theta energy: -135.066
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: 5, replica: 9
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1391.178196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.178196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.037310 (E_RNA)
where:
Base-Base interactions energy: -937.046
where: short stacking energy: -410.473
Base-Backbone interact. energy: -1.176
local terms energy: -453.815495
where:
bonds (distance) C4'-P energy: -74.067
bonds (distance) P-C4' energy: -81.100
flat angles C4'-P-C4' energy: -113.399
flat angles P-C4'-P energy: -64.636
tors. eta vs tors. theta energy: -120.613
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: 4
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -1281.508475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.508475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.335051 (E_RNA)
where:
Base-Base interactions energy: -846.575
where: short stacking energy: -373.015
Base-Backbone interact. energy: -1.335
local terms energy: -434.425090
where:
bonds (distance) C4'-P energy: -80.658
bonds (distance) P-C4' energy: -93.000
flat angles C4'-P-C4' energy: -107.179
flat angles P-C4'-P energy: -54.431
tors. eta vs tors. theta energy: -99.157
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: 1
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -1209.897100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.897100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.887529 (E_RNA)
where:
Base-Base interactions energy: -810.543
where: short stacking energy: -358.972
Base-Backbone interact. energy: 2.679
local terms energy: -404.023814
where:
bonds (distance) C4'-P energy: -75.686
bonds (distance) P-C4' energy: -87.043
flat angles C4'-P-C4' energy: -94.110
flat angles P-C4'-P energy: -51.303
tors. eta vs tors. theta energy: -95.881
Dist. restrs. and SS energy: 1.990 (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: 399
Temperature: 1.250000
Total energy: -1198.294642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.294642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.449281 (E_RNA)
where:
Base-Base interactions energy: -770.680
where: short stacking energy: -321.878
Base-Backbone interact. energy: -2.609
local terms energy: -426.160455
where:
bonds (distance) C4'-P energy: -88.667
bonds (distance) P-C4' energy: -73.147
flat angles C4'-P-C4' energy: -101.240
flat angles P-C4'-P energy: -68.846
tors. eta vs tors. theta energy: -94.260
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: 9, replica: 5
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -1128.592198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.592198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.818139 (E_RNA)
where:
Base-Base interactions energy: -746.956
where: short stacking energy: -300.514
Base-Backbone interact. energy: -3.780
local terms energy: -379.082157
where:
bonds (distance) C4'-P energy: -78.907
bonds (distance) P-C4' energy: -79.808
flat angles C4'-P-C4' energy: -81.317
flat angles P-C4'-P energy: -56.890
tors. eta vs tors. theta energy: -82.160
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: 10, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -990.221950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.221950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.467917 (E_RNA)
where:
Base-Base interactions energy: -643.898
where: short stacking energy: -265.855
Base-Backbone interact. energy: -2.343
local terms energy: -345.226871
where:
bonds (distance) C4'-P energy: -72.154
bonds (distance) P-C4' energy: -71.946
flat angles C4'-P-C4' energy: -86.282
flat angles P-C4'-P energy: -54.786
tors. eta vs tors. theta energy: -60.060
Dist. restrs. and SS energy: 1.246 (S_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: 400
Temperature: 0.900000
Total energy: -1712.501598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.501598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.567078 (E_RNA)
where:
Base-Base interactions energy: -1174.324
where: short stacking energy: -514.203
Base-Backbone interact. energy: -2.289
local terms energy: -536.953121
where:
bonds (distance) C4'-P energy: -103.111
bonds (distance) P-C4' energy: -91.871
flat angles C4'-P-C4' energy: -105.233
flat angles P-C4'-P energy: -76.125
tors. eta vs tors. theta energy: -160.613
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: 2, replica: 2
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1641.670299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.670299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.487443 (E_RNA)
where:
Base-Base interactions energy: -1126.195
where: short stacking energy: -486.668
Base-Backbone interact. energy: 0.137
local terms energy: -517.429452
where:
bonds (distance) C4'-P energy: -96.739
bonds (distance) P-C4' energy: -89.099
flat angles C4'-P-C4' energy: -112.683
flat angles P-C4'-P energy: -68.349
tors. eta vs tors. theta energy: -150.560
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: 3, replica: 8
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1548.679703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.679703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.727148 (E_RNA)
where:
Base-Base interactions energy: -1044.435
where: short stacking energy: -435.642
Base-Backbone interact. energy: -0.312
local terms energy: -504.980223
where:
bonds (distance) C4'-P energy: -90.403
bonds (distance) P-C4' energy: -95.379
flat angles C4'-P-C4' energy: -112.372
flat angles P-C4'-P energy: -78.157
tors. eta vs tors. theta energy: -128.669
Dist. restrs. and SS energy: 1.047 (S_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: 400
Temperature: 1.050000
Total energy: -1507.010680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.010680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.309644 (E_RNA)
where:
Base-Base interactions energy: -1000.584
where: short stacking energy: -438.241
Base-Backbone interact. energy: -2.834
local terms energy: -504.892389
where:
bonds (distance) C4'-P energy: -95.280
bonds (distance) P-C4' energy: -92.663
flat angles C4'-P-C4' energy: -111.020
flat angles P-C4'-P energy: -70.252
tors. eta vs tors. theta energy: -135.677
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: 5, replica: 9
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1417.411769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.411769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.177654 (E_RNA)
where:
Base-Base interactions energy: -953.678
where: short stacking energy: -411.030
Base-Backbone interact. energy: 0.441
local terms energy: -464.940577
where:
bonds (distance) C4'-P energy: -86.161
bonds (distance) P-C4' energy: -84.631
flat angles C4'-P-C4' energy: -101.417
flat angles P-C4'-P energy: -71.214
tors. eta vs tors. theta energy: -121.518
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: 4
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -1300.012157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.012157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.681468 (E_RNA)
where:
Base-Base interactions energy: -861.335
where: short stacking energy: -361.394
Base-Backbone interact. energy: -1.253
local terms energy: -439.093147
where:
bonds (distance) C4'-P energy: -76.977
bonds (distance) P-C4' energy: -93.398
flat angles C4'-P-C4' energy: -104.099
flat angles P-C4'-P energy: -59.996
tors. eta vs tors. theta energy: -104.623
Dist. restrs. and SS energy: 1.669 (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: 400
Temperature: 1.200000
Total energy: -1223.136684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.136684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.135857 (E_RNA)
where:
Base-Base interactions energy: -814.416
where: short stacking energy: -341.782
Base-Backbone interact. energy: -0.953
local terms energy: -409.766722
where:
bonds (distance) C4'-P energy: -79.516
bonds (distance) P-C4' energy: -73.834
flat angles C4'-P-C4' energy: -92.567
flat angles P-C4'-P energy: -61.336
tors. eta vs tors. theta energy: -102.513
Dist. restrs. and SS energy: 1.999 (S_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: 400
Temperature: 1.250000
Total energy: -1172.452930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.452930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.661579 (E_RNA)
where:
Base-Base interactions energy: -781.798
where: short stacking energy: -327.325
Base-Backbone interact. energy: -0.396
local terms energy: -391.467965
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -73.945
flat angles C4'-P-C4' energy: -90.107
flat angles P-C4'-P energy: -60.979
tors. eta vs tors. theta energy: -100.905
Dist. restrs. and SS energy: 1.209 (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: 5
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -1158.266475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.266475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.751519 (E_RNA)
where:
Base-Base interactions energy: -775.598
where: short stacking energy: -335.988
Base-Backbone interact. energy: 4.532
local terms energy: -388.685822
where:
bonds (distance) C4'-P energy: -78.119
bonds (distance) P-C4' energy: -74.569
flat angles C4'-P-C4' energy: -80.979
flat angles P-C4'-P energy: -60.773
tors. eta vs tors. theta energy: -94.247
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: 10, replica: 6
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -988.211373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.211373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.673125 (E_RNA)
where:
Base-Base interactions energy: -654.920
where: short stacking energy: -273.627
Base-Backbone interact. energy: 1.216
local terms energy: -336.969496
where:
bonds (distance) C4'-P energy: -71.664
bonds (distance) P-C4' energy: -72.108
flat angles C4'-P-C4' energy: -73.871
flat angles P-C4'-P energy: -55.075
tors. eta vs tors. theta energy: -64.251
Dist. restrs. and SS energy: 2.462 (S_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: 401
Temperature: 0.900000
Total energy: -1747.055367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.055367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.843266 (E_RNA)
where:
Base-Base interactions energy: -1210.428
where: short stacking energy: -522.720
Base-Backbone interact. energy: -0.199
local terms energy: -537.216281
where:
bonds (distance) C4'-P energy: -97.727
bonds (distance) P-C4' energy: -100.278
flat angles C4'-P-C4' energy: -106.512
flat angles P-C4'-P energy: -63.308
tors. eta vs tors. theta energy: -169.393
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: 2
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1670.729528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.729528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.417727 (E_RNA)
where:
Base-Base interactions energy: -1141.915
where: short stacking energy: -482.761
Base-Backbone interact. energy: -1.310
local terms energy: -528.192453
where:
bonds (distance) C4'-P energy: -84.280
bonds (distance) P-C4' energy: -98.275
flat angles C4'-P-C4' energy: -114.604
flat angles P-C4'-P energy: -80.568
tors. eta vs tors. theta energy: -150.465
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: 3, replica: 8
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1564.609434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.609434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.554957 (E_RNA)
where:
Base-Base interactions energy: -1073.568
where: short stacking energy: -461.795
Base-Backbone interact. energy: -1.380
local terms energy: -491.607063
where:
bonds (distance) C4'-P energy: -94.397
bonds (distance) P-C4' energy: -99.438
flat angles C4'-P-C4' energy: -96.120
flat angles P-C4'-P energy: -66.140
tors. eta vs tors. theta energy: -135.511
Dist. restrs. and SS energy: 1.946 (S_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: 401
Temperature: 1.050000
Total energy: -1550.085728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.085728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.247933 (E_RNA)
where:
Base-Base interactions energy: -1052.818
where: short stacking energy: -478.064
Base-Backbone interact. energy: -1.924
local terms energy: -496.506070
where:
bonds (distance) C4'-P energy: -78.778
bonds (distance) P-C4' energy: -88.444
flat angles C4'-P-C4' energy: -107.670
flat angles P-C4'-P energy: -74.845
tors. eta vs tors. theta energy: -146.769
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: 9
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1405.494188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.494188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.672190 (E_RNA)
where:
Base-Base interactions energy: -937.822
where: short stacking energy: -418.613
Base-Backbone interact. energy: -2.354
local terms energy: -466.496765
where:
bonds (distance) C4'-P energy: -85.981
bonds (distance) P-C4' energy: -78.850
flat angles C4'-P-C4' energy: -99.107
flat angles P-C4'-P energy: -74.411
tors. eta vs tors. theta energy: -128.147
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: 4
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1321.148906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.148906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.203145 (E_RNA)
where:
Base-Base interactions energy: -870.586
where: short stacking energy: -398.721
Base-Backbone interact. energy: 0.556
local terms energy: -452.173030
where:
bonds (distance) C4'-P energy: -87.789
bonds (distance) P-C4' energy: -95.626
flat angles C4'-P-C4' energy: -94.635
flat angles P-C4'-P energy: -71.285
tors. eta vs tors. theta energy: -102.838
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: 7
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -1229.475793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.475793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.544936 (E_RNA)
where:
Base-Base interactions energy: -829.548
where: short stacking energy: -365.432
Base-Backbone interact. energy: -3.805
local terms energy: -398.191400
where:
bonds (distance) C4'-P energy: -81.308
bonds (distance) P-C4' energy: -82.332
flat angles C4'-P-C4' energy: -88.219
flat angles P-C4'-P energy: -63.490
tors. eta vs tors. theta energy: -82.843
Dist. restrs. and SS energy: 2.069 (S_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: 401
Temperature: 1.250000
Total energy: -1169.962815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.962815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.620629 (E_RNA)
where:
Base-Base interactions energy: -773.163
where: short stacking energy: -320.192
Base-Backbone interact. energy: -0.895
local terms energy: -397.563445
where:
bonds (distance) C4'-P energy: -81.844
bonds (distance) P-C4' energy: -78.558
flat angles C4'-P-C4' energy: -85.938
flat angles P-C4'-P energy: -53.522
tors. eta vs tors. theta energy: -97.702
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -1177.323419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.323419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.196204 (E_RNA)
where:
Base-Base interactions energy: -807.108
where: short stacking energy: -340.759
Base-Backbone interact. energy: 0.695
local terms energy: -371.783366
where:
bonds (distance) C4'-P energy: -63.035
bonds (distance) P-C4' energy: -86.534
flat angles C4'-P-C4' energy: -74.331
flat angles P-C4'-P energy: -57.375
tors. eta vs tors. theta energy: -90.508
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: 10, replica: 6
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -1031.308625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.308625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.696593 (E_RNA)
where:
Base-Base interactions energy: -687.053
where: short stacking energy: -310.725
Base-Backbone interact. energy: -1.600
local terms energy: -345.043316
where:
bonds (distance) C4'-P energy: -67.425
bonds (distance) P-C4' energy: -63.686
flat angles C4'-P-C4' energy: -71.519
flat angles P-C4'-P energy: -53.257
tors. eta vs tors. theta energy: -89.157
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: 3
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1743.076666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.076666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.820122 (E_RNA)
where:
Base-Base interactions energy: -1186.267
where: short stacking energy: -507.690
Base-Backbone interact. energy: -0.600
local terms energy: -556.953096
where:
bonds (distance) C4'-P energy: -93.461
bonds (distance) P-C4' energy: -98.200
flat angles C4'-P-C4' energy: -112.665
flat angles P-C4'-P energy: -84.188
tors. eta vs tors. theta energy: -168.440
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: 2, replica: 2
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1666.330629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.330629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.398659 (E_RNA)
where:
Base-Base interactions energy: -1130.469
where: short stacking energy: -461.897
Base-Backbone interact. energy: -0.684
local terms energy: -537.245622
where:
bonds (distance) C4'-P energy: -102.912
bonds (distance) P-C4' energy: -98.820
flat angles C4'-P-C4' energy: -112.390
flat angles P-C4'-P energy: -72.757
tors. eta vs tors. theta energy: -150.367
Dist. restrs. and SS energy: 2.068 (S_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: 402
Temperature: 1.000000
Total energy: -1618.014870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.014870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.891947 (E_RNA)
where:
Base-Base interactions energy: -1089.809
where: short stacking energy: -473.582
Base-Backbone interact. energy: -2.286
local terms energy: -527.797387
where:
bonds (distance) C4'-P energy: -94.748
bonds (distance) P-C4' energy: -97.037
flat angles C4'-P-C4' energy: -113.547
flat angles P-C4'-P energy: -69.136
tors. eta vs tors. theta energy: -153.330
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: 4, replica: 10
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1507.597095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.597095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.848751 (E_RNA)
where:
Base-Base interactions energy: -1021.757
where: short stacking energy: -433.072
Base-Backbone interact. energy: -2.219
local terms energy: -484.872488
where:
bonds (distance) C4'-P energy: -96.534
bonds (distance) P-C4' energy: -91.000
flat angles C4'-P-C4' energy: -100.059
flat angles P-C4'-P energy: -67.451
tors. eta vs tors. theta energy: -129.828
Dist. restrs. and SS energy: 1.252 (S_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: 402
Temperature: 1.100000
Total energy: -1392.054020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.054020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.474068 (E_RNA)
where:
Base-Base interactions energy: -934.737
where: short stacking energy: -376.680
Base-Backbone interact. energy: -2.190
local terms energy: -457.547185
where:
bonds (distance) C4'-P energy: -89.444
bonds (distance) P-C4' energy: -88.891
flat angles C4'-P-C4' energy: -91.360
flat angles P-C4'-P energy: -68.320
tors. eta vs tors. theta energy: -119.533
Dist. restrs. and SS energy: 2.420 (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: 4
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -1311.524827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.524827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.645587 (E_RNA)
where:
Base-Base interactions energy: -859.631
where: short stacking energy: -369.358
Base-Backbone interact. energy: -1.189
local terms energy: -451.825761
where:
bonds (distance) C4'-P energy: -93.415
bonds (distance) P-C4' energy: -81.186
flat angles C4'-P-C4' energy: -94.011
flat angles P-C4'-P energy: -74.193
tors. eta vs tors. theta energy: -109.021
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: 7, replica: 7
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -1259.375108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.375108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.051802 (E_RNA)
where:
Base-Base interactions energy: -833.961
where: short stacking energy: -371.312
Base-Backbone interact. energy: -1.067
local terms energy: -425.023415
where:
bonds (distance) C4'-P energy: -81.488
bonds (distance) P-C4' energy: -72.891
flat angles C4'-P-C4' energy: -92.314
flat angles P-C4'-P energy: -71.224
tors. eta vs tors. theta energy: -107.107
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: 8, replica: 1
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -1173.999783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.999783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.387442 (E_RNA)
where:
Base-Base interactions energy: -780.290
where: short stacking energy: -339.090
Base-Backbone interact. energy: -1.501
local terms energy: -393.596369
where:
bonds (distance) C4'-P energy: -79.028
bonds (distance) P-C4' energy: -84.698
flat angles C4'-P-C4' energy: -95.397
flat angles P-C4'-P energy: -52.988
tors. eta vs tors. theta energy: -81.485
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: 9, replica: 5
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -1164.449714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.449714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.869823 (E_RNA)
where:
Base-Base interactions energy: -787.617
where: short stacking energy: -313.011
Base-Backbone interact. energy: 6.578
local terms energy: -384.831252
where:
bonds (distance) C4'-P energy: -64.339
bonds (distance) P-C4' energy: -82.367
flat angles C4'-P-C4' energy: -86.928
flat angles P-C4'-P energy: -60.717
tors. eta vs tors. theta energy: -90.480
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: 10, replica: 6
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -1080.696556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.696556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.477639 (E_RNA)
where:
Base-Base interactions energy: -718.129
where: short stacking energy: -309.978
Base-Backbone interact. energy: -2.616
local terms energy: -360.732260
where:
bonds (distance) C4'-P energy: -71.872
bonds (distance) P-C4' energy: -66.097
flat angles C4'-P-C4' energy: -84.381
flat angles P-C4'-P energy: -55.710
tors. eta vs tors. theta energy: -82.673
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: 1, replica: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1761.073506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.073506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.354166 (E_RNA)
where:
Base-Base interactions energy: -1206.187
where: short stacking energy: -534.595
Base-Backbone interact. energy: -2.777
local terms energy: -552.390284
where:
bonds (distance) C4'-P energy: -92.300
bonds (distance) P-C4' energy: -93.185
flat angles C4'-P-C4' energy: -106.386
flat angles P-C4'-P energy: -81.147
tors. eta vs tors. theta energy: -179.372
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: 8
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1639.498753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.498753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.343911 (E_RNA)
where:
Base-Base interactions energy: -1116.515
where: short stacking energy: -484.201
Base-Backbone interact. energy: 0.653
local terms energy: -525.481773
where:
bonds (distance) C4'-P energy: -91.711
bonds (distance) P-C4' energy: -99.503
flat angles C4'-P-C4' energy: -110.528
flat angles P-C4'-P energy: -76.782
tors. eta vs tors. theta energy: -146.958
Dist. restrs. and SS energy: 1.845 (S_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: 403
Temperature: 1.000000
Total energy: -1619.694245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.694245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.912818 (E_RNA)
where:
Base-Base interactions energy: -1124.901
where: short stacking energy: -473.039
Base-Backbone interact. energy: -1.830
local terms energy: -494.181830
where:
bonds (distance) C4'-P energy: -88.181
bonds (distance) P-C4' energy: -83.057
flat angles C4'-P-C4' energy: -107.229
flat angles P-C4'-P energy: -69.923
tors. eta vs tors. theta energy: -145.792
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: 4, replica: 10
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1505.660862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.660862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.307762 (E_RNA)
where:
Base-Base interactions energy: -1009.508
where: short stacking energy: -421.147
Base-Backbone interact. energy: -1.183
local terms energy: -496.616904
where:
bonds (distance) C4'-P energy: -85.858
bonds (distance) P-C4' energy: -97.976
flat angles C4'-P-C4' energy: -109.177
flat angles P-C4'-P energy: -73.220
tors. eta vs tors. theta energy: -130.386
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: 5, replica: 9
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1395.680749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.680749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.717297 (E_RNA)
where:
Base-Base interactions energy: -921.641
where: short stacking energy: -399.503
Base-Backbone interact. energy: -2.028
local terms energy: -473.048409
where:
bonds (distance) C4'-P energy: -84.276
bonds (distance) P-C4' energy: -97.199
flat angles C4'-P-C4' energy: -99.280
flat angles P-C4'-P energy: -70.593
tors. eta vs tors. theta energy: -121.700
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: 6, replica: 4
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -1295.357546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.357546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.714077 (E_RNA)
where:
Base-Base interactions energy: -876.346
where: short stacking energy: -386.227
Base-Backbone interact. energy: -1.966
local terms energy: -418.402519
where:
bonds (distance) C4'-P energy: -79.622
bonds (distance) P-C4' energy: -81.813
flat angles C4'-P-C4' energy: -93.609
flat angles P-C4'-P energy: -48.544
tors. eta vs tors. theta energy: -114.814
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: 7, replica: 7
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -1212.493929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.493929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.776947 (E_RNA)
where:
Base-Base interactions energy: -813.188
where: short stacking energy: -346.618
Base-Backbone interact. energy: -1.748
local terms energy: -398.840109
where:
bonds (distance) C4'-P energy: -72.145
bonds (distance) P-C4' energy: -93.243
flat angles C4'-P-C4' energy: -86.584
flat angles P-C4'-P energy: -58.927
tors. eta vs tors. theta energy: -87.941
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: 8, replica: 1
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -1169.461446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.461446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.728064 (E_RNA)
where:
Base-Base interactions energy: -778.040
where: short stacking energy: -319.685
Base-Backbone interact. energy: -2.402
local terms energy: -390.286551
where:
bonds (distance) C4'-P energy: -66.048
bonds (distance) P-C4' energy: -85.023
flat angles C4'-P-C4' energy: -91.171
flat angles P-C4'-P energy: -56.535
tors. eta vs tors. theta energy: -91.510
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -1155.859311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.859311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.739343 (E_RNA)
where:
Base-Base interactions energy: -756.105
where: short stacking energy: -325.229
Base-Backbone interact. energy: -1.346
local terms energy: -399.288279
where:
bonds (distance) C4'-P energy: -93.073
bonds (distance) P-C4' energy: -88.500
flat angles C4'-P-C4' energy: -84.843
flat angles P-C4'-P energy: -49.940
tors. eta vs tors. theta energy: -82.933
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: 10, replica: 6
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -1076.699857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.699857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.200672 (E_RNA)
where:
Base-Base interactions energy: -715.428
where: short stacking energy: -298.268
Base-Backbone interact. energy: -1.186
local terms energy: -361.587225
where:
bonds (distance) C4'-P energy: -72.009
bonds (distance) P-C4' energy: -97.592
flat angles C4'-P-C4' energy: -82.862
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -83.310
Dist. restrs. and SS energy: 1.501 (S_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: 404
Temperature: 0.900000
Total energy: -1733.524937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1733.524937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.642175 (E_RNA)
where:
Base-Base interactions energy: -1190.568
where: short stacking energy: -531.132
Base-Backbone interact. energy: -1.602
local terms energy: -542.471810
where:
bonds (distance) C4'-P energy: -95.384
bonds (distance) P-C4' energy: -92.478
flat angles C4'-P-C4' energy: -113.565
flat angles P-C4'-P energy: -74.128
tors. eta vs tors. theta energy: -166.917
Dist. restrs. and SS energy: 1.117 (S_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: 404
Temperature: 0.950000
Total energy: -1632.760752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.760752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.013014 (E_RNA)
where:
Base-Base interactions energy: -1118.790
where: short stacking energy: -480.825
Base-Backbone interact. energy: -1.196
local terms energy: -514.027175
where:
bonds (distance) C4'-P energy: -102.858
bonds (distance) P-C4' energy: -98.598
flat angles C4'-P-C4' energy: -108.323
flat angles P-C4'-P energy: -60.449
tors. eta vs tors. theta energy: -143.800
Dist. restrs. and SS energy: 1.252 (S_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: 404
Temperature: 1.000000
Total energy: -1590.339598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.339598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.889766 (E_RNA)
where:
Base-Base interactions energy: -1098.854
where: short stacking energy: -472.126
Base-Backbone interact. energy: -0.832
local terms energy: -491.204388
where:
bonds (distance) C4'-P energy: -87.686
bonds (distance) P-C4' energy: -90.385
flat angles C4'-P-C4' energy: -101.930
flat angles P-C4'-P energy: -71.316
tors. eta vs tors. theta energy: -139.888
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: 10
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1532.888571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.888571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.998525 (E_RNA)
where:
Base-Base interactions energy: -1061.880
where: short stacking energy: -444.327
Base-Backbone interact. energy: -2.742
local terms energy: -470.376638
where:
bonds (distance) C4'-P energy: -90.499
bonds (distance) P-C4' energy: -64.311
flat angles C4'-P-C4' energy: -117.423
flat angles P-C4'-P energy: -62.911
tors. eta vs tors. theta energy: -135.232
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: 5, replica: 9
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1449.172923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.172923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.309030 (E_RNA)
where:
Base-Base interactions energy: -996.910
where: short stacking energy: -427.880
Base-Backbone interact. energy: -0.630
local terms energy: -452.769407
where:
bonds (distance) C4'-P energy: -77.085
bonds (distance) P-C4' energy: -88.034
flat angles C4'-P-C4' energy: -99.955
flat angles P-C4'-P energy: -62.158
tors. eta vs tors. theta energy: -125.537
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: 6, replica: 4
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1298.856125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.856125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.371282 (E_RNA)
where:
Base-Base interactions energy: -860.734
where: short stacking energy: -372.890
Base-Backbone interact. energy: -0.902
local terms energy: -438.735450
where:
bonds (distance) C4'-P energy: -79.215
bonds (distance) P-C4' energy: -79.798
flat angles C4'-P-C4' energy: -101.663
flat angles P-C4'-P energy: -68.800
tors. eta vs tors. theta energy: -109.259
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: 1
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -1216.063004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.063004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.378315 (E_RNA)
where:
Base-Base interactions energy: -804.232
where: short stacking energy: -339.901
Base-Backbone interact. energy: -0.199
local terms energy: -412.946502
where:
bonds (distance) C4'-P energy: -67.257
bonds (distance) P-C4' energy: -88.025
flat angles C4'-P-C4' energy: -86.041
flat angles P-C4'-P energy: -65.093
tors. eta vs tors. theta energy: -106.530
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: 8, replica: 7
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -1210.528117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.528117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.503873 (E_RNA)
where:
Base-Base interactions energy: -821.661
where: short stacking energy: -352.506
Base-Backbone interact. energy: -1.775
local terms energy: -388.067756
where:
bonds (distance) C4'-P energy: -70.318
bonds (distance) P-C4' energy: -71.828
flat angles C4'-P-C4' energy: -76.983
flat angles P-C4'-P energy: -72.622
tors. eta vs tors. theta energy: -96.316
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: 9, replica: 5
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -1155.801417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.801417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.238234 (E_RNA)
where:
Base-Base interactions energy: -762.856
where: short stacking energy: -328.993
Base-Backbone interact. energy: 1.896
local terms energy: -396.278744
where:
bonds (distance) C4'-P energy: -76.245
bonds (distance) P-C4' energy: -81.198
flat angles C4'-P-C4' energy: -86.787
flat angles P-C4'-P energy: -61.970
tors. eta vs tors. theta energy: -90.079
Dist. restrs. and SS energy: 1.437 (S_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: 404
Temperature: 1.350000
Total energy: -1083.653567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.653567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.798846 (E_RNA)
where:
Base-Base interactions energy: -706.996
where: short stacking energy: -314.240
Base-Backbone interact. energy: -0.955
local terms energy: -377.848321
where:
bonds (distance) C4'-P energy: -62.958
bonds (distance) P-C4' energy: -88.728
flat angles C4'-P-C4' energy: -82.331
flat angles P-C4'-P energy: -60.757
tors. eta vs tors. theta energy: -83.074
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: 1, replica: 3
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1731.427935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1731.427935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.069393 (E_RNA)
where:
Base-Base interactions energy: -1192.331
where: short stacking energy: -525.143
Base-Backbone interact. energy: -1.445
local terms energy: -539.292989
where:
bonds (distance) C4'-P energy: -99.688
bonds (distance) P-C4' energy: -98.795
flat angles C4'-P-C4' energy: -108.156
flat angles P-C4'-P energy: -68.405
tors. eta vs tors. theta energy: -164.249
Dist. restrs. and SS energy: 1.641 (S_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: 405
Temperature: 0.950000
Total energy: -1645.898146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.898146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.606679 (E_RNA)
where:
Base-Base interactions energy: -1131.577
where: short stacking energy: -495.976
Base-Backbone interact. energy: -0.875
local terms energy: -514.154918
where:
bonds (distance) C4'-P energy: -83.128
bonds (distance) P-C4' energy: -86.742
flat angles C4'-P-C4' energy: -110.448
flat angles P-C4'-P energy: -75.064
tors. eta vs tors. theta energy: -158.773
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: 3, replica: 2
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1607.873385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.873385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.648679 (E_RNA)
where:
Base-Base interactions energy: -1087.527
where: short stacking energy: -466.761
Base-Backbone interact. energy: -1.804
local terms energy: -521.317789
where:
bonds (distance) C4'-P energy: -93.026
bonds (distance) P-C4' energy: -88.039
flat angles C4'-P-C4' energy: -110.672
flat angles P-C4'-P energy: -81.384
tors. eta vs tors. theta energy: -148.198
Dist. restrs. and SS energy: 2.775 (S_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: 405
Temperature: 1.050000
Total energy: -1518.413220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.413220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.724554 (E_RNA)
where:
Base-Base interactions energy: -1064.606
where: short stacking energy: -455.443
Base-Backbone interact. energy: 0.251
local terms energy: -455.370126
where:
bonds (distance) C4'-P energy: -84.506
bonds (distance) P-C4' energy: -79.515
flat angles C4'-P-C4' energy: -103.585
flat angles P-C4'-P energy: -55.131
tors. eta vs tors. theta energy: -132.633
Dist. restrs. and SS energy: 1.311 (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: 9
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1458.829005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.829005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.598071 (E_RNA)
where:
Base-Base interactions energy: -977.182
where: short stacking energy: -400.228
Base-Backbone interact. energy: -2.658
local terms energy: -480.757559
where:
bonds (distance) C4'-P energy: -91.209
bonds (distance) P-C4' energy: -94.621
flat angles C4'-P-C4' energy: -89.306
flat angles P-C4'-P energy: -79.482
tors. eta vs tors. theta energy: -126.140
Dist. restrs. and SS energy: 1.769 (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: 4
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -1300.297873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.297873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.057432 (E_RNA)
where:
Base-Base interactions energy: -856.949
where: short stacking energy: -364.856
Base-Backbone interact. energy: -3.109
local terms energy: -441.998989
where:
bonds (distance) C4'-P energy: -86.296
bonds (distance) P-C4' energy: -86.304
flat angles C4'-P-C4' energy: -102.171
flat angles P-C4'-P energy: -63.709
tors. eta vs tors. theta energy: -103.518
Dist. restrs. and SS energy: 1.760 (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: 1
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -1191.103200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.103200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.700119 (E_RNA)
where:
Base-Base interactions energy: -794.199
where: short stacking energy: -359.526
Base-Backbone interact. energy: 1.256
local terms energy: -399.757026
where:
bonds (distance) C4'-P energy: -81.194
bonds (distance) P-C4' energy: -88.619
flat angles C4'-P-C4' energy: -92.154
flat angles P-C4'-P energy: -49.937
tors. eta vs tors. theta energy: -87.853
Dist. restrs. and SS energy: 1.597 (S_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: 405
Temperature: 1.250000
Total energy: -1198.628429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.628429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.556174 (E_RNA)
where:
Base-Base interactions energy: -818.226
where: short stacking energy: -356.946
Base-Backbone interact. energy: 4.142
local terms energy: -385.472933
where:
bonds (distance) C4'-P energy: -76.505
bonds (distance) P-C4' energy: -76.581
flat angles C4'-P-C4' energy: -83.221
flat angles P-C4'-P energy: -51.497
tors. eta vs tors. theta energy: -97.669
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: 9, replica: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -1144.026615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.026615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.587614 (E_RNA)
where:
Base-Base interactions energy: -766.188
where: short stacking energy: -322.118
Base-Backbone interact. energy: -1.552
local terms energy: -377.847683
where:
bonds (distance) C4'-P energy: -75.338
bonds (distance) P-C4' energy: -80.279
flat angles C4'-P-C4' energy: -78.679
flat angles P-C4'-P energy: -57.017
tors. eta vs tors. theta energy: -86.535
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: 10, replica: 6
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -1037.788940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.788940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.549736 (E_RNA)
where:
Base-Base interactions energy: -690.257
where: short stacking energy: -305.959
Base-Backbone interact. energy: 0.372
local terms energy: -349.663859
where:
bonds (distance) C4'-P energy: -54.231
bonds (distance) P-C4' energy: -85.812
flat angles C4'-P-C4' energy: -84.970
flat angles P-C4'-P energy: -39.656
tors. eta vs tors. theta energy: -84.995
Dist. restrs. and SS energy: 1.761 (S_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: 406
Temperature: 0.900000
Total energy: -1738.672029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.672029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.413666 (E_RNA)
where:
Base-Base interactions energy: -1178.845
where: short stacking energy: -502.196
Base-Backbone interact. energy: -1.690
local terms energy: -558.879106
where:
bonds (distance) C4'-P energy: -98.746
bonds (distance) P-C4' energy: -89.276
flat angles C4'-P-C4' energy: -114.416
flat angles P-C4'-P energy: -83.461
tors. eta vs tors. theta energy: -172.981
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: 2, replica: 8
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1665.999531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.999531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.500317 (E_RNA)
where:
Base-Base interactions energy: -1137.489
where: short stacking energy: -503.009
Base-Backbone interact. energy: 0.720
local terms energy: -529.731171
where:
bonds (distance) C4'-P energy: -94.471
bonds (distance) P-C4' energy: -85.141
flat angles C4'-P-C4' energy: -111.800
flat angles P-C4'-P energy: -81.949
tors. eta vs tors. theta energy: -156.370
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: 3, replica: 2
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1583.762150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.762150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.861112 (E_RNA)
where:
Base-Base interactions energy: -1075.910
where: short stacking energy: -453.326
Base-Backbone interact. energy: -0.836
local terms energy: -509.115161
where:
bonds (distance) C4'-P energy: -83.507
bonds (distance) P-C4' energy: -96.903
flat angles C4'-P-C4' energy: -111.586
flat angles P-C4'-P energy: -75.001
tors. eta vs tors. theta energy: -142.118
Dist. restrs. and SS energy: 2.099 (S_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: 406
Temperature: 1.050000
Total energy: -1515.300469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.300469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.016196 (E_RNA)
where:
Base-Base interactions energy: -1034.646
where: short stacking energy: -452.508
Base-Backbone interact. energy: -0.403
local terms energy: -480.967158
where:
bonds (distance) C4'-P energy: -81.594
bonds (distance) P-C4' energy: -86.782
flat angles C4'-P-C4' energy: -106.588
flat angles P-C4'-P energy: -66.855
tors. eta vs tors. theta energy: -139.148
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: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1439.741087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.741087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.810874 (E_RNA)
where:
Base-Base interactions energy: -985.525
where: short stacking energy: -412.347
Base-Backbone interact. energy: -1.815
local terms energy: -453.470091
where:
bonds (distance) C4'-P energy: -79.203
bonds (distance) P-C4' energy: -85.172
flat angles C4'-P-C4' energy: -90.983
flat angles P-C4'-P energy: -70.909
tors. eta vs tors. theta energy: -127.203
Dist. restrs. and SS energy: 1.070 (S_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: 406
Temperature: 1.150000
Total energy: -1294.235562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.235562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.943213 (E_RNA)
where:
Base-Base interactions energy: -854.073
where: short stacking energy: -354.648
Base-Backbone interact. energy: -0.943
local terms energy: -439.927120
where:
bonds (distance) C4'-P energy: -87.226
bonds (distance) P-C4' energy: -78.141
flat angles C4'-P-C4' energy: -100.515
flat angles P-C4'-P energy: -66.707
tors. eta vs tors. theta energy: -107.338
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: 1
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -1262.845025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.845025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.956205 (E_RNA)
where:
Base-Base interactions energy: -822.736
where: short stacking energy: -364.419
Base-Backbone interact. energy: -0.136
local terms energy: -441.084276
where:
bonds (distance) C4'-P energy: -90.519
bonds (distance) P-C4' energy: -79.121
flat angles C4'-P-C4' energy: -94.372
flat angles P-C4'-P energy: -71.309
tors. eta vs tors. theta energy: -105.763
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: 8, replica: 7
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -1198.741074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.741074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.584335 (E_RNA)
where:
Base-Base interactions energy: -800.634
where: short stacking energy: -328.547
Base-Backbone interact. energy: 1.150
local terms energy: -401.100115
where:
bonds (distance) C4'-P energy: -84.450
bonds (distance) P-C4' energy: -83.103
flat angles C4'-P-C4' energy: -86.215
flat angles P-C4'-P energy: -59.846
tors. eta vs tors. theta energy: -87.486
Dist. restrs. and SS energy: 1.843 (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: 5
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -1202.960429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.678890 (E_RNA)
where:
Base-Base interactions energy: -785.807
where: short stacking energy: -346.438
Base-Backbone interact. energy: -1.697
local terms energy: -416.175161
where:
bonds (distance) C4'-P energy: -70.767
bonds (distance) P-C4' energy: -76.880
flat angles C4'-P-C4' energy: -102.024
flat angles P-C4'-P energy: -64.404
tors. eta vs tors. theta energy: -102.100
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: 10, replica: 6
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -1033.424501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.424501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.642148 (E_RNA)
where:
Base-Base interactions energy: -671.397
where: short stacking energy: -279.239
Base-Backbone interact. energy: 0.892
local terms energy: -365.136366
where:
bonds (distance) C4'-P energy: -70.757
bonds (distance) P-C4' energy: -83.795
flat angles C4'-P-C4' energy: -79.824
flat angles P-C4'-P energy: -55.985
tors. eta vs tors. theta energy: -74.776
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: 1, replica: 3
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1743.144883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.144883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.734574 (E_RNA)
where:
Base-Base interactions energy: -1192.273
where: short stacking energy: -514.921
Base-Backbone interact. energy: -1.174
local terms energy: -550.287524
where:
bonds (distance) C4'-P energy: -100.001
bonds (distance) P-C4' energy: -107.777
flat angles C4'-P-C4' energy: -102.737
flat angles P-C4'-P energy: -71.413
tors. eta vs tors. theta energy: -168.360
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: 8
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1638.504130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.504130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.417953 (E_RNA)
where:
Base-Base interactions energy: -1113.643
where: short stacking energy: -503.415
Base-Backbone interact. energy: -1.298
local terms energy: -524.476501
where:
bonds (distance) C4'-P energy: -91.427
bonds (distance) P-C4' energy: -106.482
flat angles C4'-P-C4' energy: -105.733
flat angles P-C4'-P energy: -65.756
tors. eta vs tors. theta energy: -155.078
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: 2
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1616.411808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.411808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.109356 (E_RNA)
where:
Base-Base interactions energy: -1115.672
where: short stacking energy: -475.783
Base-Backbone interact. energy: -0.959
local terms energy: -500.479143
where:
bonds (distance) C4'-P energy: -85.724
bonds (distance) P-C4' energy: -92.940
flat angles C4'-P-C4' energy: -105.013
flat angles P-C4'-P energy: -74.597
tors. eta vs tors. theta energy: -142.205
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: 10
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1526.233320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.233320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.637973 (E_RNA)
where:
Base-Base interactions energy: -1029.782
where: short stacking energy: -436.690
Base-Backbone interact. energy: 1.345
local terms energy: -499.200023
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -93.931
flat angles C4'-P-C4' energy: -101.948
flat angles P-C4'-P energy: -72.755
tors. eta vs tors. theta energy: -143.124
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: 5, replica: 9
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1426.040492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.040492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.185838 (E_RNA)
where:
Base-Base interactions energy: -941.873
where: short stacking energy: -410.574
Base-Backbone interact. energy: -2.846
local terms energy: -483.467114
where:
bonds (distance) C4'-P energy: -88.370
bonds (distance) P-C4' energy: -98.677
flat angles C4'-P-C4' energy: -104.549
flat angles P-C4'-P energy: -68.595
tors. eta vs tors. theta energy: -123.276
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: 6, replica: 1
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -1272.112493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.112493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.690532 (E_RNA)
where:
Base-Base interactions energy: -867.020
where: short stacking energy: -382.911
Base-Backbone interact. energy: -0.311
local terms energy: -405.359466
where:
bonds (distance) C4'-P energy: -73.413
bonds (distance) P-C4' energy: -89.914
flat angles C4'-P-C4' energy: -86.235
flat angles P-C4'-P energy: -51.570
tors. eta vs tors. theta energy: -104.228
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: 7, replica: 4
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -1256.074551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.074551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.855810 (E_RNA)
where:
Base-Base interactions energy: -822.862
where: short stacking energy: -341.858
Base-Backbone interact. energy: -0.199
local terms energy: -434.794477
where:
bonds (distance) C4'-P energy: -89.466
bonds (distance) P-C4' energy: -84.474
flat angles C4'-P-C4' energy: -104.278
flat angles P-C4'-P energy: -47.314
tors. eta vs tors. theta energy: -109.263
Dist. restrs. and SS energy: 1.781 (S_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: 407
Temperature: 1.250000
Total energy: -1203.686292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.686292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.574761 (E_RNA)
where:
Base-Base interactions energy: -793.959
where: short stacking energy: -340.907
Base-Backbone interact. energy: 2.300
local terms energy: -412.915767
where:
bonds (distance) C4'-P energy: -80.305
bonds (distance) P-C4' energy: -74.963
flat angles C4'-P-C4' energy: -99.271
flat angles P-C4'-P energy: -51.956
tors. eta vs tors. theta energy: -106.422
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: 9, replica: 7
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -1161.133036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.133036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.444458 (E_RNA)
where:
Base-Base interactions energy: -758.803
where: short stacking energy: -321.809
Base-Backbone interact. energy: -1.230
local terms energy: -402.411748
where:
bonds (distance) C4'-P energy: -68.797
bonds (distance) P-C4' energy: -98.809
flat angles C4'-P-C4' energy: -83.068
flat angles P-C4'-P energy: -54.010
tors. eta vs tors. theta energy: -97.727
Dist. restrs. and SS energy: 1.311 (S_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: 407
Temperature: 1.350000
Total energy: -1032.555835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.555835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.483434 (E_RNA)
where:
Base-Base interactions energy: -696.112
where: short stacking energy: -297.004
Base-Backbone interact. energy: -2.689
local terms energy: -334.682489
where:
bonds (distance) C4'-P energy: -62.567
bonds (distance) P-C4' energy: -81.497
flat angles C4'-P-C4' energy: -83.415
flat angles P-C4'-P energy: -39.864
tors. eta vs tors. theta energy: -67.339
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: 1, replica: 3
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1729.639585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.639585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.078903 (E_RNA)
where:
Base-Base interactions energy: -1187.041
where: short stacking energy: -529.918
Base-Backbone interact. energy: -0.089
local terms energy: -543.948504
where:
bonds (distance) C4'-P energy: -96.611
bonds (distance) P-C4' energy: -91.780
flat angles C4'-P-C4' energy: -99.079
flat angles P-C4'-P energy: -85.715
tors. eta vs tors. theta energy: -170.764
Dist. restrs. and SS energy: 1.439 (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: 8
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1648.443799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.443799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.559834 (E_RNA)
where:
Base-Base interactions energy: -1131.731
where: short stacking energy: -492.313
Base-Backbone interact. energy: -2.234
local terms energy: -515.594007
where:
bonds (distance) C4'-P energy: -95.752
bonds (distance) P-C4' energy: -82.285
flat angles C4'-P-C4' energy: -107.572
flat angles P-C4'-P energy: -78.906
tors. eta vs tors. theta energy: -151.079
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: 2
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1592.483745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.483745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.002366 (E_RNA)
where:
Base-Base interactions energy: -1093.485
where: short stacking energy: -470.914
Base-Backbone interact. energy: 0.469
local terms energy: -499.986255
where:
bonds (distance) C4'-P energy: -100.893
bonds (distance) P-C4' energy: -85.495
flat angles C4'-P-C4' energy: -107.616
flat angles P-C4'-P energy: -66.142
tors. eta vs tors. theta energy: -139.841
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: 4, replica: 10
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1532.892856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.070144 (E_RNA)
where:
Base-Base interactions energy: -1046.306
where: short stacking energy: -445.739
Base-Backbone interact. energy: -0.821
local terms energy: -486.943456
where:
bonds (distance) C4'-P energy: -79.072
bonds (distance) P-C4' energy: -98.586
flat angles C4'-P-C4' energy: -107.548
flat angles P-C4'-P energy: -67.682
tors. eta vs tors. theta energy: -134.055
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: 5, replica: 9
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1415.778523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.778523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.973884 (E_RNA)
where:
Base-Base interactions energy: -980.178
where: short stacking energy: -429.645
Base-Backbone interact. energy: -1.530
local terms energy: -435.266367
where:
bonds (distance) C4'-P energy: -80.095
bonds (distance) P-C4' energy: -76.438
flat angles C4'-P-C4' energy: -90.863
flat angles P-C4'-P energy: -66.817
tors. eta vs tors. theta energy: -121.053
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: 1
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -1227.922289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.922289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.963474 (E_RNA)
where:
Base-Base interactions energy: -817.636
where: short stacking energy: -348.194
Base-Backbone interact. energy: -1.147
local terms energy: -411.180431
where:
bonds (distance) C4'-P energy: -73.115
bonds (distance) P-C4' energy: -73.976
flat angles C4'-P-C4' energy: -103.857
flat angles P-C4'-P energy: -69.043
tors. eta vs tors. theta energy: -91.190
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: 7, replica: 4
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -1251.377812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.377812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.528471 (E_RNA)
where:
Base-Base interactions energy: -830.858
where: short stacking energy: -354.371
Base-Backbone interact. energy: -2.064
local terms energy: -420.606724
where:
bonds (distance) C4'-P energy: -80.654
bonds (distance) P-C4' energy: -83.099
flat angles C4'-P-C4' energy: -91.265
flat angles P-C4'-P energy: -66.204
tors. eta vs tors. theta energy: -99.384
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: 8, replica: 5
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -1269.370727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.370727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.528237 (E_RNA)
where:
Base-Base interactions energy: -844.981
where: short stacking energy: -367.280
Base-Backbone interact. energy: -0.922
local terms energy: -424.625403
where:
bonds (distance) C4'-P energy: -87.015
bonds (distance) P-C4' energy: -68.405
flat angles C4'-P-C4' energy: -93.018
flat angles P-C4'-P energy: -68.579
tors. eta vs tors. theta energy: -107.608
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: 7
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -1143.525115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.525115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.420350 (E_RNA)
where:
Base-Base interactions energy: -807.880
where: short stacking energy: -321.213
Base-Backbone interact. energy: -2.469
local terms energy: -335.070883
where:
bonds (distance) C4'-P energy: -69.848
bonds (distance) P-C4' energy: -65.932
flat angles C4'-P-C4' energy: -84.870
flat angles P-C4'-P energy: -40.735
tors. eta vs tors. theta energy: -73.686
Dist. restrs. and SS energy: 1.895 (S_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: 408
Temperature: 1.350000
Total energy: -1054.385642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.385642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.698970 (E_RNA)
where:
Base-Base interactions energy: -696.048
where: short stacking energy: -298.542
Base-Backbone interact. energy: -0.674
local terms energy: -359.977061
where:
bonds (distance) C4'-P energy: -79.547
bonds (distance) P-C4' energy: -70.720
flat angles C4'-P-C4' energy: -87.853
flat angles P-C4'-P energy: -42.318
tors. eta vs tors. theta energy: -79.539
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: 1, replica: 3
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1738.501252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.501252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.155438 (E_RNA)
where:
Base-Base interactions energy: -1192.317
where: short stacking energy: -505.122
Base-Backbone interact. energy: -0.865
local terms energy: -545.973274
where:
bonds (distance) C4'-P energy: -99.577
bonds (distance) P-C4' energy: -95.554
flat angles C4'-P-C4' energy: -112.575
flat angles P-C4'-P energy: -72.588
tors. eta vs tors. theta energy: -165.680
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: 8
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1685.914959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.914959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.157439 (E_RNA)
where:
Base-Base interactions energy: -1159.567
where: short stacking energy: -511.351
Base-Backbone interact. energy: -0.594
local terms energy: -526.995664
where:
bonds (distance) C4'-P energy: -94.409
bonds (distance) P-C4' energy: -99.860
flat angles C4'-P-C4' energy: -102.523
flat angles P-C4'-P energy: -70.408
tors. eta vs tors. theta energy: -159.795
Dist. restrs. and SS energy: 1.242 (S_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: 409
Temperature: 1.000000
Total energy: -1598.001224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.001224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.173737 (E_RNA)
where:
Base-Base interactions energy: -1118.124
where: short stacking energy: -467.905
Base-Backbone interact. energy: -1.204
local terms energy: -480.845136
where:
bonds (distance) C4'-P energy: -86.755
bonds (distance) P-C4' energy: -95.604
flat angles C4'-P-C4' energy: -100.261
flat angles P-C4'-P energy: -57.665
tors. eta vs tors. theta energy: -140.560
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: 4, replica: 9
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1508.110548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.110548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.918063 (E_RNA)
where:
Base-Base interactions energy: -1001.971
where: short stacking energy: -425.822
Base-Backbone interact. energy: -1.022
local terms energy: -505.924914
where:
bonds (distance) C4'-P energy: -99.469
bonds (distance) P-C4' energy: -112.972
flat angles C4'-P-C4' energy: -103.424
flat angles P-C4'-P energy: -55.842
tors. eta vs tors. theta energy: -134.219
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: 5, replica: 10
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1456.224178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.224178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.402362 (E_RNA)
where:
Base-Base interactions energy: -1014.022
where: short stacking energy: -436.879
Base-Backbone interact. energy: 0.527
local terms energy: -444.907570
where:
bonds (distance) C4'-P energy: -75.723
bonds (distance) P-C4' energy: -80.180
flat angles C4'-P-C4' energy: -98.696
flat angles P-C4'-P energy: -62.343
tors. eta vs tors. theta energy: -127.965
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: 6, replica: 4
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -1284.928128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.928128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.414928 (E_RNA)
where:
Base-Base interactions energy: -849.676
where: short stacking energy: -360.603
Base-Backbone interact. energy: -0.371
local terms energy: -436.368169
where:
bonds (distance) C4'-P energy: -91.653
bonds (distance) P-C4' energy: -83.646
flat angles C4'-P-C4' energy: -96.754
flat angles P-C4'-P energy: -75.762
tors. eta vs tors. theta energy: -88.553
Dist. restrs. and SS energy: 1.487 (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: 1
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -1174.872319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.872319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.124666 (E_RNA)
where:
Base-Base interactions energy: -754.590
where: short stacking energy: -316.200
Base-Backbone interact. energy: 1.824
local terms energy: -423.358246
where:
bonds (distance) C4'-P energy: -82.410
bonds (distance) P-C4' energy: -89.334
flat angles C4'-P-C4' energy: -92.929
flat angles P-C4'-P energy: -69.498
tors. eta vs tors. theta energy: -89.187
Dist. restrs. and SS energy: 1.252 (S_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: 409
Temperature: 1.250000
Total energy: -1197.022614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.022614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.968418 (E_RNA)
where:
Base-Base interactions energy: -798.613
where: short stacking energy: -339.561
Base-Backbone interact. energy: -2.160
local terms energy: -397.195305
where:
bonds (distance) C4'-P energy: -91.545
bonds (distance) P-C4' energy: -80.620
flat angles C4'-P-C4' energy: -95.006
flat angles P-C4'-P energy: -42.355
tors. eta vs tors. theta energy: -87.668
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: 9, replica: 5
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -1230.736015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.736015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.660290 (E_RNA)
where:
Base-Base interactions energy: -808.619
where: short stacking energy: -343.458
Base-Backbone interact. energy: -1.459
local terms energy: -421.582649
where:
bonds (distance) C4'-P energy: -79.953
bonds (distance) P-C4' energy: -85.168
flat angles C4'-P-C4' energy: -95.453
flat angles P-C4'-P energy: -51.717
tors. eta vs tors. theta energy: -109.291
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: 6
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -1073.649423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.649423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.519468 (E_RNA)
where:
Base-Base interactions energy: -715.367
where: short stacking energy: -317.235
Base-Backbone interact. energy: -1.004
local terms energy: -358.148363
where:
bonds (distance) C4'-P energy: -75.387
bonds (distance) P-C4' energy: -77.931
flat angles C4'-P-C4' energy: -81.637
flat angles P-C4'-P energy: -48.134
tors. eta vs tors. theta energy: -75.060
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: 1, replica: 3
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1757.426683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.426683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.088850 (E_RNA)
where:
Base-Base interactions energy: -1211.943
where: short stacking energy: -523.286
Base-Backbone interact. energy: -1.760
local terms energy: -546.385763
where:
bonds (distance) C4'-P energy: -89.326
bonds (distance) P-C4' energy: -104.339
flat angles C4'-P-C4' energy: -107.539
flat angles P-C4'-P energy: -78.466
tors. eta vs tors. theta energy: -166.717
Dist. restrs. and SS energy: 2.662 (S_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: 410
Temperature: 0.950000
Total energy: -1695.300334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.300334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.030978 (E_RNA)
where:
Base-Base interactions energy: -1170.006
where: short stacking energy: -496.401
Base-Backbone interact. energy: -2.640
local terms energy: -524.385315
where:
bonds (distance) C4'-P energy: -91.697
bonds (distance) P-C4' energy: -105.808
flat angles C4'-P-C4' energy: -112.763
flat angles P-C4'-P energy: -73.312
tors. eta vs tors. theta energy: -140.804
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: 3, replica: 2
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1599.026854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.026854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.327434 (E_RNA)
where:
Base-Base interactions energy: -1112.396
where: short stacking energy: -477.725
Base-Backbone interact. energy: -2.116
local terms energy: -485.815214
where:
bonds (distance) C4'-P energy: -84.652
bonds (distance) P-C4' energy: -73.154
flat angles C4'-P-C4' energy: -111.087
flat angles P-C4'-P energy: -73.912
tors. eta vs tors. theta energy: -143.011
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: 4, replica: 9
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1461.214701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.214701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.268113 (E_RNA)
where:
Base-Base interactions energy: -985.896
where: short stacking energy: -437.426
Base-Backbone interact. energy: -1.739
local terms energy: -474.633963
where:
bonds (distance) C4'-P energy: -76.727
bonds (distance) P-C4' energy: -94.155
flat angles C4'-P-C4' energy: -99.748
flat angles P-C4'-P energy: -61.637
tors. eta vs tors. theta energy: -142.366
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: 5, replica: 10
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1512.504428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.504428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.855204 (E_RNA)
where:
Base-Base interactions energy: -1044.443
where: short stacking energy: -451.592
Base-Backbone interact. energy: -1.461
local terms energy: -467.950284
where:
bonds (distance) C4'-P energy: -81.976
bonds (distance) P-C4' energy: -80.090
flat angles C4'-P-C4' energy: -107.042
flat angles P-C4'-P energy: -64.999
tors. eta vs tors. theta energy: -133.843
Dist. restrs. and SS energy: 1.351 (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: 4
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -1266.230840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.230840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.499478 (E_RNA)
where:
Base-Base interactions energy: -847.341
where: short stacking energy: -340.863
Base-Backbone interact. energy: -2.429
local terms energy: -416.729213
where:
bonds (distance) C4'-P energy: -87.946
bonds (distance) P-C4' energy: -97.063
flat angles C4'-P-C4' energy: -80.535
flat angles P-C4'-P energy: -59.584
tors. eta vs tors. theta energy: -91.600
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: 7, replica: 7
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -1229.762046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.762046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.357157 (E_RNA)
where:
Base-Base interactions energy: -813.555
where: short stacking energy: -315.007
Base-Backbone interact. energy: 0.094
local terms energy: -418.896727
where:
bonds (distance) C4'-P energy: -75.675
bonds (distance) P-C4' energy: -93.787
flat angles C4'-P-C4' energy: -89.869
flat angles P-C4'-P energy: -66.917
tors. eta vs tors. theta energy: -92.648
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: 1
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -1149.331980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.331980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.151775 (E_RNA)
where:
Base-Base interactions energy: -770.988
where: short stacking energy: -320.672
Base-Backbone interact. energy: -0.700
local terms energy: -379.463444
where:
bonds (distance) C4'-P energy: -74.399
bonds (distance) P-C4' energy: -78.983
flat angles C4'-P-C4' energy: -92.459
flat angles P-C4'-P energy: -55.859
tors. eta vs tors. theta energy: -77.764
Dist. restrs. and SS energy: 1.820 (S_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: 410
Temperature: 1.300000
Total energy: -1099.989079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.989079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.016913 (E_RNA)
where:
Base-Base interactions energy: -708.433
where: short stacking energy: -315.449
Base-Backbone interact. energy: -1.176
local terms energy: -391.407811
where:
bonds (distance) C4'-P energy: -76.259
bonds (distance) P-C4' energy: -90.606
flat angles C4'-P-C4' energy: -97.441
flat angles P-C4'-P energy: -48.130
tors. eta vs tors. theta energy: -78.971
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: 10, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -1118.635566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.635566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.436687 (E_RNA)
where:
Base-Base interactions energy: -765.466
where: short stacking energy: -298.875
Base-Backbone interact. energy: -1.918
local terms energy: -354.053003
where:
bonds (distance) C4'-P energy: -61.309
bonds (distance) P-C4' energy: -80.356
flat angles C4'-P-C4' energy: -84.958
flat angles P-C4'-P energy: -53.167
tors. eta vs tors. theta energy: -74.263
Dist. restrs. and SS energy: 2.801 (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: 3
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1748.994396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1748.994396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.820418 (E_RNA)
where:
Base-Base interactions energy: -1203.822
where: short stacking energy: -539.367
Base-Backbone interact. energy: -2.829
local terms energy: -543.169547
where:
bonds (distance) C4'-P energy: -97.170
bonds (distance) P-C4' energy: -95.020
flat angles C4'-P-C4' energy: -116.756
flat angles P-C4'-P energy: -63.383
tors. eta vs tors. theta energy: -170.841
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: 2, replica: 8
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1722.725576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1722.725576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.507029 (E_RNA)
where:
Base-Base interactions energy: -1180.336
where: short stacking energy: -513.832
Base-Backbone interact. energy: -1.534
local terms energy: -541.637444
where:
bonds (distance) C4'-P energy: -98.447
bonds (distance) P-C4' energy: -106.436
flat angles C4'-P-C4' energy: -109.810
flat angles P-C4'-P energy: -74.909
tors. eta vs tors. theta energy: -152.036
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: 3, replica: 2
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1618.471002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.471002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.286802 (E_RNA)
where:
Base-Base interactions energy: -1114.234
where: short stacking energy: -502.498
Base-Backbone interact. energy: -0.651
local terms energy: -505.401793
where:
bonds (distance) C4'-P energy: -94.950
bonds (distance) P-C4' energy: -81.852
flat angles C4'-P-C4' energy: -104.221
flat angles P-C4'-P energy: -69.224
tors. eta vs tors. theta energy: -155.156
Dist. restrs. and SS energy: 1.816 (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: 10
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1510.135399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.135399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.754962 (E_RNA)
where:
Base-Base interactions energy: -1020.373
where: short stacking energy: -430.219
Base-Backbone interact. energy: -1.643
local terms energy: -489.739204
where:
bonds (distance) C4'-P energy: -79.878
bonds (distance) P-C4' energy: -90.460
flat angles C4'-P-C4' energy: -107.804
flat angles P-C4'-P energy: -77.642
tors. eta vs tors. theta energy: -133.955
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: 5, replica: 9
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1447.651668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.651668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.151661 (E_RNA)
where:
Base-Base interactions energy: -991.502
where: short stacking energy: -427.880
Base-Backbone interact. energy: -1.502
local terms energy: -455.148017
where:
bonds (distance) C4'-P energy: -79.068
bonds (distance) P-C4' energy: -91.416
flat angles C4'-P-C4' energy: -95.457
flat angles P-C4'-P energy: -62.355
tors. eta vs tors. theta energy: -126.852
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: 4
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -1278.717205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.684410 (E_RNA)
where:
Base-Base interactions energy: -851.187
where: short stacking energy: -373.689
Base-Backbone interact. energy: -0.271
local terms energy: -428.226257
where:
bonds (distance) C4'-P energy: -81.757
bonds (distance) P-C4' energy: -94.109
flat angles C4'-P-C4' energy: -93.085
flat angles P-C4'-P energy: -56.228
tors. eta vs tors. theta energy: -103.047
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: 7, replica: 7
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -1242.145703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.145703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.666548 (E_RNA)
where:
Base-Base interactions energy: -812.791
where: short stacking energy: -343.940
Base-Backbone interact. energy: -0.901
local terms energy: -429.974966
where:
bonds (distance) C4'-P energy: -80.466
bonds (distance) P-C4' energy: -90.926
flat angles C4'-P-C4' energy: -96.794
flat angles P-C4'-P energy: -58.394
tors. eta vs tors. theta energy: -103.395
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: 8, replica: 1
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -1184.618221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.618221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.157569 (E_RNA)
where:
Base-Base interactions energy: -785.046
where: short stacking energy: -343.920
Base-Backbone interact. energy: 1.787
local terms energy: -401.898444
where:
bonds (distance) C4'-P energy: -76.541
bonds (distance) P-C4' energy: -88.691
flat angles C4'-P-C4' energy: -91.358
flat angles P-C4'-P energy: -56.292
tors. eta vs tors. theta energy: -89.017
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: 9, replica: 6
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -1094.271157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.271157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.660526 (E_RNA)
where:
Base-Base interactions energy: -740.724
where: short stacking energy: -315.884
Base-Backbone interact. energy: -2.965
local terms energy: -352.971329
where:
bonds (distance) C4'-P energy: -51.745
bonds (distance) P-C4' energy: -81.551
flat angles C4'-P-C4' energy: -92.345
flat angles P-C4'-P energy: -56.485
tors. eta vs tors. theta energy: -70.846
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -1144.810406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.810406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.367288 (E_RNA)
where:
Base-Base interactions energy: -788.960
where: short stacking energy: -320.757
Base-Backbone interact. energy: -0.978
local terms energy: -356.429917
where:
bonds (distance) C4'-P energy: -72.711
bonds (distance) P-C4' energy: -78.115
flat angles C4'-P-C4' energy: -63.501
flat angles P-C4'-P energy: -61.568
tors. eta vs tors. theta energy: -80.534
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: 1, replica: 8
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1725.998638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1725.998638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.222330 (E_RNA)
where:
Base-Base interactions energy: -1186.928
where: short stacking energy: -517.354
Base-Backbone interact. energy: -0.819
local terms energy: -539.475080
where:
bonds (distance) C4'-P energy: -99.963
bonds (distance) P-C4' energy: -101.361
flat angles C4'-P-C4' energy: -103.777
flat angles P-C4'-P energy: -72.848
tors. eta vs tors. theta energy: -161.526
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: 2, replica: 3
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1708.761125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.761125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.858986 (E_RNA)
where:
Base-Base interactions energy: -1163.344
where: short stacking energy: -525.782
Base-Backbone interact. energy: -2.735
local terms energy: -543.779719
where:
bonds (distance) C4'-P energy: -98.354
bonds (distance) P-C4' energy: -93.425
flat angles C4'-P-C4' energy: -109.746
flat angles P-C4'-P energy: -76.321
tors. eta vs tors. theta energy: -165.933
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: 2
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1581.036602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.036602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.170056 (E_RNA)
where:
Base-Base interactions energy: -1091.443
where: short stacking energy: -460.919
Base-Backbone interact. energy: 2.162
local terms energy: -492.888808
where:
bonds (distance) C4'-P energy: -88.798
bonds (distance) P-C4' energy: -96.393
flat angles C4'-P-C4' energy: -101.582
flat angles P-C4'-P energy: -66.606
tors. eta vs tors. theta energy: -139.509
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: 10
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1487.266765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.266765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.398386 (E_RNA)
where:
Base-Base interactions energy: -1010.384
where: short stacking energy: -423.794
Base-Backbone interact. energy: -2.513
local terms energy: -476.500853
where:
bonds (distance) C4'-P energy: -92.645
bonds (distance) P-C4' energy: -96.483
flat angles C4'-P-C4' energy: -103.995
flat angles P-C4'-P energy: -59.382
tors. eta vs tors. theta energy: -123.996
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: 5, replica: 9
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1465.916704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.916704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.299055 (E_RNA)
where:
Base-Base interactions energy: -979.248
where: short stacking energy: -432.976
Base-Backbone interact. energy: -0.484
local terms energy: -487.567809
where:
bonds (distance) C4'-P energy: -89.777
bonds (distance) P-C4' energy: -87.291
flat angles C4'-P-C4' energy: -107.556
flat angles P-C4'-P energy: -65.377
tors. eta vs tors. theta energy: -137.567
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: 6, replica: 4
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -1263.495838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.495838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.846922 (E_RNA)
where:
Base-Base interactions energy: -832.285
where: short stacking energy: -362.207
Base-Backbone interact. energy: 0.239
local terms energy: -433.800961
where:
bonds (distance) C4'-P energy: -73.044
bonds (distance) P-C4' energy: -84.430
flat angles C4'-P-C4' energy: -97.222
flat angles P-C4'-P energy: -69.353
tors. eta vs tors. theta energy: -109.753
Dist. restrs. and SS energy: 2.351 (S_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: 412
Temperature: 1.200000
Total energy: -1235.526024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.526024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.187758 (E_RNA)
where:
Base-Base interactions energy: -802.400
where: short stacking energy: -335.447
Base-Backbone interact. energy: -1.880
local terms energy: -432.907379
where:
bonds (distance) C4'-P energy: -93.034
bonds (distance) P-C4' energy: -93.637
flat angles C4'-P-C4' energy: -82.043
flat angles P-C4'-P energy: -71.287
tors. eta vs tors. theta energy: -92.907
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: 7
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -1192.948872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.948872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.657373 (E_RNA)
where:
Base-Base interactions energy: -799.614
where: short stacking energy: -348.550
Base-Backbone interact. energy: 0.578
local terms energy: -394.620855
where:
bonds (distance) C4'-P energy: -78.000
bonds (distance) P-C4' energy: -65.854
flat angles C4'-P-C4' energy: -98.587
flat angles P-C4'-P energy: -60.966
tors. eta vs tors. theta energy: -91.215
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: 9, replica: 5
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -1187.577496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.577496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.097172 (E_RNA)
where:
Base-Base interactions energy: -789.536
where: short stacking energy: -329.646
Base-Backbone interact. energy: -2.443
local terms energy: -397.117858
where:
bonds (distance) C4'-P energy: -68.581
bonds (distance) P-C4' energy: -80.986
flat angles C4'-P-C4' energy: -82.728
flat angles P-C4'-P energy: -66.451
tors. eta vs tors. theta energy: -98.372
Dist. restrs. and SS energy: 1.520 (S_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: 412
Temperature: 1.350000
Total energy: -1099.023753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.023753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.685196 (E_RNA)
where:
Base-Base interactions energy: -721.915
where: short stacking energy: -296.962
Base-Backbone interact. energy: 1.791
local terms energy: -380.562050
where:
bonds (distance) C4'-P energy: -86.745
bonds (distance) P-C4' energy: -79.193
flat angles C4'-P-C4' energy: -80.463
flat angles P-C4'-P energy: -67.039
tors. eta vs tors. theta energy: -67.121
Dist. restrs. and SS energy: 1.661 (S_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: 413
Temperature: 0.900000
Total energy: -1734.668873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.668873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1736.207940 (E_RNA)
where:
Base-Base interactions energy: -1184.326
where: short stacking energy: -510.799
Base-Backbone interact. energy: -0.720
local terms energy: -551.162726
where:
bonds (distance) C4'-P energy: -106.539
bonds (distance) P-C4' energy: -94.823
flat angles C4'-P-C4' energy: -110.363
flat angles P-C4'-P energy: -79.531
tors. eta vs tors. theta energy: -159.907
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: 2, replica: 3
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1697.375679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.375679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.764557 (E_RNA)
where:
Base-Base interactions energy: -1156.135
where: short stacking energy: -503.059
Base-Backbone interact. energy: -1.783
local terms energy: -540.847245
where:
bonds (distance) C4'-P energy: -94.173
bonds (distance) P-C4' energy: -98.335
flat angles C4'-P-C4' energy: -114.402
flat angles P-C4'-P energy: -72.192
tors. eta vs tors. theta energy: -161.747
Dist. restrs. and SS energy: 1.389 (S_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: -1573.544700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.544700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.523888 (E_RNA)
where:
Base-Base interactions energy: -1068.196
where: short stacking energy: -466.531
Base-Backbone interact. energy: -0.561
local terms energy: -505.766962
where:
bonds (distance) C4'-P energy: -95.542
bonds (distance) P-C4' energy: -100.923
flat angles C4'-P-C4' energy: -96.069
flat angles P-C4'-P energy: -71.493
tors. eta vs tors. theta energy: -141.740
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: 4, replica: 10
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1496.652310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.652310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.389147 (E_RNA)
where:
Base-Base interactions energy: -1018.369
where: short stacking energy: -436.395
Base-Backbone interact. energy: -1.319
local terms energy: -478.701490
where:
bonds (distance) C4'-P energy: -85.572
bonds (distance) P-C4' energy: -89.176
flat angles C4'-P-C4' energy: -101.575
flat angles P-C4'-P energy: -73.877
tors. eta vs tors. theta energy: -128.502
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: 5, replica: 9
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1441.596009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.596009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.228461 (E_RNA)
where:
Base-Base interactions energy: -981.893
where: short stacking energy: -399.797
Base-Backbone interact. energy: -1.564
local terms energy: -458.770951
where:
bonds (distance) C4'-P energy: -95.180
bonds (distance) P-C4' energy: -86.257
flat angles C4'-P-C4' energy: -92.025
flat angles P-C4'-P energy: -61.799
tors. eta vs tors. theta energy: -123.510
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: 6, replica: 4
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1276.670213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.670213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.520079 (E_RNA)
where:
Base-Base interactions energy: -851.860
where: short stacking energy: -364.962
Base-Backbone interact. energy: 0.554
local terms energy: -430.214413
where:
bonds (distance) C4'-P energy: -84.775
bonds (distance) P-C4' energy: -90.918
flat angles C4'-P-C4' energy: -91.562
flat angles P-C4'-P energy: -68.206
tors. eta vs tors. theta energy: -94.754
Dist. restrs. and SS energy: 4.850 (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: 1
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -1251.331417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.331417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.653320 (E_RNA)
where:
Base-Base interactions energy: -836.821
where: short stacking energy: -350.064
Base-Backbone interact. energy: -0.468
local terms energy: -415.364621
where:
bonds (distance) C4'-P energy: -71.840
bonds (distance) P-C4' energy: -94.736
flat angles C4'-P-C4' energy: -88.393
flat angles P-C4'-P energy: -65.707
tors. eta vs tors. theta energy: -94.688
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: 8, replica: 7
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -1190.492349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.492349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.395420 (E_RNA)
where:
Base-Base interactions energy: -792.868
where: short stacking energy: -331.294
Base-Backbone interact. energy: -1.039
local terms energy: -398.487887
where:
bonds (distance) C4'-P energy: -81.207
bonds (distance) P-C4' energy: -81.853
flat angles C4'-P-C4' energy: -94.263
flat angles P-C4'-P energy: -44.488
tors. eta vs tors. theta energy: -96.677
Dist. restrs. and SS energy: 1.903 (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: 5
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -1174.338676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.338676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.618203 (E_RNA)
where:
Base-Base interactions energy: -775.793
where: short stacking energy: -323.061
Base-Backbone interact. energy: -1.211
local terms energy: -398.614202
where:
bonds (distance) C4'-P energy: -78.251
bonds (distance) P-C4' energy: -101.724
flat angles C4'-P-C4' energy: -71.473
flat angles P-C4'-P energy: -49.285
tors. eta vs tors. theta energy: -97.881
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: 10, replica: 6
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -1102.307904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.307904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.574014 (E_RNA)
where:
Base-Base interactions energy: -724.422
where: short stacking energy: -309.270
Base-Backbone interact. energy: 2.430
local terms energy: -381.581569
where:
bonds (distance) C4'-P energy: -88.466
bonds (distance) P-C4' energy: -83.289
flat angles C4'-P-C4' energy: -83.129
flat angles P-C4'-P energy: -52.438
tors. eta vs tors. theta energy: -74.260
Dist. restrs. and SS energy: 1.266 (S_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: 414
Temperature: 0.900000
Total energy: -1750.937409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.937409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.089316 (E_RNA)
where:
Base-Base interactions energy: -1204.406
where: short stacking energy: -519.772
Base-Backbone interact. energy: -0.760
local terms energy: -546.923876
where:
bonds (distance) C4'-P energy: -93.933
bonds (distance) P-C4' energy: -103.500
flat angles C4'-P-C4' energy: -105.273
flat angles P-C4'-P energy: -73.621
tors. eta vs tors. theta energy: -170.597
Dist. restrs. and SS energy: 1.152 (S_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: 414
Temperature: 0.950000
Total energy: -1688.306411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.306411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.322736 (E_RNA)
where:
Base-Base interactions energy: -1182.583
where: short stacking energy: -496.408
Base-Backbone interact. energy: -0.730
local terms energy: -506.010254
where:
bonds (distance) C4'-P energy: -92.508
bonds (distance) P-C4' energy: -93.086
flat angles C4'-P-C4' energy: -102.849
flat angles P-C4'-P energy: -61.807
tors. eta vs tors. theta energy: -155.760
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: 3, replica: 2
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1576.503647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.503647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.205008 (E_RNA)
where:
Base-Base interactions energy: -1070.566
where: short stacking energy: -458.498
Base-Backbone interact. energy: -2.304
local terms energy: -505.335463
where:
bonds (distance) C4'-P energy: -92.648
bonds (distance) P-C4' energy: -91.352
flat angles C4'-P-C4' energy: -107.308
flat angles P-C4'-P energy: -74.261
tors. eta vs tors. theta energy: -139.766
Dist. restrs. and SS energy: 1.701 (S_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: 414
Temperature: 1.050000
Total energy: -1508.649059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.649059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.127449 (E_RNA)
where:
Base-Base interactions energy: -1018.338
where: short stacking energy: -446.293
Base-Backbone interact. energy: -0.445
local terms energy: -490.344743
where:
bonds (distance) C4'-P energy: -93.210
bonds (distance) P-C4' energy: -81.708
flat angles C4'-P-C4' energy: -104.991
flat angles P-C4'-P energy: -75.362
tors. eta vs tors. theta energy: -135.074
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: 5, replica: 9
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1449.405974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.405974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.932101 (E_RNA)
where:
Base-Base interactions energy: -979.505
where: short stacking energy: -430.429
Base-Backbone interact. energy: -2.390
local terms energy: -468.036830
where:
bonds (distance) C4'-P energy: -80.931
bonds (distance) P-C4' energy: -92.634
flat angles C4'-P-C4' energy: -107.884
flat angles P-C4'-P energy: -55.299
tors. eta vs tors. theta energy: -131.289
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: 6, replica: 4
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -1289.645048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.645048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.527917 (E_RNA)
where:
Base-Base interactions energy: -847.695
where: short stacking energy: -397.021
Base-Backbone interact. energy: 0.272
local terms energy: -443.105130
where:
bonds (distance) C4'-P energy: -81.898
bonds (distance) P-C4' energy: -72.705
flat angles C4'-P-C4' energy: -99.302
flat angles P-C4'-P energy: -68.900
tors. eta vs tors. theta energy: -120.301
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: 7, replica: 7
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -1223.944496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.944496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.447269 (E_RNA)
where:
Base-Base interactions energy: -794.820
where: short stacking energy: -346.404
Base-Backbone interact. energy: -2.544
local terms energy: -428.082723
where:
bonds (distance) C4'-P energy: -84.588
bonds (distance) P-C4' energy: -85.324
flat angles C4'-P-C4' energy: -106.159
flat angles P-C4'-P energy: -54.563
tors. eta vs tors. theta energy: -97.449
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: 8, replica: 1
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -1208.524650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.524650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.303957 (E_RNA)
where:
Base-Base interactions energy: -830.581
where: short stacking energy: -353.512
Base-Backbone interact. energy: -3.109
local terms energy: -376.613885
where:
bonds (distance) C4'-P energy: -65.888
bonds (distance) P-C4' energy: -60.843
flat angles C4'-P-C4' energy: -91.812
flat angles P-C4'-P energy: -54.650
tors. eta vs tors. theta energy: -103.421
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: 5
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -1133.921548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.921548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.241867 (E_RNA)
where:
Base-Base interactions energy: -761.200
where: short stacking energy: -298.936
Base-Backbone interact. energy: -1.340
local terms energy: -372.701898
where:
bonds (distance) C4'-P energy: -67.642
bonds (distance) P-C4' energy: -77.166
flat angles C4'-P-C4' energy: -87.440
flat angles P-C4'-P energy: -60.749
tors. eta vs tors. theta energy: -79.705
Dist. restrs. and SS energy: 1.320 (S_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: 414
Temperature: 1.350000
Total energy: -1049.659748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.659748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.300158 (E_RNA)
where:
Base-Base interactions energy: -697.577
where: short stacking energy: -295.920
Base-Backbone interact. energy: -1.197
local terms energy: -352.526795
where:
bonds (distance) C4'-P energy: -82.470
bonds (distance) P-C4' energy: -71.051
flat angles C4'-P-C4' energy: -75.109
flat angles P-C4'-P energy: -48.233
tors. eta vs tors. theta energy: -75.664
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: 1, replica: 3
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1783.693155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1783.693155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1784.429700 (E_RNA)
where:
Base-Base interactions energy: -1227.750
where: short stacking energy: -533.740
Base-Backbone interact. energy: -1.905
local terms energy: -554.774297
where:
bonds (distance) C4'-P energy: -95.429
bonds (distance) P-C4' energy: -96.426
flat angles C4'-P-C4' energy: -118.672
flat angles P-C4'-P energy: -76.265
tors. eta vs tors. theta energy: -167.983
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: 8
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1683.366568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.366568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.456894 (E_RNA)
where:
Base-Base interactions energy: -1133.682
where: short stacking energy: -498.119
Base-Backbone interact. energy: -3.374
local terms energy: -548.401635
where:
bonds (distance) C4'-P energy: -93.492
bonds (distance) P-C4' energy: -102.860
flat angles C4'-P-C4' energy: -110.611
flat angles P-C4'-P energy: -82.217
tors. eta vs tors. theta energy: -159.221
Dist. restrs. and SS energy: 2.090 (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: 2
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1622.288393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.288393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.786431 (E_RNA)
where:
Base-Base interactions energy: -1104.549
where: short stacking energy: -475.746
Base-Backbone interact. energy: -0.525
local terms energy: -518.712505
where:
bonds (distance) C4'-P energy: -88.630
bonds (distance) P-C4' energy: -98.460
flat angles C4'-P-C4' energy: -110.800
flat angles P-C4'-P energy: -68.677
tors. eta vs tors. theta energy: -152.145
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: 4, replica: 10
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1518.205510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.205510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.877929 (E_RNA)
where:
Base-Base interactions energy: -1027.354
where: short stacking energy: -444.364
Base-Backbone interact. energy: -0.333
local terms energy: -492.190301
where:
bonds (distance) C4'-P energy: -88.180
bonds (distance) P-C4' energy: -90.052
flat angles C4'-P-C4' energy: -105.927
flat angles P-C4'-P energy: -71.911
tors. eta vs tors. theta energy: -136.120
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: 5, replica: 9
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1488.839508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.839508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.990551 (E_RNA)
where:
Base-Base interactions energy: -999.877
where: short stacking energy: -426.669
Base-Backbone interact. energy: -2.201
local terms energy: -487.912379
where:
bonds (distance) C4'-P energy: -96.602
bonds (distance) P-C4' energy: -81.169
flat angles C4'-P-C4' energy: -106.890
flat angles P-C4'-P energy: -69.953
tors. eta vs tors. theta energy: -133.298
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: 6, replica: 4
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -1305.262573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.262573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.800905 (E_RNA)
where:
Base-Base interactions energy: -864.762
where: short stacking energy: -371.076
Base-Backbone interact. energy: -2.249
local terms energy: -438.789746
where:
bonds (distance) C4'-P energy: -76.372
bonds (distance) P-C4' energy: -92.642
flat angles C4'-P-C4' energy: -96.900
flat angles P-C4'-P energy: -69.427
tors. eta vs tors. theta energy: -103.448
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: 7, replica: 7
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -1206.393488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.393488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.018280 (E_RNA)
where:
Base-Base interactions energy: -816.787
where: short stacking energy: -346.406
Base-Backbone interact. energy: 2.109
local terms energy: -392.340992
where:
bonds (distance) C4'-P energy: -73.873
bonds (distance) P-C4' energy: -85.905
flat angles C4'-P-C4' energy: -80.144
flat angles P-C4'-P energy: -61.857
tors. eta vs tors. theta energy: -90.562
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: 8, replica: 5
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -1219.368778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.368778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.785430 (E_RNA)
where:
Base-Base interactions energy: -833.265
where: short stacking energy: -377.338
Base-Backbone interact. energy: -1.286
local terms energy: -386.235308
where:
bonds (distance) C4'-P energy: -73.729
bonds (distance) P-C4' energy: -76.302
flat angles C4'-P-C4' energy: -77.628
flat angles P-C4'-P energy: -50.815
tors. eta vs tors. theta energy: -107.761
Dist. restrs. and SS energy: 1.417 (S_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: 415
Temperature: 1.300000
Total energy: -1089.779348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.779348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.248391 (E_RNA)
where:
Base-Base interactions energy: -706.308
where: short stacking energy: -296.124
Base-Backbone interact. energy: 1.634
local terms energy: -387.574015
where:
bonds (distance) C4'-P energy: -78.391
bonds (distance) P-C4' energy: -82.682
flat angles C4'-P-C4' energy: -87.938
flat angles P-C4'-P energy: -55.956
tors. eta vs tors. theta energy: -82.607
Dist. restrs. and SS energy: 2.469 (S_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: 415
Temperature: 1.350000
Total energy: -1061.369574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.369574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.513804 (E_RNA)
where:
Base-Base interactions energy: -695.025
where: short stacking energy: -301.208
Base-Backbone interact. energy: 2.727
local terms energy: -373.216265
where:
bonds (distance) C4'-P energy: -70.585
bonds (distance) P-C4' energy: -85.012
flat angles C4'-P-C4' energy: -78.671
flat angles P-C4'-P energy: -55.727
tors. eta vs tors. theta energy: -83.222
Dist. restrs. and SS energy: 4.144 (S_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: 416
Temperature: 0.900000
Total energy: -1746.075055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.075055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.538187 (E_RNA)
where:
Base-Base interactions energy: -1188.629
where: short stacking energy: -516.674
Base-Backbone interact. energy: 0.757
local terms energy: -558.665855
where:
bonds (distance) C4'-P energy: -104.335
bonds (distance) P-C4' energy: -89.054
flat angles C4'-P-C4' energy: -117.055
flat angles P-C4'-P energy: -84.850
tors. eta vs tors. theta energy: -163.372
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: 2, replica: 8
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1667.799489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.799489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.414696 (E_RNA)
where:
Base-Base interactions energy: -1170.465
where: short stacking energy: -497.740
Base-Backbone interact. energy: -2.040
local terms energy: -495.908969
where:
bonds (distance) C4'-P energy: -88.875
bonds (distance) P-C4' energy: -77.187
flat angles C4'-P-C4' energy: -108.954
flat angles P-C4'-P energy: -66.939
tors. eta vs tors. theta energy: -153.954
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: 3, replica: 2
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1653.699433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.699433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.963808 (E_RNA)
where:
Base-Base interactions energy: -1126.746
where: short stacking energy: -506.469
Base-Backbone interact. energy: -0.825
local terms energy: -527.392738
where:
bonds (distance) C4'-P energy: -90.248
bonds (distance) P-C4' energy: -98.968
flat angles C4'-P-C4' energy: -106.181
flat angles P-C4'-P energy: -78.507
tors. eta vs tors. theta energy: -153.489
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: 4, replica: 10
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1517.308169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.308169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.467016 (E_RNA)
where:
Base-Base interactions energy: -1045.862
where: short stacking energy: -446.821
Base-Backbone interact. energy: -1.431
local terms energy: -471.173132
where:
bonds (distance) C4'-P energy: -88.574
bonds (distance) P-C4' energy: -93.241
flat angles C4'-P-C4' energy: -101.601
flat angles P-C4'-P energy: -56.216
tors. eta vs tors. theta energy: -131.541
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: 5, replica: 9
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1469.568958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.568958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.435629 (E_RNA)
where:
Base-Base interactions energy: -996.413
where: short stacking energy: -426.789
Base-Backbone interact. energy: -1.401
local terms energy: -473.622055
where:
bonds (distance) C4'-P energy: -90.241
bonds (distance) P-C4' energy: -91.068
flat angles C4'-P-C4' energy: -91.120
flat angles P-C4'-P energy: -63.241
tors. eta vs tors. theta energy: -137.953
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: 6, replica: 4
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -1262.715219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.715219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.709461 (E_RNA)
where:
Base-Base interactions energy: -836.665
where: short stacking energy: -376.257
Base-Backbone interact. energy: -1.146
local terms energy: -426.898870
where:
bonds (distance) C4'-P energy: -78.379
bonds (distance) P-C4' energy: -75.613
flat angles C4'-P-C4' energy: -103.209
flat angles P-C4'-P energy: -65.955
tors. eta vs tors. theta energy: -103.743
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: 7, replica: 7
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -1236.070904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.070904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.618424 (E_RNA)
where:
Base-Base interactions energy: -820.596
where: short stacking energy: -357.980
Base-Backbone interact. energy: 5.638
local terms energy: -422.660182
where:
bonds (distance) C4'-P energy: -81.526
bonds (distance) P-C4' energy: -89.357
flat angles C4'-P-C4' energy: -93.441
flat angles P-C4'-P energy: -61.302
tors. eta vs tors. theta energy: -97.035
Dist. restrs. and SS energy: 1.548 (S_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: 416
Temperature: 1.250000
Total energy: -1229.404131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.404131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.761398 (E_RNA)
where:
Base-Base interactions energy: -823.613
where: short stacking energy: -353.563
Base-Backbone interact. energy: 0.105
local terms energy: -407.253325
where:
bonds (distance) C4'-P energy: -84.102
bonds (distance) P-C4' energy: -80.048
flat angles C4'-P-C4' energy: -79.962
flat angles P-C4'-P energy: -58.178
tors. eta vs tors. theta energy: -104.963
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: 9, replica: 6
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -1107.235061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.235061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.426089 (E_RNA)
where:
Base-Base interactions energy: -713.524
where: short stacking energy: -318.289
Base-Backbone interact. energy: -0.862
local terms energy: -394.039251
where:
bonds (distance) C4'-P energy: -85.534
bonds (distance) P-C4' energy: -86.835
flat angles C4'-P-C4' energy: -80.096
flat angles P-C4'-P energy: -56.845
tors. eta vs tors. theta energy: -84.730
Dist. restrs. and SS energy: 1.191 (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: 416
Temperature: 1.350000
Total energy: -1040.102262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.102262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.784928 (E_RNA)
where:
Base-Base interactions energy: -704.354
where: short stacking energy: -291.450
Base-Backbone interact. energy: -0.270
local terms energy: -336.160291
where:
bonds (distance) C4'-P energy: -69.452
bonds (distance) P-C4' energy: -72.756
flat angles C4'-P-C4' energy: -78.841
flat angles P-C4'-P energy: -52.712
tors. eta vs tors. theta energy: -62.398
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: 1, replica: 3
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1737.480988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.480988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.865742 (E_RNA)
where:
Base-Base interactions energy: -1199.264
where: short stacking energy: -517.738
Base-Backbone interact. energy: -3.987
local terms energy: -535.614535
where:
bonds (distance) C4'-P energy: -93.493
bonds (distance) P-C4' energy: -89.969
flat angles C4'-P-C4' energy: -111.601
flat angles P-C4'-P energy: -77.237
tors. eta vs tors. theta energy: -163.313
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: 2, replica: 8
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1652.332317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.332317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.077877 (E_RNA)
where:
Base-Base interactions energy: -1117.792
where: short stacking energy: -495.459
Base-Backbone interact. energy: 0.105
local terms energy: -535.391450
where:
bonds (distance) C4'-P energy: -97.137
bonds (distance) P-C4' energy: -98.548
flat angles C4'-P-C4' energy: -109.959
flat angles P-C4'-P energy: -80.809
tors. eta vs tors. theta energy: -148.939
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: 417
Temperature: 1.000000
Total energy: -1603.032406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.804512 (E_RNA)
where:
Base-Base interactions energy: -1103.536
where: short stacking energy: -479.444
Base-Backbone interact. energy: 3.445
local terms energy: -504.713865
where:
bonds (distance) C4'-P energy: -85.105
bonds (distance) P-C4' energy: -87.472
flat angles C4'-P-C4' energy: -105.413
flat angles P-C4'-P energy: -72.311
tors. eta vs tors. theta energy: -154.413
Dist. restrs. and SS energy: 1.772 (S_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: 417
Temperature: 1.050000
Total energy: -1518.225021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.225021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.217415 (E_RNA)
where:
Base-Base interactions energy: -1051.310
where: short stacking energy: -442.046
Base-Backbone interact. energy: -2.041
local terms energy: -465.866467
where:
bonds (distance) C4'-P energy: -84.755
bonds (distance) P-C4' energy: -92.660
flat angles C4'-P-C4' energy: -91.265
flat angles P-C4'-P energy: -72.971
tors. eta vs tors. theta energy: -124.216
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: 9
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1462.925759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.925759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.116980 (E_RNA)
where:
Base-Base interactions energy: -988.526
where: short stacking energy: -426.814
Base-Backbone interact. energy: -1.816
local terms energy: -473.774629
where:
bonds (distance) C4'-P energy: -82.323
bonds (distance) P-C4' energy: -92.028
flat angles C4'-P-C4' energy: -102.688
flat angles P-C4'-P energy: -68.707
tors. eta vs tors. theta energy: -128.028
Dist. restrs. and SS energy: 1.191 (S_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: 417
Temperature: 1.150000
Total energy: -1287.568011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.568011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.479241 (E_RNA)
where:
Base-Base interactions energy: -847.309
where: short stacking energy: -348.183
Base-Backbone interact. energy: -1.775
local terms energy: -439.394626
where:
bonds (distance) C4'-P energy: -83.498
bonds (distance) P-C4' energy: -84.221
flat angles C4'-P-C4' energy: -93.697
flat angles P-C4'-P energy: -78.969
tors. eta vs tors. theta energy: -99.009
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: 7, replica: 4
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -1241.334660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.334660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.501958 (E_RNA)
where:
Base-Base interactions energy: -834.801
where: short stacking energy: -378.562
Base-Backbone interact. energy: -0.193
local terms energy: -407.508002
where:
bonds (distance) C4'-P energy: -70.727
bonds (distance) P-C4' energy: -87.193
flat angles C4'-P-C4' energy: -94.182
flat angles P-C4'-P energy: -54.835
tors. eta vs tors. theta energy: -100.570
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: 8, replica: 5
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -1219.435235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.109987 (E_RNA)
where:
Base-Base interactions energy: -815.397
where: short stacking energy: -354.228
Base-Backbone interact. energy: -0.804
local terms energy: -404.908153
where:
bonds (distance) C4'-P energy: -80.979
bonds (distance) P-C4' energy: -84.802
flat angles C4'-P-C4' energy: -88.547
flat angles P-C4'-P energy: -55.913
tors. eta vs tors. theta energy: -94.666
Dist. restrs. and SS energy: 1.675 (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: 6
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -1087.282817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.282817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.367259 (E_RNA)
where:
Base-Base interactions energy: -705.990
where: short stacking energy: -292.240
Base-Backbone interact. energy: -1.409
local terms energy: -381.967467
where:
bonds (distance) C4'-P energy: -90.796
bonds (distance) P-C4' energy: -80.029
flat angles C4'-P-C4' energy: -71.069
flat angles P-C4'-P energy: -56.535
tors. eta vs tors. theta energy: -83.539
Dist. restrs. and SS energy: 2.084 (S_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: 417
Temperature: 1.350000
Total energy: -1048.573968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.573968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.132565 (E_RNA)
where:
Base-Base interactions energy: -683.552
where: short stacking energy: -293.131
Base-Backbone interact. energy: 4.177
local terms energy: -371.757274
where:
bonds (distance) C4'-P energy: -77.966
bonds (distance) P-C4' energy: -78.258
flat angles C4'-P-C4' energy: -88.446
flat angles P-C4'-P energy: -47.081
tors. eta vs tors. theta energy: -80.006
Dist. restrs. and SS energy: 2.559 (S_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: 418
Temperature: 0.900000
Total energy: -1739.767688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1739.767688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.646539 (E_RNA)
where:
Base-Base interactions energy: -1199.622
where: short stacking energy: -520.798
Base-Backbone interact. energy: -0.745
local terms energy: -540.279159
where:
bonds (distance) C4'-P energy: -95.521
bonds (distance) P-C4' energy: -92.079
flat angles C4'-P-C4' energy: -112.244
flat angles P-C4'-P energy: -74.930
tors. eta vs tors. theta energy: -165.505
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: 2, replica: 8
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1676.372868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.372868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.287257 (E_RNA)
where:
Base-Base interactions energy: -1163.296
where: short stacking energy: -477.477
Base-Backbone interact. energy: 2.450
local terms energy: -516.441295
where:
bonds (distance) C4'-P energy: -89.044
bonds (distance) P-C4' energy: -98.482
flat angles C4'-P-C4' energy: -99.026
flat angles P-C4'-P energy: -77.997
tors. eta vs tors. theta energy: -151.892
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: 2
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1633.246659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.246659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.939143 (E_RNA)
where:
Base-Base interactions energy: -1117.536
where: short stacking energy: -493.048
Base-Backbone interact. energy: -0.726
local terms energy: -516.677456
where:
bonds (distance) C4'-P energy: -86.775
bonds (distance) P-C4' energy: -94.618
flat angles C4'-P-C4' energy: -102.785
flat angles P-C4'-P energy: -71.941
tors. eta vs tors. theta energy: -160.559
Dist. restrs. and SS energy: 1.692 (S_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: 418
Temperature: 1.050000
Total energy: -1571.907114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.907114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.960119 (E_RNA)
where:
Base-Base interactions energy: -1079.640
where: short stacking energy: -468.996
Base-Backbone interact. energy: 2.834
local terms energy: -496.154583
where:
bonds (distance) C4'-P energy: -81.347
bonds (distance) P-C4' energy: -94.670
flat angles C4'-P-C4' energy: -109.482
flat angles P-C4'-P energy: -67.497
tors. eta vs tors. theta energy: -143.159
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: 5, replica: 9
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1429.897940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.897940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.065038 (E_RNA)
where:
Base-Base interactions energy: -958.940
where: short stacking energy: -400.079
Base-Backbone interact. energy: -0.374
local terms energy: -471.751212
where:
bonds (distance) C4'-P energy: -86.412
bonds (distance) P-C4' energy: -88.152
flat angles C4'-P-C4' energy: -92.451
flat angles P-C4'-P energy: -72.064
tors. eta vs tors. theta energy: -132.673
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: 7
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -1277.536081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.536081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.696080 (E_RNA)
where:
Base-Base interactions energy: -869.281
where: short stacking energy: -381.168
Base-Backbone interact. energy: -0.319
local terms energy: -410.095800
where:
bonds (distance) C4'-P energy: -82.876
bonds (distance) P-C4' energy: -82.461
flat angles C4'-P-C4' energy: -83.469
flat angles P-C4'-P energy: -53.486
tors. eta vs tors. theta energy: -107.805
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: 7, replica: 4
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -1229.467641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.467641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.260363 (E_RNA)
where:
Base-Base interactions energy: -809.722
where: short stacking energy: -347.908
Base-Backbone interact. energy: -0.211
local terms energy: -421.327372
where:
bonds (distance) C4'-P energy: -93.061
bonds (distance) P-C4' energy: -90.291
flat angles C4'-P-C4' energy: -92.320
flat angles P-C4'-P energy: -55.684
tors. eta vs tors. theta energy: -89.971
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: 8, replica: 5
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -1222.819133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.819133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.666749 (E_RNA)
where:
Base-Base interactions energy: -808.692
where: short stacking energy: -328.235
Base-Backbone interact. energy: -2.167
local terms energy: -412.807731
where:
bonds (distance) C4'-P energy: -86.275
bonds (distance) P-C4' energy: -74.011
flat angles C4'-P-C4' energy: -88.726
flat angles P-C4'-P energy: -67.616
tors. eta vs tors. theta energy: -96.180
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: 9, replica: 1
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -1103.167663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.167663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.529960 (E_RNA)
where:
Base-Base interactions energy: -732.897
where: short stacking energy: -307.608
Base-Backbone interact. energy: -3.173
local terms energy: -368.460152
where:
bonds (distance) C4'-P energy: -68.977
bonds (distance) P-C4' energy: -70.639
flat angles C4'-P-C4' energy: -97.325
flat angles P-C4'-P energy: -51.314
tors. eta vs tors. theta energy: -80.205
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: 10, replica: 6
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -1063.425722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.425722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.410256 (E_RNA)
where:
Base-Base interactions energy: -688.023
where: short stacking energy: -288.619
Base-Backbone interact. energy: -0.932
local terms energy: -375.455204
where:
bonds (distance) C4'-P energy: -81.954
bonds (distance) P-C4' energy: -86.095
flat angles C4'-P-C4' energy: -77.593
flat angles P-C4'-P energy: -51.621
tors. eta vs tors. theta energy: -78.192
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: 1, replica: 3
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1744.443324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1744.443324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1745.464648 (E_RNA)
where:
Base-Base interactions energy: -1196.474
where: short stacking energy: -520.850
Base-Backbone interact. energy: 0.463
local terms energy: -549.453347
where:
bonds (distance) C4'-P energy: -94.312
bonds (distance) P-C4' energy: -100.239
flat angles C4'-P-C4' energy: -103.952
flat angles P-C4'-P energy: -85.087
tors. eta vs tors. theta energy: -165.863
Dist. restrs. and SS energy: 1.021 (S_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: 419
Temperature: 0.950000
Total energy: -1650.694012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.694012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.906491 (E_RNA)
where:
Base-Base interactions energy: -1137.715
where: short stacking energy: -506.192
Base-Backbone interact. energy: -1.699
local terms energy: -512.492789
where:
bonds (distance) C4'-P energy: -91.729
bonds (distance) P-C4' energy: -102.952
flat angles C4'-P-C4' energy: -107.712
flat angles P-C4'-P energy: -63.917
tors. eta vs tors. theta energy: -146.184
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: 3, replica: 2
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1590.911276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.911276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.347443 (E_RNA)
where:
Base-Base interactions energy: -1084.870
where: short stacking energy: -456.829
Base-Backbone interact. energy: -1.707
local terms energy: -505.769632
where:
bonds (distance) C4'-P energy: -88.553
bonds (distance) P-C4' energy: -101.644
flat angles C4'-P-C4' energy: -100.129
flat angles P-C4'-P energy: -74.806
tors. eta vs tors. theta energy: -140.638
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: 4, replica: 10
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1535.467894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.467894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.670437 (E_RNA)
where:
Base-Base interactions energy: -1044.686
where: short stacking energy: -481.437
Base-Backbone interact. energy: 5.668
local terms energy: -498.652371
where:
bonds (distance) C4'-P energy: -87.017
bonds (distance) P-C4' energy: -88.090
flat angles C4'-P-C4' energy: -104.754
flat angles P-C4'-P energy: -66.225
tors. eta vs tors. theta energy: -152.567
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: 5, replica: 9
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1448.929011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.929011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.813457 (E_RNA)
where:
Base-Base interactions energy: -986.398
where: short stacking energy: -433.866
Base-Backbone interact. energy: 0.181
local terms energy: -463.595857
where:
bonds (distance) C4'-P energy: -94.809
bonds (distance) P-C4' energy: -67.422
flat angles C4'-P-C4' energy: -103.794
flat angles P-C4'-P energy: -67.021
tors. eta vs tors. theta energy: -130.550
Dist. restrs. and SS energy: 0.884 (S_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: 419
Temperature: 1.150000
Total energy: -1257.126873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.126873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.509973 (E_RNA)
where:
Base-Base interactions energy: -814.180
where: short stacking energy: -358.885
Base-Backbone interact. energy: 2.674
local terms energy: -447.004194
where:
bonds (distance) C4'-P energy: -93.681
bonds (distance) P-C4' energy: -84.856
flat angles C4'-P-C4' energy: -95.912
flat angles P-C4'-P energy: -65.469
tors. eta vs tors. theta energy: -107.087
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: 7, replica: 4
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -1209.959478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.959478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.559814 (E_RNA)
where:
Base-Base interactions energy: -788.699
where: short stacking energy: -345.305
Base-Backbone interact. energy: -1.186
local terms energy: -421.674320
where:
bonds (distance) C4'-P energy: -75.717
bonds (distance) P-C4' energy: -84.159
flat angles C4'-P-C4' energy: -93.458
flat angles P-C4'-P energy: -66.060
tors. eta vs tors. theta energy: -102.280
Dist. restrs. and SS energy: 1.600 (S_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: 419
Temperature: 1.250000
Total energy: -1248.570693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.570693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.896987 (E_RNA)
where:
Base-Base interactions energy: -832.918
where: short stacking energy: -349.455
Base-Backbone interact. energy: -1.217
local terms energy: -415.761787
where:
bonds (distance) C4'-P energy: -93.310
bonds (distance) P-C4' energy: -70.250
flat angles C4'-P-C4' energy: -83.178
flat angles P-C4'-P energy: -74.720
tors. eta vs tors. theta energy: -94.304
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: 9, replica: 1
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -1104.372130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.372130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.506743 (E_RNA)
where:
Base-Base interactions energy: -715.474
where: short stacking energy: -301.591
Base-Backbone interact. energy: -0.264
local terms energy: -389.769050
where:
bonds (distance) C4'-P energy: -94.159
bonds (distance) P-C4' energy: -85.194
flat angles C4'-P-C4' energy: -78.058
flat angles P-C4'-P energy: -47.247
tors. eta vs tors. theta energy: -85.113
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: 6
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -1054.424814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.424814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.730752 (E_RNA)
where:
Base-Base interactions energy: -702.578
where: short stacking energy: -302.027
Base-Backbone interact. energy: -1.789
local terms energy: -352.363886
where:
bonds (distance) C4'-P energy: -67.193
bonds (distance) P-C4' energy: -81.849
flat angles C4'-P-C4' energy: -78.963
flat angles P-C4'-P energy: -47.189
tors. eta vs tors. theta energy: -77.170
Dist. restrs. and SS energy: 2.306 (S_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: 420
Temperature: 0.900000
Total energy: -1729.392624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.392624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.058289 (E_RNA)
where:
Base-Base interactions energy: -1185.488
where: short stacking energy: -521.465
Base-Backbone interact. energy: -1.361
local terms energy: -543.209297
where:
bonds (distance) C4'-P energy: -80.757
bonds (distance) P-C4' energy: -100.374
flat angles C4'-P-C4' energy: -122.310
flat angles P-C4'-P energy: -76.952
tors. eta vs tors. theta energy: -162.817
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: 2, replica: 8
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1678.051829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.051829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.026314 (E_RNA)
where:
Base-Base interactions energy: -1157.373
where: short stacking energy: -485.770
Base-Backbone interact. energy: 0.371
local terms energy: -522.025058
where:
bonds (distance) C4'-P energy: -84.804
bonds (distance) P-C4' energy: -99.560
flat angles C4'-P-C4' energy: -104.215
flat angles P-C4'-P energy: -80.023
tors. eta vs tors. theta energy: -153.423
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: 3, replica: 10
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1581.714006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.714006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.894082 (E_RNA)
where:
Base-Base interactions energy: -1078.855
where: short stacking energy: -465.914
Base-Backbone interact. energy: -0.296
local terms energy: -503.742745
where:
bonds (distance) C4'-P energy: -92.324
bonds (distance) P-C4' energy: -98.740
flat angles C4'-P-C4' energy: -106.247
flat angles P-C4'-P energy: -67.752
tors. eta vs tors. theta energy: -138.679
Dist. restrs. and SS energy: 1.180 (S_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: -1555.456660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.456660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.403943 (E_RNA)
where:
Base-Base interactions energy: -1049.937
where: short stacking energy: -464.722
Base-Backbone interact. energy: -2.336
local terms energy: -504.130486
where:
bonds (distance) C4'-P energy: -90.507
bonds (distance) P-C4' energy: -95.365
flat angles C4'-P-C4' energy: -106.632
flat angles P-C4'-P energy: -70.415
tors. eta vs tors. theta energy: -141.212
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: 5, replica: 9
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1401.673689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.673689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.798769 (E_RNA)
where:
Base-Base interactions energy: -939.668
where: short stacking energy: -402.865
Base-Backbone interact. energy: -0.807
local terms energy: -462.323825
where:
bonds (distance) C4'-P energy: -81.741
bonds (distance) P-C4' energy: -87.236
flat angles C4'-P-C4' energy: -98.665
flat angles P-C4'-P energy: -69.440
tors. eta vs tors. theta energy: -125.241
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: 7
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1313.408032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.408032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.207203 (E_RNA)
where:
Base-Base interactions energy: -877.090
where: short stacking energy: -392.776
Base-Backbone interact. energy: 1.750
local terms energy: -439.867067
where:
bonds (distance) C4'-P energy: -86.051
bonds (distance) P-C4' energy: -92.976
flat angles C4'-P-C4' energy: -88.261
flat angles P-C4'-P energy: -58.434
tors. eta vs tors. theta energy: -114.145
Dist. restrs. and SS energy: 1.799 (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: 4
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -1198.517452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.517452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.650110 (E_RNA)
where:
Base-Base interactions energy: -790.427
where: short stacking energy: -366.064
Base-Backbone interact. energy: -0.615
local terms energy: -409.608207
where:
bonds (distance) C4'-P energy: -82.826
bonds (distance) P-C4' energy: -84.560
flat angles C4'-P-C4' energy: -88.384
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -107.506
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: 5
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -1254.868064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.868064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.179474 (E_RNA)
where:
Base-Base interactions energy: -852.057
where: short stacking energy: -373.543
Base-Backbone interact. energy: -1.662
local terms energy: -402.460416
where:
bonds (distance) C4'-P energy: -81.227
bonds (distance) P-C4' energy: -74.360
flat angles C4'-P-C4' energy: -91.634
flat angles P-C4'-P energy: -50.800
tors. eta vs tors. theta energy: -104.440
Dist. restrs. and SS energy: 1.311 (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: 6
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -1084.082438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.082438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.338275 (E_RNA)
where:
Base-Base interactions energy: -741.677
where: short stacking energy: -316.948
Base-Backbone interact. energy: -1.730
local terms energy: -341.930880
where:
bonds (distance) C4'-P energy: -80.138
bonds (distance) P-C4' energy: -60.834
flat angles C4'-P-C4' energy: -66.748
flat angles P-C4'-P energy: -59.046
tors. eta vs tors. theta energy: -75.165
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: 10, replica: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -1076.996530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.996530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.819148 (E_RNA)
where:
Base-Base interactions energy: -712.168
where: short stacking energy: -308.403
Base-Backbone interact. energy: -2.006
local terms energy: -364.645448
where:
bonds (distance) C4'-P energy: -78.478
bonds (distance) P-C4' energy: -80.529
flat angles C4'-P-C4' energy: -73.858
flat angles P-C4'-P energy: -50.534
tors. eta vs tors. theta energy: -81.245
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: 3
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1740.346838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1740.346838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.428337 (E_RNA)
where:
Base-Base interactions energy: -1177.632
where: short stacking energy: -527.390
Base-Backbone interact. energy: -1.034
local terms energy: -562.762016
where:
bonds (distance) C4'-P energy: -98.579
bonds (distance) P-C4' energy: -98.123
flat angles C4'-P-C4' energy: -114.594
flat angles P-C4'-P energy: -81.247
tors. eta vs tors. theta energy: -170.219
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: 2, replica: 8
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1650.896222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.896222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.014578 (E_RNA)
where:
Base-Base interactions energy: -1120.071
where: short stacking energy: -450.931
Base-Backbone interact. energy: -1.229
local terms energy: -531.715131
where:
bonds (distance) C4'-P energy: -103.162
bonds (distance) P-C4' energy: -97.194
flat angles C4'-P-C4' energy: -115.707
flat angles P-C4'-P energy: -69.802
tors. eta vs tors. theta energy: -145.851
Dist. restrs. and SS energy: 2.118 (S_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: 421
Temperature: 1.000000
Total energy: -1614.776013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.776013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.233995 (E_RNA)
where:
Base-Base interactions energy: -1106.441
where: short stacking energy: -486.146
Base-Backbone interact. energy: -0.920
local terms energy: -508.873034
where:
bonds (distance) C4'-P energy: -71.730
bonds (distance) P-C4' energy: -94.984
flat angles C4'-P-C4' energy: -111.154
flat angles P-C4'-P energy: -72.235
tors. eta vs tors. theta energy: -158.769
Dist. restrs. and SS energy: 1.458 (S_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: 421
Temperature: 1.050000
Total energy: -1492.575051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.575051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.261572 (E_RNA)
where:
Base-Base interactions energy: -1010.059
where: short stacking energy: -432.925
Base-Backbone interact. energy: -1.481
local terms energy: -481.721597
where:
bonds (distance) C4'-P energy: -84.580
bonds (distance) P-C4' energy: -92.143
flat angles C4'-P-C4' energy: -101.259
flat angles P-C4'-P energy: -71.535
tors. eta vs tors. theta energy: -132.205
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: 5, replica: 9
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1428.253438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.253438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.389782 (E_RNA)
where:
Base-Base interactions energy: -961.416
where: short stacking energy: -415.217
Base-Backbone interact. energy: -1.312
local terms energy: -468.661850
where:
bonds (distance) C4'-P energy: -91.384
bonds (distance) P-C4' energy: -83.412
flat angles C4'-P-C4' energy: -108.396
flat angles P-C4'-P energy: -68.668
tors. eta vs tors. theta energy: -116.801
Dist. restrs. and SS energy: 3.136 (S_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: 421
Temperature: 1.150000
Total energy: -1257.065495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.065495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.130457 (E_RNA)
where:
Base-Base interactions energy: -799.706
where: short stacking energy: -371.422
Base-Backbone interact. energy: 1.531
local terms energy: -459.955731
where:
bonds (distance) C4'-P energy: -98.507
bonds (distance) P-C4' energy: -91.260
flat angles C4'-P-C4' energy: -99.904
flat angles P-C4'-P energy: -65.527
tors. eta vs tors. theta energy: -104.758
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: 7
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -1229.724629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.724629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.291234 (E_RNA)
where:
Base-Base interactions energy: -823.173
where: short stacking energy: -360.560
Base-Backbone interact. energy: -1.318
local terms energy: -406.800126
where:
bonds (distance) C4'-P energy: -72.789
bonds (distance) P-C4' energy: -78.167
flat angles C4'-P-C4' energy: -87.505
flat angles P-C4'-P energy: -67.546
tors. eta vs tors. theta energy: -100.793
Dist. restrs. and SS energy: 1.567 (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: 5
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -1190.457407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.457407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.637019 (E_RNA)
where:
Base-Base interactions energy: -796.291
where: short stacking energy: -328.572
Base-Backbone interact. energy: -0.272
local terms energy: -395.074062
where:
bonds (distance) C4'-P energy: -81.428
bonds (distance) P-C4' energy: -66.966
flat angles C4'-P-C4' energy: -85.392
flat angles P-C4'-P energy: -52.452
tors. eta vs tors. theta energy: -108.836
Dist. restrs. and SS energy: 1.180 (S_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: 421
Temperature: 1.300000
Total energy: -1086.080313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.080313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.617228 (E_RNA)
where:
Base-Base interactions energy: -695.372
where: short stacking energy: -310.941
Base-Backbone interact. energy: 1.009
local terms energy: -393.254280
where:
bonds (distance) C4'-P energy: -77.377
bonds (distance) P-C4' energy: -86.621
flat angles C4'-P-C4' energy: -98.688
flat angles P-C4'-P energy: -57.563
tors. eta vs tors. theta energy: -73.005
Dist. restrs. and SS energy: 1.537 (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: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -1071.614266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.614266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.612391 (E_RNA)
where:
Base-Base interactions energy: -698.162
where: short stacking energy: -290.518
Base-Backbone interact. energy: -0.638
local terms energy: -374.812437
where:
bonds (distance) C4'-P energy: -84.114
bonds (distance) P-C4' energy: -86.476
flat angles C4'-P-C4' energy: -75.289
flat angles P-C4'-P energy: -59.043
tors. eta vs tors. theta energy: -69.891
Dist. restrs. and SS energy: 1.998 (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: 3
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1771.031409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.031409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.585364 (E_RNA)
where:
Base-Base interactions energy: -1212.414
where: short stacking energy: -518.343
Base-Backbone interact. energy: -2.336
local terms energy: -557.835008
where:
bonds (distance) C4'-P energy: -109.102
bonds (distance) P-C4' energy: -89.055
flat angles C4'-P-C4' energy: -117.020
flat angles P-C4'-P energy: -78.053
tors. eta vs tors. theta energy: -164.604
Dist. restrs. and SS energy: 1.554 (S_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: 422
Temperature: 0.950000
Total energy: -1638.290530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.290530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.453354 (E_RNA)
where:
Base-Base interactions energy: -1136.682
where: short stacking energy: -489.646
Base-Backbone interact. energy: 0.611
local terms energy: -503.382581
where:
bonds (distance) C4'-P energy: -89.203
bonds (distance) P-C4' energy: -106.284
flat angles C4'-P-C4' energy: -107.404
flat angles P-C4'-P energy: -51.246
tors. eta vs tors. theta energy: -149.246
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: 3, replica: 10
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1635.857557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.857557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.436886 (E_RNA)
where:
Base-Base interactions energy: -1109.168
where: short stacking energy: -504.468
Base-Backbone interact. energy: -2.900
local terms energy: -525.369709
where:
bonds (distance) C4'-P energy: -91.123
bonds (distance) P-C4' energy: -99.870
flat angles C4'-P-C4' energy: -106.344
flat angles P-C4'-P energy: -68.490
tors. eta vs tors. theta energy: -159.543
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: 4, replica: 2
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1551.065792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.065792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.306472 (E_RNA)
where:
Base-Base interactions energy: -1050.752
where: short stacking energy: -453.764
Base-Backbone interact. energy: -1.634
local terms energy: -499.920720
where:
bonds (distance) C4'-P energy: -101.708
bonds (distance) P-C4' energy: -96.533
flat angles C4'-P-C4' energy: -96.353
flat angles P-C4'-P energy: -67.068
tors. eta vs tors. theta energy: -138.258
Dist. restrs. and SS energy: 1.241 (S_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: 422
Temperature: 1.100000
Total energy: -1425.086491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.086491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.985923 (E_RNA)
where:
Base-Base interactions energy: -971.148
where: short stacking energy: -400.689
Base-Backbone interact. energy: -0.064
local terms energy: -454.773902
where:
bonds (distance) C4'-P energy: -87.021
bonds (distance) P-C4' energy: -86.625
flat angles C4'-P-C4' energy: -96.901
flat angles P-C4'-P energy: -62.269
tors. eta vs tors. theta energy: -121.959
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: 4
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -1224.744430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.744430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.673118 (E_RNA)
where:
Base-Base interactions energy: -793.991
where: short stacking energy: -358.593
Base-Backbone interact. energy: 0.465
local terms energy: -433.147129
where:
bonds (distance) C4'-P energy: -81.744
bonds (distance) P-C4' energy: -86.210
flat angles C4'-P-C4' energy: -96.134
flat angles P-C4'-P energy: -60.047
tors. eta vs tors. theta energy: -109.012
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: 7, replica: 7
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -1241.219166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.219166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.581840 (E_RNA)
where:
Base-Base interactions energy: -845.413
where: short stacking energy: -361.299
Base-Backbone interact. energy: -0.038
local terms energy: -398.131330
where:
bonds (distance) C4'-P energy: -63.446
bonds (distance) P-C4' energy: -89.949
flat angles C4'-P-C4' energy: -91.899
flat angles P-C4'-P energy: -57.277
tors. eta vs tors. theta energy: -95.560
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: 8, replica: 5
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -1227.472487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.703155 (E_RNA)
where:
Base-Base interactions energy: -817.171
where: short stacking energy: -339.765
Base-Backbone interact. energy: -1.816
local terms energy: -409.716841
where:
bonds (distance) C4'-P energy: -74.120
bonds (distance) P-C4' energy: -90.879
flat angles C4'-P-C4' energy: -94.349
flat angles P-C4'-P energy: -50.944
tors. eta vs tors. theta energy: -99.426
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: 9, replica: 1
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -1092.447455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.447455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.061422 (E_RNA)
where:
Base-Base interactions energy: -722.040
where: short stacking energy: -323.482
Base-Backbone interact. energy: 5.083
local terms energy: -378.104494
where:
bonds (distance) C4'-P energy: -73.985
bonds (distance) P-C4' energy: -86.242
flat angles C4'-P-C4' energy: -77.878
flat angles P-C4'-P energy: -60.447
tors. eta vs tors. theta energy: -79.554
Dist. restrs. and SS energy: 2.614 (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: 6
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -1033.379222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.379222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.694807 (E_RNA)
where:
Base-Base interactions energy: -685.262
where: short stacking energy: -289.197
Base-Backbone interact. energy: 0.340
local terms energy: -350.772530
where:
bonds (distance) C4'-P energy: -81.141
bonds (distance) P-C4' energy: -74.806
flat angles C4'-P-C4' energy: -76.999
flat angles P-C4'-P energy: -41.277
tors. eta vs tors. theta energy: -76.549
Dist. restrs. and SS energy: 2.316 (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: 3
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1763.898029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.898029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.075943 (E_RNA)
where:
Base-Base interactions energy: -1211.126
where: short stacking energy: -528.296
Base-Backbone interact. energy: 2.308
local terms energy: -556.257751
where:
bonds (distance) C4'-P energy: -102.965
bonds (distance) P-C4' energy: -93.082
flat angles C4'-P-C4' energy: -108.326
flat angles P-C4'-P energy: -86.418
tors. eta vs tors. theta energy: -165.467
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: 2, replica: 8
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1681.314352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.314352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.651644 (E_RNA)
where:
Base-Base interactions energy: -1150.681
where: short stacking energy: -507.522
Base-Backbone interact. energy: -0.508
local terms energy: -531.462625
where:
bonds (distance) C4'-P energy: -98.344
bonds (distance) P-C4' energy: -96.935
flat angles C4'-P-C4' energy: -110.242
flat angles P-C4'-P energy: -66.433
tors. eta vs tors. theta energy: -159.509
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: 3, replica: 10
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1562.979355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.979355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.798762 (E_RNA)
where:
Base-Base interactions energy: -1069.778
where: short stacking energy: -464.980
Base-Backbone interact. energy: -0.315
local terms energy: -495.705371
where:
bonds (distance) C4'-P energy: -92.773
bonds (distance) P-C4' energy: -92.898
flat angles C4'-P-C4' energy: -104.795
flat angles P-C4'-P energy: -63.468
tors. eta vs tors. theta energy: -141.771
Dist. restrs. and SS energy: 2.819 (S_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: 423
Temperature: 1.050000
Total energy: -1547.378933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.378933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.164108 (E_RNA)
where:
Base-Base interactions energy: -1053.423
where: short stacking energy: -466.293
Base-Backbone interact. energy: 1.086
local terms energy: -496.827115
where:
bonds (distance) C4'-P energy: -96.092
bonds (distance) P-C4' energy: -83.404
flat angles C4'-P-C4' energy: -106.247
flat angles P-C4'-P energy: -69.094
tors. eta vs tors. theta energy: -141.991
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: 5, replica: 9
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1362.337079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.337079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.285179 (E_RNA)
where:
Base-Base interactions energy: -916.417
where: short stacking energy: -394.672
Base-Backbone interact. energy: -1.378
local terms energy: -445.489684
where:
bonds (distance) C4'-P energy: -89.741
bonds (distance) P-C4' energy: -80.379
flat angles C4'-P-C4' energy: -92.707
flat angles P-C4'-P energy: -66.357
tors. eta vs tors. theta energy: -116.306
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: 7
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1248.430595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.430595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.128937 (E_RNA)
where:
Base-Base interactions energy: -823.184
where: short stacking energy: -349.452
Base-Backbone interact. energy: -1.528
local terms energy: -425.417310
where:
bonds (distance) C4'-P energy: -86.214
bonds (distance) P-C4' energy: -90.090
flat angles C4'-P-C4' energy: -86.707
flat angles P-C4'-P energy: -61.369
tors. eta vs tors. theta energy: -101.038
Dist. restrs. and SS energy: 1.698 (S_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: 423
Temperature: 1.200000
Total energy: -1199.047145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.047145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.273026 (E_RNA)
where:
Base-Base interactions energy: -792.795
where: short stacking energy: -351.695
Base-Backbone interact. energy: -0.238
local terms energy: -407.239290
where:
bonds (distance) C4'-P energy: -71.671
bonds (distance) P-C4' energy: -79.118
flat angles C4'-P-C4' energy: -98.326
flat angles P-C4'-P energy: -52.653
tors. eta vs tors. theta energy: -105.471
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: 8, replica: 5
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -1229.504520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.504520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.629916 (E_RNA)
where:
Base-Base interactions energy: -836.213
where: short stacking energy: -351.794
Base-Backbone interact. energy: -0.644
local terms energy: -394.772859
where:
bonds (distance) C4'-P energy: -81.190
bonds (distance) P-C4' energy: -97.759
flat angles C4'-P-C4' energy: -81.298
flat angles P-C4'-P energy: -43.807
tors. eta vs tors. theta energy: -90.718
Dist. restrs. and SS energy: 2.125 (S_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: 423
Temperature: 1.300000
Total energy: -1040.786831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.786831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.127692 (E_RNA)
where:
Base-Base interactions energy: -695.128
where: short stacking energy: -299.611
Base-Backbone interact. energy: -0.467
local terms energy: -346.532539
where:
bonds (distance) C4'-P energy: -78.483
bonds (distance) P-C4' energy: -72.130
flat angles C4'-P-C4' energy: -76.450
flat angles P-C4'-P energy: -53.562
tors. eta vs tors. theta energy: -65.907
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: 10, replica: 6
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -1030.200981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.200981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.692766 (E_RNA)
where:
Base-Base interactions energy: -680.829
where: short stacking energy: -271.402
Base-Backbone interact. energy: -1.056
local terms energy: -351.807930
where:
bonds (distance) C4'-P energy: -78.741
bonds (distance) P-C4' energy: -92.961
flat angles C4'-P-C4' energy: -74.269
flat angles P-C4'-P energy: -54.347
tors. eta vs tors. theta energy: -51.489
Dist. restrs. and SS energy: 3.492 (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: 3
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1775.577998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.577998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.481066 (E_RNA)
where:
Base-Base interactions energy: -1230.125
where: short stacking energy: -529.267
Base-Backbone interact. energy: -1.518
local terms energy: -544.837558
where:
bonds (distance) C4'-P energy: -90.855
bonds (distance) P-C4' energy: -94.616
flat angles C4'-P-C4' energy: -115.729
flat angles P-C4'-P energy: -75.604
tors. eta vs tors. theta energy: -168.033
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: 424
Temperature: 0.950000
Total energy: -1678.112939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.988080 (E_RNA)
where:
Base-Base interactions energy: -1154.660
where: short stacking energy: -494.501
Base-Backbone interact. energy: 0.682
local terms energy: -525.009896
where:
bonds (distance) C4'-P energy: -101.496
bonds (distance) P-C4' energy: -99.733
flat angles C4'-P-C4' energy: -111.311
flat angles P-C4'-P energy: -62.968
tors. eta vs tors. theta energy: -149.502
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: 2
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1604.197460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.197460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.172502 (E_RNA)
where:
Base-Base interactions energy: -1072.825
where: short stacking energy: -491.779
Base-Backbone interact. energy: -0.606
local terms energy: -531.741960
where:
bonds (distance) C4'-P energy: -105.471
bonds (distance) P-C4' energy: -98.161
flat angles C4'-P-C4' energy: -105.848
flat angles P-C4'-P energy: -72.821
tors. eta vs tors. theta energy: -149.441
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: 4, replica: 10
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1513.707948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.707948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.203502 (E_RNA)
where:
Base-Base interactions energy: -1016.028
where: short stacking energy: -434.798
Base-Backbone interact. energy: -0.666
local terms energy: -497.509588
where:
bonds (distance) C4'-P energy: -97.868
bonds (distance) P-C4' energy: -95.772
flat angles C4'-P-C4' energy: -108.460
flat angles P-C4'-P energy: -63.887
tors. eta vs tors. theta energy: -131.522
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: 9
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1327.049951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.049951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.046382 (E_RNA)
where:
Base-Base interactions energy: -874.833
where: short stacking energy: -374.816
Base-Backbone interact. energy: -1.601
local terms energy: -451.613266
where:
bonds (distance) C4'-P energy: -94.395
bonds (distance) P-C4' energy: -87.780
flat angles C4'-P-C4' energy: -107.789
flat angles P-C4'-P energy: -51.144
tors. eta vs tors. theta energy: -110.505
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: 7
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -1243.402759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.402759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.943722 (E_RNA)
where:
Base-Base interactions energy: -819.172
where: short stacking energy: -342.126
Base-Backbone interact. energy: -0.656
local terms energy: -424.115949
where:
bonds (distance) C4'-P energy: -93.467
bonds (distance) P-C4' energy: -92.079
flat angles C4'-P-C4' energy: -86.850
flat angles P-C4'-P energy: -56.341
tors. eta vs tors. theta energy: -95.378
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: 7, replica: 5
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -1218.145696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.145696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.040215 (E_RNA)
where:
Base-Base interactions energy: -822.093
where: short stacking energy: -349.769
Base-Backbone interact. energy: 1.040
local terms energy: -397.987352
where:
bonds (distance) C4'-P energy: -88.424
bonds (distance) P-C4' energy: -77.389
flat angles C4'-P-C4' energy: -74.741
flat angles P-C4'-P energy: -61.180
tors. eta vs tors. theta energy: -96.253
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: 8, replica: 4
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -1161.648890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.648890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.328998 (E_RNA)
where:
Base-Base interactions energy: -766.969
where: short stacking energy: -328.124
Base-Backbone interact. energy: -2.518
local terms energy: -393.841889
where:
bonds (distance) C4'-P energy: -76.237
bonds (distance) P-C4' energy: -88.890
flat angles C4'-P-C4' energy: -85.902
flat angles P-C4'-P energy: -60.575
tors. eta vs tors. theta energy: -82.239
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: 9, replica: 6
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -1070.840340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.840340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.974883 (E_RNA)
where:
Base-Base interactions energy: -698.916
where: short stacking energy: -294.252
Base-Backbone interact. energy: 0.143
local terms energy: -373.202253
where:
bonds (distance) C4'-P energy: -88.010
bonds (distance) P-C4' energy: -75.141
flat angles C4'-P-C4' energy: -86.496
flat angles P-C4'-P energy: -41.109
tors. eta vs tors. theta energy: -82.447
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: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -1036.687925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.687925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.800735 (E_RNA)
where:
Base-Base interactions energy: -664.856
where: short stacking energy: -282.674
Base-Backbone interact. energy: -0.019
local terms energy: -372.925860
where:
bonds (distance) C4'-P energy: -77.747
bonds (distance) P-C4' energy: -89.292
flat angles C4'-P-C4' energy: -79.077
flat angles P-C4'-P energy: -55.719
tors. eta vs tors. theta energy: -71.091
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: 1, replica: 3
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1762.792466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.792466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.848184 (E_RNA)
where:
Base-Base interactions energy: -1197.172
where: short stacking energy: -515.216
Base-Backbone interact. energy: -2.821
local terms energy: -563.855579
where:
bonds (distance) C4'-P energy: -112.860
bonds (distance) P-C4' energy: -102.419
flat angles C4'-P-C4' energy: -111.047
flat angles P-C4'-P energy: -76.341
tors. eta vs tors. theta energy: -161.188
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: 2, replica: 8
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1682.027478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.027478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.585843 (E_RNA)
where:
Base-Base interactions energy: -1153.133
where: short stacking energy: -491.480
Base-Backbone interact. energy: 0.119
local terms energy: -529.572022
where:
bonds (distance) C4'-P energy: -100.692
bonds (distance) P-C4' energy: -92.669
flat angles C4'-P-C4' energy: -106.998
flat angles P-C4'-P energy: -71.066
tors. eta vs tors. theta energy: -158.147
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: 3, replica: 2
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1582.707110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.707110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.499555 (E_RNA)
where:
Base-Base interactions energy: -1064.956
where: short stacking energy: -455.881
Base-Backbone interact. energy: 1.552
local terms energy: -521.095756
where:
bonds (distance) C4'-P energy: -93.447
bonds (distance) P-C4' energy: -99.938
flat angles C4'-P-C4' energy: -105.538
flat angles P-C4'-P energy: -75.051
tors. eta vs tors. theta energy: -147.122
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: 4, replica: 9
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1448.455988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.455988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.640090 (E_RNA)
where:
Base-Base interactions energy: -956.275
where: short stacking energy: -417.680
Base-Backbone interact. energy: 0.312
local terms energy: -494.677419
where:
bonds (distance) C4'-P energy: -89.420
bonds (distance) P-C4' energy: -103.896
flat angles C4'-P-C4' energy: -106.246
flat angles P-C4'-P energy: -68.718
tors. eta vs tors. theta energy: -126.398
Dist. restrs. and SS energy: 2.184 (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: 10
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1432.854193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.854193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.198076 (E_RNA)
where:
Base-Base interactions energy: -965.766
where: short stacking energy: -413.685
Base-Backbone interact. energy: -0.853
local terms energy: -466.579568
where:
bonds (distance) C4'-P energy: -73.432
bonds (distance) P-C4' energy: -90.495
flat angles C4'-P-C4' energy: -102.986
flat angles P-C4'-P energy: -79.511
tors. eta vs tors. theta energy: -120.155
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: 6, replica: 5
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -1302.797432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.797432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.313516 (E_RNA)
where:
Base-Base interactions energy: -884.327
where: short stacking energy: -397.573
Base-Backbone interact. energy: -1.276
local terms energy: -418.709896
where:
bonds (distance) C4'-P energy: -91.194
bonds (distance) P-C4' energy: -73.346
flat angles C4'-P-C4' energy: -93.471
flat angles P-C4'-P energy: -55.499
tors. eta vs tors. theta energy: -105.199
Dist. restrs. and SS energy: 1.516 (S_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: -1231.949010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.949010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.823042 (E_RNA)
where:
Base-Base interactions energy: -816.721
where: short stacking energy: -347.484
Base-Backbone interact. energy: -1.012
local terms energy: -415.090510
where:
bonds (distance) C4'-P energy: -76.003
bonds (distance) P-C4' energy: -90.083
flat angles C4'-P-C4' energy: -94.244
flat angles P-C4'-P energy: -62.849
tors. eta vs tors. theta energy: -91.911
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: 8, replica: 4
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -1135.814706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.814706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.569070 (E_RNA)
where:
Base-Base interactions energy: -758.365
where: short stacking energy: -323.129
Base-Backbone interact. energy: 3.363
local terms energy: -382.566793
where:
bonds (distance) C4'-P energy: -81.624
bonds (distance) P-C4' energy: -83.542
flat angles C4'-P-C4' energy: -76.560
flat angles P-C4'-P energy: -53.932
tors. eta vs tors. theta energy: -86.908
Dist. restrs. and SS energy: 1.754 (S_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: 425
Temperature: 1.300000
Total energy: -1059.296336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.296336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.758035 (E_RNA)
where:
Base-Base interactions energy: -706.395
where: short stacking energy: -315.821
Base-Backbone interact. energy: -1.210
local terms energy: -353.153666
where:
bonds (distance) C4'-P energy: -72.919
bonds (distance) P-C4' energy: -57.849
flat angles C4'-P-C4' energy: -96.754
flat angles P-C4'-P energy: -51.877
tors. eta vs tors. theta energy: -73.755
Dist. restrs. and SS energy: 1.462 (S_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: 425
Temperature: 1.350000
Total energy: -1071.899467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.899467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.661909 (E_RNA)
where:
Base-Base interactions energy: -706.771
where: short stacking energy: -302.888
Base-Backbone interact. energy: 1.216
local terms energy: -367.106715
where:
bonds (distance) C4'-P energy: -70.610
bonds (distance) P-C4' energy: -86.747
flat angles C4'-P-C4' energy: -69.319
flat angles P-C4'-P energy: -59.710
tors. eta vs tors. theta energy: -80.721
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: 1, replica: 3
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1786.007024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1786.007024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1786.791148 (E_RNA)
where:
Base-Base interactions energy: -1236.614
where: short stacking energy: -528.438
Base-Backbone interact. energy: -1.844
local terms energy: -548.333046
where:
bonds (distance) C4'-P energy: -92.819
bonds (distance) P-C4' energy: -97.629
flat angles C4'-P-C4' energy: -113.195
flat angles P-C4'-P energy: -77.995
tors. eta vs tors. theta energy: -166.695
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: 2, replica: 8
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1665.759308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.759308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.851290 (E_RNA)
where:
Base-Base interactions energy: -1155.396
where: short stacking energy: -510.372
Base-Backbone interact. energy: 0.250
local terms energy: -512.705049
where:
bonds (distance) C4'-P energy: -94.759
bonds (distance) P-C4' energy: -85.124
flat angles C4'-P-C4' energy: -106.638
flat angles P-C4'-P energy: -77.373
tors. eta vs tors. theta energy: -148.811
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: 3, replica: 2
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1586.381182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.381182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.812199 (E_RNA)
where:
Base-Base interactions energy: -1081.596
where: short stacking energy: -479.357
Base-Backbone interact. energy: -0.930
local terms energy: -505.286261
where:
bonds (distance) C4'-P energy: -84.738
bonds (distance) P-C4' energy: -92.517
flat angles C4'-P-C4' energy: -105.501
flat angles P-C4'-P energy: -75.303
tors. eta vs tors. theta energy: -147.227
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: 4, replica: 9
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1457.778570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.778570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.060079 (E_RNA)
where:
Base-Base interactions energy: -983.579
where: short stacking energy: -420.310
Base-Backbone interact. energy: 0.633
local terms energy: -476.113969
where:
bonds (distance) C4'-P energy: -85.958
bonds (distance) P-C4' energy: -105.188
flat angles C4'-P-C4' energy: -98.866
flat angles P-C4'-P energy: -73.048
tors. eta vs tors. theta energy: -113.055
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: 5, replica: 10
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1429.063134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.063134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.021600 (E_RNA)
where:
Base-Base interactions energy: -965.853
where: short stacking energy: -406.761
Base-Backbone interact. energy: -1.092
local terms energy: -463.076905
where:
bonds (distance) C4'-P energy: -92.579
bonds (distance) P-C4' energy: -87.087
flat angles C4'-P-C4' energy: -100.029
flat angles P-C4'-P energy: -65.655
tors. eta vs tors. theta energy: -117.726
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: 6, replica: 5
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -1292.599533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.599533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.008732 (E_RNA)
where:
Base-Base interactions energy: -853.362
where: short stacking energy: -379.951
Base-Backbone interact. energy: -0.887
local terms energy: -439.760172
where:
bonds (distance) C4'-P energy: -87.842
bonds (distance) P-C4' energy: -86.224
flat angles C4'-P-C4' energy: -90.045
flat angles P-C4'-P energy: -65.038
tors. eta vs tors. theta energy: -110.612
Dist. restrs. and SS energy: 1.409 (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: 426
Temperature: 1.200000
Total energy: -1183.234343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.234343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.143576 (E_RNA)
where:
Base-Base interactions energy: -789.360
where: short stacking energy: -316.566
Base-Backbone interact. energy: 3.777
local terms energy: -398.560424
where:
bonds (distance) C4'-P energy: -86.335
bonds (distance) P-C4' energy: -82.836
flat angles C4'-P-C4' energy: -87.718
flat angles P-C4'-P energy: -54.362
tors. eta vs tors. theta energy: -87.310
Dist. restrs. and SS energy: 0.909 (S_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: 426
Temperature: 1.250000
Total energy: -1172.244771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.244771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.561600 (E_RNA)
where:
Base-Base interactions energy: -778.014
where: short stacking energy: -339.387
Base-Backbone interact. energy: 0.116
local terms energy: -395.663668
where:
bonds (distance) C4'-P energy: -80.640
bonds (distance) P-C4' energy: -91.816
flat angles C4'-P-C4' energy: -84.215
flat angles P-C4'-P energy: -51.567
tors. eta vs tors. theta energy: -87.426
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: 9, replica: 1
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -1093.385208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.385208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.107338 (E_RNA)
where:
Base-Base interactions energy: -733.650
where: short stacking energy: -322.929
Base-Backbone interact. energy: -0.101
local terms energy: -362.356077
where:
bonds (distance) C4'-P energy: -64.910
bonds (distance) P-C4' energy: -66.827
flat angles C4'-P-C4' energy: -84.656
flat angles P-C4'-P energy: -56.885
tors. eta vs tors. theta energy: -89.079
Dist. restrs. and SS energy: 2.722 (S_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: 426
Temperature: 1.350000
Total energy: -1065.784429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.784429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.122397 (E_RNA)
where:
Base-Base interactions energy: -677.568
where: short stacking energy: -290.363
Base-Backbone interact. energy: -0.384
local terms energy: -389.169535
where:
bonds (distance) C4'-P energy: -70.530
bonds (distance) P-C4' energy: -87.795
flat angles C4'-P-C4' energy: -87.632
flat angles P-C4'-P energy: -66.765
tors. eta vs tors. theta energy: -76.447
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: 1, replica: 3
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1779.349663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1779.349663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1780.624428 (E_RNA)
where:
Base-Base interactions energy: -1229.999
where: short stacking energy: -542.165
Base-Backbone interact. energy: 0.707
local terms energy: -551.332369
where:
bonds (distance) C4'-P energy: -92.518
bonds (distance) P-C4' energy: -97.364
flat angles C4'-P-C4' energy: -114.682
flat angles P-C4'-P energy: -75.497
tors. eta vs tors. theta energy: -171.270
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: 2, replica: 8
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1675.420654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.420654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.812932 (E_RNA)
where:
Base-Base interactions energy: -1138.946
where: short stacking energy: -503.032
Base-Backbone interact. energy: -1.709
local terms energy: -536.158203
where:
bonds (distance) C4'-P energy: -97.902
bonds (distance) P-C4' energy: -87.003
flat angles C4'-P-C4' energy: -118.401
flat angles P-C4'-P energy: -76.249
tors. eta vs tors. theta energy: -156.602
Dist. restrs. and SS energy: 1.392 (S_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: 427
Temperature: 1.000000
Total energy: -1575.703721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.703721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.858266 (E_RNA)
where:
Base-Base interactions energy: -1074.898
where: short stacking energy: -459.827
Base-Backbone interact. energy: 2.537
local terms energy: -504.497243
where:
bonds (distance) C4'-P energy: -98.294
bonds (distance) P-C4' energy: -103.122
flat angles C4'-P-C4' energy: -105.640
flat angles P-C4'-P energy: -65.051
tors. eta vs tors. theta energy: -132.389
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: 9
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1455.344975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.344975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.778496 (E_RNA)
where:
Base-Base interactions energy: -984.988
where: short stacking energy: -419.394
Base-Backbone interact. energy: -1.409
local terms energy: -470.381512
where:
bonds (distance) C4'-P energy: -79.617
bonds (distance) P-C4' energy: -100.330
flat angles C4'-P-C4' energy: -96.586
flat angles P-C4'-P energy: -67.251
tors. eta vs tors. theta energy: -126.597
Dist. restrs. and SS energy: 1.434 (S_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: 427
Temperature: 1.100000
Total energy: -1409.829371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.829371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.352116 (E_RNA)
where:
Base-Base interactions energy: -953.160
where: short stacking energy: -405.935
Base-Backbone interact. energy: 1.258
local terms energy: -458.450350
where:
bonds (distance) C4'-P energy: -75.749
bonds (distance) P-C4' energy: -88.290
flat angles C4'-P-C4' energy: -101.060
flat angles P-C4'-P energy: -67.499
tors. eta vs tors. theta energy: -125.852
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: 6, replica: 7
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -1261.398464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.398464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.454294 (E_RNA)
where:
Base-Base interactions energy: -844.230
where: short stacking energy: -373.023
Base-Backbone interact. energy: -1.385
local terms energy: -416.838786
where:
bonds (distance) C4'-P energy: -74.973
bonds (distance) P-C4' energy: -84.178
flat angles C4'-P-C4' energy: -78.508
flat angles P-C4'-P energy: -67.278
tors. eta vs tors. theta energy: -111.902
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: 7, replica: 5
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -1247.192292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.192292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.562496 (E_RNA)
where:
Base-Base interactions energy: -812.342
where: short stacking energy: -351.631
Base-Backbone interact. energy: -1.455
local terms energy: -435.764980
where:
bonds (distance) C4'-P energy: -91.572
bonds (distance) P-C4' energy: -76.656
flat angles C4'-P-C4' energy: -97.018
flat angles P-C4'-P energy: -64.695
tors. eta vs tors. theta energy: -105.824
Dist. restrs. and SS energy: 2.370 (S_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: 427
Temperature: 1.250000
Total energy: -1152.742760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.742760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.089925 (E_RNA)
where:
Base-Base interactions energy: -749.617
where: short stacking energy: -317.041
Base-Backbone interact. energy: -1.763
local terms energy: -402.710471
where:
bonds (distance) C4'-P energy: -77.424
bonds (distance) P-C4' energy: -92.662
flat angles C4'-P-C4' energy: -92.054
flat angles P-C4'-P energy: -48.456
tors. eta vs tors. theta energy: -92.113
Dist. restrs. and SS energy: 1.347 (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: 1
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -1125.380044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.380044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.317083 (E_RNA)
where:
Base-Base interactions energy: -750.667
where: short stacking energy: -333.996
Base-Backbone interact. energy: 2.656
local terms energy: -379.305914
where:
bonds (distance) C4'-P energy: -79.646
bonds (distance) P-C4' energy: -76.057
flat angles C4'-P-C4' energy: -88.383
flat angles P-C4'-P energy: -49.026
tors. eta vs tors. theta energy: -86.193
Dist. restrs. and SS energy: 1.937 (S_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: 427
Temperature: 1.350000
Total energy: -1046.712301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.712301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.831250 (E_RNA)
where:
Base-Base interactions energy: -689.885
where: short stacking energy: -287.435
Base-Backbone interact. energy: 3.709
local terms energy: -362.655233
where:
bonds (distance) C4'-P energy: -75.599
bonds (distance) P-C4' energy: -79.234
flat angles C4'-P-C4' energy: -75.766
flat angles P-C4'-P energy: -64.120
tors. eta vs tors. theta energy: -67.936
Dist. restrs. and SS energy: 2.119 (S_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: 428
Temperature: 0.900000
Total energy: -1750.644679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.644679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1751.882079 (E_RNA)
where:
Base-Base interactions energy: -1213.623
where: short stacking energy: -545.208
Base-Backbone interact. energy: -0.415
local terms energy: -537.843373
where:
bonds (distance) C4'-P energy: -81.612
bonds (distance) P-C4' energy: -98.769
flat angles C4'-P-C4' energy: -117.775
flat angles P-C4'-P energy: -75.440
tors. eta vs tors. theta energy: -164.247
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: 2, replica: 8
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1672.065903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.065903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.981644 (E_RNA)
where:
Base-Base interactions energy: -1147.468
where: short stacking energy: -499.930
Base-Backbone interact. energy: 0.121
local terms energy: -525.633864
where:
bonds (distance) C4'-P energy: -96.162
bonds (distance) P-C4' energy: -97.406
flat angles C4'-P-C4' energy: -104.389
flat angles P-C4'-P energy: -72.617
tors. eta vs tors. theta energy: -155.061
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: 2
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1567.027138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.027138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.688672 (E_RNA)
where:
Base-Base interactions energy: -1061.307
where: short stacking energy: -452.288
Base-Backbone interact. energy: -1.885
local terms energy: -505.496402
where:
bonds (distance) C4'-P energy: -85.535
bonds (distance) P-C4' energy: -108.504
flat angles C4'-P-C4' energy: -104.109
flat angles P-C4'-P energy: -75.010
tors. eta vs tors. theta energy: -132.338
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: 4, replica: 9
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1503.966295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.966295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.863186 (E_RNA)
where:
Base-Base interactions energy: -1013.001
where: short stacking energy: -437.845
Base-Backbone interact. energy: -1.945
local terms energy: -490.916700
where:
bonds (distance) C4'-P energy: -97.001
bonds (distance) P-C4' energy: -98.409
flat angles C4'-P-C4' energy: -109.705
flat angles P-C4'-P energy: -56.057
tors. eta vs tors. theta energy: -129.744
Dist. restrs. and SS energy: 1.897 (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: 10
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1424.498164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.498164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.614006 (E_RNA)
where:
Base-Base interactions energy: -955.104
where: short stacking energy: -423.920
Base-Backbone interact. energy: -1.614
local terms energy: -469.895382
where:
bonds (distance) C4'-P energy: -85.378
bonds (distance) P-C4' energy: -78.994
flat angles C4'-P-C4' energy: -106.683
flat angles P-C4'-P energy: -75.069
tors. eta vs tors. theta energy: -123.772
Dist. restrs. and SS energy: 2.116 (S_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: 428
Temperature: 1.150000
Total energy: -1259.510625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.510625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.731096 (E_RNA)
where:
Base-Base interactions energy: -835.600
where: short stacking energy: -377.944
Base-Backbone interact. energy: -1.904
local terms energy: -424.227591
where:
bonds (distance) C4'-P energy: -75.005
bonds (distance) P-C4' energy: -91.236
flat angles C4'-P-C4' energy: -93.470
flat angles P-C4'-P energy: -60.631
tors. eta vs tors. theta energy: -103.886
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: 7, replica: 5
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -1231.739437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.739437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.797012 (E_RNA)
where:
Base-Base interactions energy: -820.861
where: short stacking energy: -349.987
Base-Backbone interact. energy: 3.303
local terms energy: -417.238901
where:
bonds (distance) C4'-P energy: -82.698
bonds (distance) P-C4' energy: -75.659
flat angles C4'-P-C4' energy: -94.012
flat angles P-C4'-P energy: -66.849
tors. eta vs tors. theta energy: -98.020
Dist. restrs. and SS energy: 3.058 (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: 4
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -1141.529187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.529187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.923835 (E_RNA)
where:
Base-Base interactions energy: -754.258
where: short stacking energy: -333.787
Base-Backbone interact. energy: -1.598
local terms energy: -387.068102
where:
bonds (distance) C4'-P energy: -71.042
bonds (distance) P-C4' energy: -96.781
flat angles C4'-P-C4' energy: -80.635
flat angles P-C4'-P energy: -59.793
tors. eta vs tors. theta energy: -78.817
Dist. restrs. and SS energy: 1.395 (S_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: 428
Temperature: 1.300000
Total energy: -1111.062513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.062513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.594756 (E_RNA)
where:
Base-Base interactions energy: -726.865
where: short stacking energy: -303.311
Base-Backbone interact. energy: -0.216
local terms energy: -386.513603
where:
bonds (distance) C4'-P energy: -86.189
bonds (distance) P-C4' energy: -91.996
flat angles C4'-P-C4' energy: -87.102
flat angles P-C4'-P energy: -48.061
tors. eta vs tors. theta energy: -73.165
Dist. restrs. and SS energy: 2.532 (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: 6
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -1068.109914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.109914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.206639 (E_RNA)
where:
Base-Base interactions energy: -719.857
where: short stacking energy: -292.427
Base-Backbone interact. energy: 0.116
local terms energy: -350.465509
where:
bonds (distance) C4'-P energy: -74.562
bonds (distance) P-C4' energy: -74.325
flat angles C4'-P-C4' energy: -81.140
flat angles P-C4'-P energy: -50.395
tors. eta vs tors. theta energy: -70.043
Dist. restrs. and SS energy: 2.097 (S_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: 429
Temperature: 0.900000
Total energy: -1750.103605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.103605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1751.751603 (E_RNA)
where:
Base-Base interactions energy: -1202.404
where: short stacking energy: -512.940
Base-Backbone interact. energy: -0.008
local terms energy: -549.339842
where:
bonds (distance) C4'-P energy: -96.987
bonds (distance) P-C4' energy: -104.390
flat angles C4'-P-C4' energy: -108.728
flat angles P-C4'-P energy: -78.434
tors. eta vs tors. theta energy: -160.801
Dist. restrs. and SS energy: 1.648 (S_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: 429
Temperature: 0.950000
Total energy: -1660.369162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.369162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.115536 (E_RNA)
where:
Base-Base interactions energy: -1132.893
where: short stacking energy: -491.522
Base-Backbone interact. energy: -3.837
local terms energy: -524.385693
where:
bonds (distance) C4'-P energy: -95.588
bonds (distance) P-C4' energy: -97.029
flat angles C4'-P-C4' energy: -113.409
flat angles P-C4'-P energy: -67.206
tors. eta vs tors. theta energy: -151.154
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: 429
Temperature: 1.000000
Total energy: -1590.020356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.020356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.633614 (E_RNA)
where:
Base-Base interactions energy: -1084.945
where: short stacking energy: -469.796
Base-Backbone interact. energy: -2.920
local terms energy: -502.768985
where:
bonds (distance) C4'-P energy: -89.842
bonds (distance) P-C4' energy: -95.938
flat angles C4'-P-C4' energy: -105.945
flat angles P-C4'-P energy: -68.810
tors. eta vs tors. theta energy: -142.233
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: 10
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1468.482080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.482080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.476849 (E_RNA)
where:
Base-Base interactions energy: -979.729
where: short stacking energy: -426.052
Base-Backbone interact. energy: -0.515
local terms energy: -490.232862
where:
bonds (distance) C4'-P energy: -89.590
bonds (distance) P-C4' energy: -87.176
flat angles C4'-P-C4' energy: -105.785
flat angles P-C4'-P energy: -74.438
tors. eta vs tors. theta energy: -133.245
Dist. restrs. and SS energy: 1.995 (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: 9
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1450.311351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.311351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.878688 (E_RNA)
where:
Base-Base interactions energy: -980.490
where: short stacking energy: -431.130
Base-Backbone interact. energy: 3.272
local terms energy: -474.659979
where:
bonds (distance) C4'-P energy: -86.827
bonds (distance) P-C4' energy: -98.666
flat angles C4'-P-C4' energy: -100.772
flat angles P-C4'-P energy: -69.180
tors. eta vs tors. theta energy: -119.214
Dist. restrs. and SS energy: 1.567 (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: 7
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -1307.431465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.431465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.980913 (E_RNA)
where:
Base-Base interactions energy: -885.226
where: short stacking energy: -382.966
Base-Backbone interact. energy: -0.531
local terms energy: -422.224718
where:
bonds (distance) C4'-P energy: -75.802
bonds (distance) P-C4' energy: -93.180
flat angles C4'-P-C4' energy: -90.259
flat angles P-C4'-P energy: -61.419
tors. eta vs tors. theta energy: -101.565
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: 7, replica: 5
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -1210.027199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.027199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.841085 (E_RNA)
where:
Base-Base interactions energy: -826.980
where: short stacking energy: -343.975
Base-Backbone interact. energy: -0.831
local terms energy: -383.030278
where:
bonds (distance) C4'-P energy: -85.535
bonds (distance) P-C4' energy: -60.673
flat angles C4'-P-C4' energy: -92.213
flat angles P-C4'-P energy: -56.330
tors. eta vs tors. theta energy: -88.279
Dist. restrs. and SS energy: 0.814 (S_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: 429
Temperature: 1.250000
Total energy: -1132.716176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.716176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.034529 (E_RNA)
where:
Base-Base interactions energy: -743.221
where: short stacking energy: -319.801
Base-Backbone interact. energy: -2.087
local terms energy: -388.726512
where:
bonds (distance) C4'-P energy: -89.287
bonds (distance) P-C4' energy: -80.025
flat angles C4'-P-C4' energy: -86.611
flat angles P-C4'-P energy: -63.032
tors. eta vs tors. theta energy: -69.772
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: 1
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -1087.847329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.847329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.161822 (E_RNA)
where:
Base-Base interactions energy: -713.137
where: short stacking energy: -300.519
Base-Backbone interact. energy: 4.204
local terms energy: -380.228535
where:
bonds (distance) C4'-P energy: -92.003
bonds (distance) P-C4' energy: -87.676
flat angles C4'-P-C4' energy: -76.529
flat angles P-C4'-P energy: -41.191
tors. eta vs tors. theta energy: -82.830
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: 10, replica: 6
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -1010.758694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.758694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.764261 (E_RNA)
where:
Base-Base interactions energy: -681.017
where: short stacking energy: -277.868
Base-Backbone interact. energy: 0.612
local terms energy: -337.359571
where:
bonds (distance) C4'-P energy: -87.248
bonds (distance) P-C4' energy: -70.957
flat angles C4'-P-C4' energy: -79.612
flat angles P-C4'-P energy: -39.128
tors. eta vs tors. theta energy: -60.415
Dist. restrs. and SS energy: 7.006 (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: 3
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1769.891978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1769.891978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.131577 (E_RNA)
where:
Base-Base interactions energy: -1205.638
where: short stacking energy: -530.742
Base-Backbone interact. energy: 3.098
local terms energy: -568.591117
where:
bonds (distance) C4'-P energy: -99.621
bonds (distance) P-C4' energy: -100.263
flat angles C4'-P-C4' energy: -120.531
flat angles P-C4'-P energy: -77.566
tors. eta vs tors. theta energy: -170.609
Dist. restrs. and SS energy: 1.240 (S_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: 430
Temperature: 0.950000
Total energy: -1677.464225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.464225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.848649 (E_RNA)
where:
Base-Base interactions energy: -1159.266
where: short stacking energy: -502.824
Base-Backbone interact. energy: -1.857
local terms energy: -516.725923
where:
bonds (distance) C4'-P energy: -87.842
bonds (distance) P-C4' energy: -90.124
flat angles C4'-P-C4' energy: -113.989
flat angles P-C4'-P energy: -71.684
tors. eta vs tors. theta energy: -153.087
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: 3, replica: 2
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1551.134083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.134083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.452073 (E_RNA)
where:
Base-Base interactions energy: -1065.369
where: short stacking energy: -451.252
Base-Backbone interact. energy: 3.356
local terms energy: -490.438884
where:
bonds (distance) C4'-P energy: -86.477
bonds (distance) P-C4' energy: -89.779
flat angles C4'-P-C4' energy: -105.994
flat angles P-C4'-P energy: -64.453
tors. eta vs tors. theta energy: -143.736
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: 4, replica: 10
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1495.992193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.992193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.918925 (E_RNA)
where:
Base-Base interactions energy: -1006.584
where: short stacking energy: -443.342
Base-Backbone interact. energy: -1.210
local terms energy: -490.125272
where:
bonds (distance) C4'-P energy: -80.018
bonds (distance) P-C4' energy: -101.960
flat angles C4'-P-C4' energy: -104.807
flat angles P-C4'-P energy: -70.952
tors. eta vs tors. theta energy: -132.388
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: 9
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1412.408312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.408312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.866320 (E_RNA)
where:
Base-Base interactions energy: -941.124
where: short stacking energy: -422.686
Base-Backbone interact. energy: -0.255
local terms energy: -473.487250
where:
bonds (distance) C4'-P energy: -89.469
bonds (distance) P-C4' energy: -95.007
flat angles C4'-P-C4' energy: -98.026
flat angles P-C4'-P energy: -61.596
tors. eta vs tors. theta energy: -129.389
Dist. restrs. and SS energy: 2.458 (S_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: 430
Temperature: 1.150000
Total energy: -1273.606987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.606987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.550420 (E_RNA)
where:
Base-Base interactions energy: -843.734
where: short stacking energy: -373.144
Base-Backbone interact. energy: -1.358
local terms energy: -429.458527
where:
bonds (distance) C4'-P energy: -70.668
bonds (distance) P-C4' energy: -98.110
flat angles C4'-P-C4' energy: -92.214
flat angles P-C4'-P energy: -59.078
tors. eta vs tors. theta energy: -109.388
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: 4
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -1216.213644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.213644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.375864 (E_RNA)
where:
Base-Base interactions energy: -812.813
where: short stacking energy: -365.806
Base-Backbone interact. energy: -0.999
local terms energy: -403.563813
where:
bonds (distance) C4'-P energy: -92.210
bonds (distance) P-C4' energy: -75.590
flat angles C4'-P-C4' energy: -80.429
flat angles P-C4'-P energy: -52.186
tors. eta vs tors. theta energy: -103.150
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: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -1157.673493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.673493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.112244 (E_RNA)
where:
Base-Base interactions energy: -780.475
where: short stacking energy: -323.570
Base-Backbone interact. energy: -2.072
local terms energy: -376.565078
where:
bonds (distance) C4'-P energy: -79.133
bonds (distance) P-C4' energy: -76.013
flat angles C4'-P-C4' energy: -80.586
flat angles P-C4'-P energy: -56.213
tors. eta vs tors. theta energy: -84.619
Dist. restrs. and SS energy: 1.439 (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: 6
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -1065.053374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.053374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.773881 (E_RNA)
where:
Base-Base interactions energy: -695.942
where: short stacking energy: -292.536
Base-Backbone interact. energy: 3.012
local terms energy: -372.843166
where:
bonds (distance) C4'-P energy: -84.009
bonds (distance) P-C4' energy: -68.984
flat angles C4'-P-C4' energy: -93.936
flat angles P-C4'-P energy: -50.853
tors. eta vs tors. theta energy: -75.062
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: 10, replica: 1
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -1021.208498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.208498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.719670 (E_RNA)
where:
Base-Base interactions energy: -673.834
where: short stacking energy: -286.224
Base-Backbone interact. energy: 0.196
local terms energy: -349.082314
where:
bonds (distance) C4'-P energy: -70.134
bonds (distance) P-C4' energy: -74.550
flat angles C4'-P-C4' energy: -73.764
flat angles P-C4'-P energy: -58.153
tors. eta vs tors. theta energy: -72.481
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: 3
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1770.169540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.169540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.007157 (E_RNA)
where:
Base-Base interactions energy: -1204.170
where: short stacking energy: -508.630
Base-Backbone interact. energy: -2.753
local terms energy: -564.084689
where:
bonds (distance) C4'-P energy: -100.129
bonds (distance) P-C4' energy: -106.078
flat angles C4'-P-C4' energy: -112.308
flat angles P-C4'-P energy: -84.237
tors. eta vs tors. theta energy: -161.332
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: 2, replica: 8
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1692.929283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.929283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.987916 (E_RNA)
where:
Base-Base interactions energy: -1161.685
where: short stacking energy: -495.315
Base-Backbone interact. energy: -0.465
local terms energy: -531.838442
where:
bonds (distance) C4'-P energy: -93.107
bonds (distance) P-C4' energy: -95.981
flat angles C4'-P-C4' energy: -109.353
flat angles P-C4'-P energy: -78.504
tors. eta vs tors. theta energy: -154.894
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: 3, replica: 2
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1597.178608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.413528 (E_RNA)
where:
Base-Base interactions energy: -1079.052
where: short stacking energy: -464.404
Base-Backbone interact. energy: -1.651
local terms energy: -517.710685
where:
bonds (distance) C4'-P energy: -86.502
bonds (distance) P-C4' energy: -94.458
flat angles C4'-P-C4' energy: -112.944
flat angles P-C4'-P energy: -75.423
tors. eta vs tors. theta energy: -148.383
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: 4, replica: 9
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1473.859524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.859524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.182455 (E_RNA)
where:
Base-Base interactions energy: -985.791
where: short stacking energy: -432.317
Base-Backbone interact. energy: -0.572
local terms energy: -489.819925
where:
bonds (distance) C4'-P energy: -98.164
bonds (distance) P-C4' energy: -82.966
flat angles C4'-P-C4' energy: -109.000
flat angles P-C4'-P energy: -69.234
tors. eta vs tors. theta energy: -130.456
Dist. restrs. and SS energy: 2.323 (S_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: 431
Temperature: 1.100000
Total energy: -1466.420168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.420168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.551895 (E_RNA)
where:
Base-Base interactions energy: -1000.480
where: short stacking energy: -430.766
Base-Backbone interact. energy: -0.889
local terms energy: -468.182899
where:
bonds (distance) C4'-P energy: -83.308
bonds (distance) P-C4' energy: -94.155
flat angles C4'-P-C4' energy: -100.137
flat angles P-C4'-P energy: -63.785
tors. eta vs tors. theta energy: -126.798
Dist. restrs. and SS energy: 3.132 (S_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: 431
Temperature: 1.150000
Total energy: -1301.821628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.821628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.743595 (E_RNA)
where:
Base-Base interactions energy: -880.869
where: short stacking energy: -378.617
Base-Backbone interact. energy: 0.824
local terms energy: -422.698149
where:
bonds (distance) C4'-P energy: -88.792
bonds (distance) P-C4' energy: -64.138
flat angles C4'-P-C4' energy: -92.367
flat angles P-C4'-P energy: -61.724
tors. eta vs tors. theta energy: -115.678
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: 4
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -1142.507879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.507879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.657699 (E_RNA)
where:
Base-Base interactions energy: -747.559
where: short stacking energy: -341.551
Base-Backbone interact. energy: -1.333
local terms energy: -396.766260
where:
bonds (distance) C4'-P energy: -58.695
bonds (distance) P-C4' energy: -86.680
flat angles C4'-P-C4' energy: -91.185
flat angles P-C4'-P energy: -64.949
tors. eta vs tors. theta energy: -95.257
Dist. restrs. and SS energy: 3.150 (S_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: 431
Temperature: 1.250000
Total energy: -1164.316286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.316286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.494082 (E_RNA)
where:
Base-Base interactions energy: -789.126
where: short stacking energy: -322.229
Base-Backbone interact. energy: -0.775
local terms energy: -375.592963
where:
bonds (distance) C4'-P energy: -74.585
bonds (distance) P-C4' energy: -84.299
flat angles C4'-P-C4' energy: -84.229
flat angles P-C4'-P energy: -48.814
tors. eta vs tors. theta energy: -83.665
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: 9, replica: 6
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -1076.664182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.664182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.758097 (E_RNA)
where:
Base-Base interactions energy: -726.186
where: short stacking energy: -309.933
Base-Backbone interact. energy: 1.147
local terms energy: -353.719720
where:
bonds (distance) C4'-P energy: -78.326
bonds (distance) P-C4' energy: -65.663
flat angles C4'-P-C4' energy: -79.014
flat angles P-C4'-P energy: -55.739
tors. eta vs tors. theta energy: -74.977
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: 1
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -1019.251529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.251529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.262383 (E_RNA)
where:
Base-Base interactions energy: -673.026
where: short stacking energy: -288.456
Base-Backbone interact. energy: 3.941
local terms energy: -351.177322
where:
bonds (distance) C4'-P energy: -64.984
bonds (distance) P-C4' energy: -77.421
flat angles C4'-P-C4' energy: -74.490
flat angles P-C4'-P energy: -49.686
tors. eta vs tors. theta energy: -84.597
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: 1, replica: 3
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1783.467266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1783.467266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1784.650454 (E_RNA)
where:
Base-Base interactions energy: -1235.545
where: short stacking energy: -531.436
Base-Backbone interact. energy: -2.638
local terms energy: -546.467239
where:
bonds (distance) C4'-P energy: -91.048
bonds (distance) P-C4' energy: -91.073
flat angles C4'-P-C4' energy: -119.600
flat angles P-C4'-P energy: -76.905
tors. eta vs tors. theta energy: -167.841
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: 2, replica: 8
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1677.252540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.252540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.755718 (E_RNA)
where:
Base-Base interactions energy: -1149.260
where: short stacking energy: -494.635
Base-Backbone interact. energy: -0.619
local terms energy: -528.876817
where:
bonds (distance) C4'-P energy: -98.155
bonds (distance) P-C4' energy: -94.319
flat angles C4'-P-C4' energy: -104.819
flat angles P-C4'-P energy: -80.261
tors. eta vs tors. theta energy: -151.322
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: 3, replica: 2
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1637.137009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.137009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.144845 (E_RNA)
where:
Base-Base interactions energy: -1137.538
where: short stacking energy: -489.855
Base-Backbone interact. energy: 1.886
local terms energy: -502.492375
where:
bonds (distance) C4'-P energy: -87.334
bonds (distance) P-C4' energy: -95.453
flat angles C4'-P-C4' energy: -99.403
flat angles P-C4'-P energy: -73.683
tors. eta vs tors. theta energy: -146.620
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: 4, replica: 9
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1500.754473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.754473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.734535 (E_RNA)
where:
Base-Base interactions energy: -1026.808
where: short stacking energy: -466.436
Base-Backbone interact. energy: -1.421
local terms energy: -473.505477
where:
bonds (distance) C4'-P energy: -91.661
bonds (distance) P-C4' energy: -81.302
flat angles C4'-P-C4' energy: -102.986
flat angles P-C4'-P energy: -63.870
tors. eta vs tors. theta energy: -133.687
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: 5, replica: 10
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1461.999213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.999213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.686623 (E_RNA)
where:
Base-Base interactions energy: -982.703
where: short stacking energy: -419.354
Base-Backbone interact. energy: -0.536
local terms energy: -479.447660
where:
bonds (distance) C4'-P energy: -94.326
bonds (distance) P-C4' energy: -91.809
flat angles C4'-P-C4' energy: -102.788
flat angles P-C4'-P energy: -62.812
tors. eta vs tors. theta energy: -127.713
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: 432
Temperature: 1.150000
Total energy: -1323.690671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.690671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.243208 (E_RNA)
where:
Base-Base interactions energy: -901.003
where: short stacking energy: -387.504
Base-Backbone interact. energy: -1.176
local terms energy: -423.063627
where:
bonds (distance) C4'-P energy: -90.116
bonds (distance) P-C4' energy: -66.809
flat angles C4'-P-C4' energy: -102.388
flat angles P-C4'-P energy: -55.093
tors. eta vs tors. theta energy: -108.657
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: 7, replica: 4
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -1211.891363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.891363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.401199 (E_RNA)
where:
Base-Base interactions energy: -802.870
where: short stacking energy: -370.626
Base-Backbone interact. energy: -2.558
local terms energy: -407.973050
where:
bonds (distance) C4'-P energy: -91.996
bonds (distance) P-C4' energy: -79.501
flat angles C4'-P-C4' energy: -75.818
flat angles P-C4'-P energy: -43.679
tors. eta vs tors. theta energy: -116.979
Dist. restrs. and SS energy: 1.510 (S_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: 432
Temperature: 1.250000
Total energy: -1220.287983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.287983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.833578 (E_RNA)
where:
Base-Base interactions energy: -813.609
where: short stacking energy: -351.841
Base-Backbone interact. energy: 1.089
local terms energy: -409.312885
where:
bonds (distance) C4'-P energy: -76.344
bonds (distance) P-C4' energy: -79.242
flat angles C4'-P-C4' energy: -95.195
flat angles P-C4'-P energy: -66.121
tors. eta vs tors. theta energy: -92.411
Dist. restrs. and SS energy: 1.546 (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: 6
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -1091.660474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.660474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.039889 (E_RNA)
where:
Base-Base interactions energy: -709.164
where: short stacking energy: -310.776
Base-Backbone interact. energy: -0.960
local terms energy: -383.916282
where:
bonds (distance) C4'-P energy: -84.465
bonds (distance) P-C4' energy: -81.281
flat angles C4'-P-C4' energy: -78.169
flat angles P-C4'-P energy: -61.017
tors. eta vs tors. theta energy: -78.985
Dist. restrs. and SS energy: 2.379 (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: 1
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -1069.333800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.333800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.593211 (E_RNA)
where:
Base-Base interactions energy: -721.310
where: short stacking energy: -303.392
Base-Backbone interact. energy: 2.150
local terms energy: -351.433248
where:
bonds (distance) C4'-P energy: -67.105
bonds (distance) P-C4' energy: -78.007
flat angles C4'-P-C4' energy: -84.371
flat angles P-C4'-P energy: -52.896
tors. eta vs tors. theta energy: -69.055
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: 3
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1775.965930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.965930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1777.251222 (E_RNA)
where:
Base-Base interactions energy: -1226.919
where: short stacking energy: -516.484
Base-Backbone interact. energy: -1.947
local terms energy: -548.385379
where:
bonds (distance) C4'-P energy: -92.371
bonds (distance) P-C4' energy: -94.923
flat angles C4'-P-C4' energy: -118.868
flat angles P-C4'-P energy: -80.897
tors. eta vs tors. theta energy: -161.326
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: 2, replica: 8
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1690.828544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.828544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.451402 (E_RNA)
where:
Base-Base interactions energy: -1169.554
where: short stacking energy: -504.703
Base-Backbone interact. energy: -1.835
local terms energy: -521.061681
where:
bonds (distance) C4'-P energy: -88.672
bonds (distance) P-C4' energy: -101.516
flat angles C4'-P-C4' energy: -99.499
flat angles P-C4'-P energy: -72.422
tors. eta vs tors. theta energy: -158.953
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: 3, replica: 2
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1614.132483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.132483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.957929 (E_RNA)
where:
Base-Base interactions energy: -1084.762
where: short stacking energy: -481.577
Base-Backbone interact. energy: -1.742
local terms energy: -528.453050
where:
bonds (distance) C4'-P energy: -97.147
bonds (distance) P-C4' energy: -91.269
flat angles C4'-P-C4' energy: -117.194
flat angles P-C4'-P energy: -71.994
tors. eta vs tors. theta energy: -150.850
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: 4, replica: 9
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1496.693181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.693181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.551857 (E_RNA)
where:
Base-Base interactions energy: -998.066
where: short stacking energy: -438.543
Base-Backbone interact. energy: 2.043
local terms energy: -502.529281
where:
bonds (distance) C4'-P energy: -95.453
bonds (distance) P-C4' energy: -88.432
flat angles C4'-P-C4' energy: -114.104
flat angles P-C4'-P energy: -75.514
tors. eta vs tors. theta energy: -129.026
Dist. restrs. and SS energy: 1.859 (S_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: 433
Temperature: 1.100000
Total energy: -1422.072140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.072140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.865185 (E_RNA)
where:
Base-Base interactions energy: -967.564
where: short stacking energy: -402.687
Base-Backbone interact. energy: 1.710
local terms energy: -457.011469
where:
bonds (distance) C4'-P energy: -95.592
bonds (distance) P-C4' energy: -93.336
flat angles C4'-P-C4' energy: -90.446
flat angles P-C4'-P energy: -61.583
tors. eta vs tors. theta energy: -116.055
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: 6, replica: 7
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -1306.490700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.490700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.688904 (E_RNA)
where:
Base-Base interactions energy: -867.416
where: short stacking energy: -388.482
Base-Backbone interact. energy: 0.806
local terms energy: -441.078457
where:
bonds (distance) C4'-P energy: -94.167
bonds (distance) P-C4' energy: -94.253
flat angles C4'-P-C4' energy: -86.851
flat angles P-C4'-P energy: -68.773
tors. eta vs tors. theta energy: -97.035
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: 7, replica: 4
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -1163.590805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.590805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.124445 (E_RNA)
where:
Base-Base interactions energy: -778.034
where: short stacking energy: -342.894
Base-Backbone interact. energy: -0.965
local terms energy: -386.125452
where:
bonds (distance) C4'-P energy: -84.239
bonds (distance) P-C4' energy: -89.591
flat angles C4'-P-C4' energy: -80.939
flat angles P-C4'-P energy: -35.008
tors. eta vs tors. theta energy: -96.347
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: 8, replica: 5
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -1180.164614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.164614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.842472 (E_RNA)
where:
Base-Base interactions energy: -768.263
where: short stacking energy: -319.191
Base-Backbone interact. energy: -0.825
local terms energy: -412.754611
where:
bonds (distance) C4'-P energy: -94.050
bonds (distance) P-C4' energy: -80.661
flat angles C4'-P-C4' energy: -90.223
flat angles P-C4'-P energy: -59.545
tors. eta vs tors. theta energy: -88.276
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: 9, replica: 6
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -1077.152991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.152991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.868624 (E_RNA)
where:
Base-Base interactions energy: -711.295
where: short stacking energy: -292.505
Base-Backbone interact. energy: 0.137
local terms energy: -366.710413
where:
bonds (distance) C4'-P energy: -77.360
bonds (distance) P-C4' energy: -85.901
flat angles C4'-P-C4' energy: -71.008
flat angles P-C4'-P energy: -61.095
tors. eta vs tors. theta energy: -71.345
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: 10, replica: 1
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -1061.767257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.767257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.700725 (E_RNA)
where:
Base-Base interactions energy: -699.784
where: short stacking energy: -292.122
Base-Backbone interact. energy: -1.450
local terms energy: -362.467193
where:
bonds (distance) C4'-P energy: -68.685
bonds (distance) P-C4' energy: -86.679
flat angles C4'-P-C4' energy: -86.689
flat angles P-C4'-P energy: -46.292
tors. eta vs tors. theta energy: -74.122
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: 1, replica: 3
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1784.538680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1784.538680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1785.508980 (E_RNA)
where:
Base-Base interactions energy: -1232.846
where: short stacking energy: -538.352
Base-Backbone interact. energy: -0.724
local terms energy: -551.939644
where:
bonds (distance) C4'-P energy: -85.801
bonds (distance) P-C4' energy: -104.282
flat angles C4'-P-C4' energy: -121.462
flat angles P-C4'-P energy: -70.928
tors. eta vs tors. theta energy: -169.467
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: 2, replica: 8
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1663.077158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.077158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.582936 (E_RNA)
where:
Base-Base interactions energy: -1140.388
where: short stacking energy: -497.615
Base-Backbone interact. energy: -1.203
local terms energy: -521.991850
where:
bonds (distance) C4'-P energy: -97.875
bonds (distance) P-C4' energy: -91.867
flat angles C4'-P-C4' energy: -110.359
flat angles P-C4'-P energy: -67.614
tors. eta vs tors. theta energy: -154.278
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: 2
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1601.105481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.105481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.639928 (E_RNA)
where:
Base-Base interactions energy: -1075.124
where: short stacking energy: -472.589
Base-Backbone interact. energy: 0.113
local terms energy: -527.628150
where:
bonds (distance) C4'-P energy: -96.545
bonds (distance) P-C4' energy: -99.309
flat angles C4'-P-C4' energy: -105.614
flat angles P-C4'-P energy: -78.711
tors. eta vs tors. theta energy: -147.448
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: 4, replica: 9
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1496.816920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.816920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.345355 (E_RNA)
where:
Base-Base interactions energy: -1018.013
where: short stacking energy: -443.750
Base-Backbone interact. energy: -2.336
local terms energy: -476.996562
where:
bonds (distance) C4'-P energy: -83.532
bonds (distance) P-C4' energy: -95.290
flat angles C4'-P-C4' energy: -94.244
flat angles P-C4'-P energy: -71.289
tors. eta vs tors. theta energy: -132.642
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: 5, replica: 10
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1420.384294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.384294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.668936 (E_RNA)
where:
Base-Base interactions energy: -998.502
where: short stacking energy: -413.589
Base-Backbone interact. energy: 2.573
local terms energy: -425.739367
where:
bonds (distance) C4'-P energy: -85.636
bonds (distance) P-C4' energy: -83.415
flat angles C4'-P-C4' energy: -91.059
flat angles P-C4'-P energy: -54.557
tors. eta vs tors. theta energy: -111.072
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: 6, replica: 7
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1328.200238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.200238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.251087 (E_RNA)
where:
Base-Base interactions energy: -881.094
where: short stacking energy: -387.792
Base-Backbone interact. energy: -0.245
local terms energy: -447.911223
where:
bonds (distance) C4'-P energy: -79.745
bonds (distance) P-C4' energy: -86.205
flat angles C4'-P-C4' energy: -101.625
flat angles P-C4'-P energy: -64.044
tors. eta vs tors. theta energy: -116.293
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: 5
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -1203.863341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.863341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.085866 (E_RNA)
where:
Base-Base interactions energy: -795.287
where: short stacking energy: -342.509
Base-Backbone interact. energy: -1.042
local terms energy: -410.757457
where:
bonds (distance) C4'-P energy: -79.053
bonds (distance) P-C4' energy: -84.910
flat angles C4'-P-C4' energy: -80.589
flat angles P-C4'-P energy: -65.895
tors. eta vs tors. theta energy: -100.309
Dist. restrs. and SS energy: 3.223 (S_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: 434
Temperature: 1.250000
Total energy: -1123.442591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.442591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.070270 (E_RNA)
where:
Base-Base interactions energy: -743.362
where: short stacking energy: -331.998
Base-Backbone interact. energy: -1.310
local terms energy: -379.397850
where:
bonds (distance) C4'-P energy: -68.096
bonds (distance) P-C4' energy: -85.496
flat angles C4'-P-C4' energy: -86.957
flat angles P-C4'-P energy: -56.999
tors. eta vs tors. theta energy: -81.850
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: 9, replica: 1
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -1110.915793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.915793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.786482 (E_RNA)
where:
Base-Base interactions energy: -743.396
where: short stacking energy: -323.052
Base-Backbone interact. energy: 0.968
local terms energy: -370.358642
where:
bonds (distance) C4'-P energy: -82.851
bonds (distance) P-C4' energy: -71.066
flat angles C4'-P-C4' energy: -82.722
flat angles P-C4'-P energy: -50.606
tors. eta vs tors. theta energy: -83.113
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: 6
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -1034.615445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.615445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.659693 (E_RNA)
where:
Base-Base interactions energy: -694.807
where: short stacking energy: -301.604
Base-Backbone interact. energy: 0.014
local terms energy: -340.866724
where:
bonds (distance) C4'-P energy: -66.573
bonds (distance) P-C4' energy: -61.981
flat angles C4'-P-C4' energy: -88.688
flat angles P-C4'-P energy: -44.807
tors. eta vs tors. theta energy: -78.817
Dist. restrs. and SS energy: 1.044 (S_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: 435
Temperature: 0.900000
Total energy: -1756.982981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.982981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.768861 (E_RNA)
where:
Base-Base interactions energy: -1221.303
where: short stacking energy: -518.053
Base-Backbone interact. energy: -2.074
local terms energy: -534.392305
where:
bonds (distance) C4'-P energy: -93.307
bonds (distance) P-C4' energy: -90.526
flat angles C4'-P-C4' energy: -113.636
flat angles P-C4'-P energy: -74.696
tors. eta vs tors. theta energy: -162.227
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: 8
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1677.254948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.254948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.025337 (E_RNA)
where:
Base-Base interactions energy: -1169.077
where: short stacking energy: -502.126
Base-Backbone interact. energy: -1.215
local terms energy: -507.733755
where:
bonds (distance) C4'-P energy: -82.870
bonds (distance) P-C4' energy: -98.562
flat angles C4'-P-C4' energy: -99.058
flat angles P-C4'-P energy: -67.137
tors. eta vs tors. theta energy: -160.106
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: 2
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1654.775550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.775550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.859220 (E_RNA)
where:
Base-Base interactions energy: -1125.265
where: short stacking energy: -496.343
Base-Backbone interact. energy: -1.916
local terms energy: -529.678395
where:
bonds (distance) C4'-P energy: -87.995
bonds (distance) P-C4' energy: -102.747
flat angles C4'-P-C4' energy: -111.753
flat angles P-C4'-P energy: -74.296
tors. eta vs tors. theta energy: -152.887
Dist. restrs. and SS energy: 2.084 (S_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: 435
Temperature: 1.050000
Total energy: -1490.771628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.771628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.622549 (E_RNA)
where:
Base-Base interactions energy: -1039.299
where: short stacking energy: -431.700
Base-Backbone interact. energy: -4.044
local terms energy: -449.279617
where:
bonds (distance) C4'-P energy: -72.615
bonds (distance) P-C4' energy: -92.290
flat angles C4'-P-C4' energy: -96.134
flat angles P-C4'-P energy: -62.100
tors. eta vs tors. theta energy: -126.141
Dist. restrs. and SS energy: 1.851 (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: 10
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1446.608292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.608292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.342330 (E_RNA)
where:
Base-Base interactions energy: -986.732
where: short stacking energy: -409.323
Base-Backbone interact. energy: 0.205
local terms energy: -460.815277
where:
bonds (distance) C4'-P energy: -77.067
bonds (distance) P-C4' energy: -97.473
flat angles C4'-P-C4' energy: -99.356
flat angles P-C4'-P energy: -64.257
tors. eta vs tors. theta energy: -122.661
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: 6, replica: 7
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -1292.514837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.514837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.066008 (E_RNA)
where:
Base-Base interactions energy: -844.286
where: short stacking energy: -384.488
Base-Backbone interact. energy: -0.830
local terms energy: -448.950417
where:
bonds (distance) C4'-P energy: -80.381
bonds (distance) P-C4' energy: -92.576
flat angles C4'-P-C4' energy: -105.577
flat angles P-C4'-P energy: -66.993
tors. eta vs tors. theta energy: -103.423
Dist. restrs. and SS energy: 1.551 (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: 5
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -1227.871085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.871085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.999652 (E_RNA)
where:
Base-Base interactions energy: -812.294
where: short stacking energy: -360.115
Base-Backbone interact. energy: -0.870
local terms energy: -415.836183
where:
bonds (distance) C4'-P energy: -76.797
bonds (distance) P-C4' energy: -90.203
flat angles C4'-P-C4' energy: -85.383
flat angles P-C4'-P energy: -58.002
tors. eta vs tors. theta energy: -105.452
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: 8, replica: 4
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -1164.227700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.227700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.210319 (E_RNA)
where:
Base-Base interactions energy: -777.466
where: short stacking energy: -342.999
Base-Backbone interact. energy: 0.661
local terms energy: -389.404560
where:
bonds (distance) C4'-P energy: -71.673
bonds (distance) P-C4' energy: -87.932
flat angles C4'-P-C4' energy: -83.511
flat angles P-C4'-P energy: -49.043
tors. eta vs tors. theta energy: -97.246
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: 9, replica: 1
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -1091.452736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.452736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.412001 (E_RNA)
where:
Base-Base interactions energy: -732.131
where: short stacking energy: -312.594
Base-Backbone interact. energy: -3.776
local terms energy: -357.505591
where:
bonds (distance) C4'-P energy: -75.421
bonds (distance) P-C4' energy: -78.584
flat angles C4'-P-C4' energy: -69.477
flat angles P-C4'-P energy: -48.473
tors. eta vs tors. theta energy: -85.551
Dist. restrs. and SS energy: 1.959 (S_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: 435
Temperature: 1.350000
Total energy: -1019.827394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.827394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.364174 (E_RNA)
where:
Base-Base interactions energy: -676.399
where: short stacking energy: -283.376
Base-Backbone interact. energy: 0.850
local terms energy: -345.814890
where:
bonds (distance) C4'-P energy: -82.158
bonds (distance) P-C4' energy: -71.156
flat angles C4'-P-C4' energy: -70.534
flat angles P-C4'-P energy: -50.193
tors. eta vs tors. theta energy: -71.773
Dist. restrs. and SS energy: 1.537 (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: 3
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1782.785224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1782.785224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1783.701138 (E_RNA)
where:
Base-Base interactions energy: -1241.346
where: short stacking energy: -532.020
Base-Backbone interact. energy: -0.728
local terms energy: -541.627616
where:
bonds (distance) C4'-P energy: -80.919
bonds (distance) P-C4' energy: -100.204
flat angles C4'-P-C4' energy: -116.704
flat angles P-C4'-P energy: -78.359
tors. eta vs tors. theta energy: -165.442
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: 8
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1689.199323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.199323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.267884 (E_RNA)
where:
Base-Base interactions energy: -1161.892
where: short stacking energy: -502.470
Base-Backbone interact. energy: -0.815
local terms energy: -528.560022
where:
bonds (distance) C4'-P energy: -98.678
bonds (distance) P-C4' energy: -85.745
flat angles C4'-P-C4' energy: -109.287
flat angles P-C4'-P energy: -76.672
tors. eta vs tors. theta energy: -158.178
Dist. restrs. and SS energy: 2.069 (S_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: 436
Temperature: 1.000000
Total energy: -1615.629373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.629373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.115031 (E_RNA)
where:
Base-Base interactions energy: -1089.658
where: short stacking energy: -474.310
Base-Backbone interact. energy: -1.061
local terms energy: -525.395189
where:
bonds (distance) C4'-P energy: -90.700
bonds (distance) P-C4' energy: -91.719
flat angles C4'-P-C4' energy: -110.334
flat angles P-C4'-P energy: -78.586
tors. eta vs tors. theta energy: -154.057
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: 4, replica: 9
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1489.593610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.593610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.513397 (E_RNA)
where:
Base-Base interactions energy: -1016.299
where: short stacking energy: -443.479
Base-Backbone interact. energy: -1.078
local terms energy: -473.136320
where:
bonds (distance) C4'-P energy: -75.932
bonds (distance) P-C4' energy: -92.974
flat angles C4'-P-C4' energy: -108.277
flat angles P-C4'-P energy: -68.011
tors. eta vs tors. theta energy: -127.943
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: 5, replica: 10
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1453.568711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.568711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.894289 (E_RNA)
where:
Base-Base interactions energy: -994.457
where: short stacking energy: -418.557
Base-Backbone interact. energy: -0.827
local terms energy: -459.610830
where:
bonds (distance) C4'-P energy: -81.421
bonds (distance) P-C4' energy: -82.219
flat angles C4'-P-C4' energy: -100.934
flat angles P-C4'-P energy: -69.330
tors. eta vs tors. theta energy: -125.706
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: 6, replica: 7
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -1293.420898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.420898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.453213 (E_RNA)
where:
Base-Base interactions energy: -871.798
where: short stacking energy: -372.796
Base-Backbone interact. energy: -2.120
local terms energy: -420.535175
where:
bonds (distance) C4'-P energy: -84.392
bonds (distance) P-C4' energy: -78.126
flat angles C4'-P-C4' energy: -93.655
flat angles P-C4'-P energy: -63.865
tors. eta vs tors. theta energy: -100.498
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: 7, replica: 5
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -1236.636477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.636477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.629566 (E_RNA)
where:
Base-Base interactions energy: -815.748
where: short stacking energy: -352.111
Base-Backbone interact. energy: 2.397
local terms energy: -425.279006
where:
bonds (distance) C4'-P energy: -84.820
bonds (distance) P-C4' energy: -83.235
flat angles C4'-P-C4' energy: -91.824
flat angles P-C4'-P energy: -68.841
tors. eta vs tors. theta energy: -96.559
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: 8, replica: 4
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -1167.943800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.943800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.529241 (E_RNA)
where:
Base-Base interactions energy: -755.621
where: short stacking energy: -341.290
Base-Backbone interact. energy: -0.030
local terms energy: -413.878063
where:
bonds (distance) C4'-P energy: -80.166
bonds (distance) P-C4' energy: -81.857
flat angles C4'-P-C4' energy: -91.008
flat angles P-C4'-P energy: -65.104
tors. eta vs tors. theta energy: -95.742
Dist. restrs. and SS energy: 1.585 (S_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: 436
Temperature: 1.300000
Total energy: -1103.816618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.816618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.731327 (E_RNA)
where:
Base-Base interactions energy: -738.243
where: short stacking energy: -312.513
Base-Backbone interact. energy: 1.083
local terms energy: -367.571075
where:
bonds (distance) C4'-P energy: -72.234
bonds (distance) P-C4' energy: -76.630
flat angles C4'-P-C4' energy: -89.667
flat angles P-C4'-P energy: -36.930
tors. eta vs tors. theta energy: -92.111
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: 10, replica: 6
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -995.944051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.944051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.467673 (E_RNA)
where:
Base-Base interactions energy: -643.733
where: short stacking energy: -266.442
Base-Backbone interact. energy: -2.437
local terms energy: -351.297200
where:
bonds (distance) C4'-P energy: -73.281
bonds (distance) P-C4' energy: -83.019
flat angles C4'-P-C4' energy: -82.400
flat angles P-C4'-P energy: -54.256
tors. eta vs tors. theta energy: -58.342
Dist. restrs. and SS energy: 1.524 (S_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: 437
Temperature: 0.900000
Total energy: -1768.086116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.086116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1769.310846 (E_RNA)
where:
Base-Base interactions energy: -1235.841
where: short stacking energy: -535.366
Base-Backbone interact. energy: -2.696
local terms energy: -530.774016
where:
bonds (distance) C4'-P energy: -94.829
bonds (distance) P-C4' energy: -78.677
flat angles C4'-P-C4' energy: -112.699
flat angles P-C4'-P energy: -76.750
tors. eta vs tors. theta energy: -167.819
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: 2, replica: 8
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1677.421521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.421521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.030624 (E_RNA)
where:
Base-Base interactions energy: -1160.378
where: short stacking energy: -504.004
Base-Backbone interact. energy: -2.126
local terms energy: -515.526888
where:
bonds (distance) C4'-P energy: -94.598
bonds (distance) P-C4' energy: -95.029
flat angles C4'-P-C4' energy: -103.178
flat angles P-C4'-P energy: -63.139
tors. eta vs tors. theta energy: -159.583
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: 3, replica: 2
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1611.721170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.721170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.195106 (E_RNA)
where:
Base-Base interactions energy: -1083.889
where: short stacking energy: -499.379
Base-Backbone interact. energy: -1.668
local terms energy: -527.638302
where:
bonds (distance) C4'-P energy: -95.093
bonds (distance) P-C4' energy: -92.200
flat angles C4'-P-C4' energy: -108.720
flat angles P-C4'-P energy: -77.072
tors. eta vs tors. theta energy: -154.554
Dist. restrs. and SS energy: 1.474 (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: 10
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1482.403177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.403177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.449314 (E_RNA)
where:
Base-Base interactions energy: -999.287
where: short stacking energy: -412.733
Base-Backbone interact. energy: -1.816
local terms energy: -482.347148
where:
bonds (distance) C4'-P energy: -102.195
bonds (distance) P-C4' energy: -92.791
flat angles C4'-P-C4' energy: -103.816
flat angles P-C4'-P energy: -64.847
tors. eta vs tors. theta energy: -118.698
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: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1504.838670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.838670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.730169 (E_RNA)
where:
Base-Base interactions energy: -1030.575
where: short stacking energy: -446.556
Base-Backbone interact. energy: -2.545
local terms energy: -473.610041
where:
bonds (distance) C4'-P energy: -74.476
bonds (distance) P-C4' energy: -87.003
flat angles C4'-P-C4' energy: -105.741
flat angles P-C4'-P energy: -66.418
tors. eta vs tors. theta energy: -139.972
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: 6, replica: 5
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1290.329653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.329653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.317143 (E_RNA)
where:
Base-Base interactions energy: -874.343
where: short stacking energy: -384.387
Base-Backbone interact. energy: 0.386
local terms energy: -417.360446
where:
bonds (distance) C4'-P energy: -71.627
bonds (distance) P-C4' energy: -88.312
flat angles C4'-P-C4' energy: -93.700
flat angles P-C4'-P energy: -60.771
tors. eta vs tors. theta energy: -102.951
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: 7, replica: 7
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -1244.989185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.989185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.312303 (E_RNA)
where:
Base-Base interactions energy: -843.815
where: short stacking energy: -340.632
Base-Backbone interact. energy: -2.411
local terms energy: -401.085740
where:
bonds (distance) C4'-P energy: -81.307
bonds (distance) P-C4' energy: -88.010
flat angles C4'-P-C4' energy: -85.140
flat angles P-C4'-P energy: -60.141
tors. eta vs tors. theta energy: -86.488
Dist. restrs. and SS energy: 2.323 (S_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: 437
Temperature: 1.250000
Total energy: -1130.872555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.589709 (E_RNA)
where:
Base-Base interactions energy: -748.809
where: short stacking energy: -324.983
Base-Backbone interact. energy: -0.646
local terms energy: -384.134591
where:
bonds (distance) C4'-P energy: -80.629
bonds (distance) P-C4' energy: -75.585
flat angles C4'-P-C4' energy: -89.907
flat angles P-C4'-P energy: -56.152
tors. eta vs tors. theta energy: -81.861
Dist. restrs. and SS energy: 2.717 (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: 4
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -1112.587990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.587990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.200015 (E_RNA)
where:
Base-Base interactions energy: -723.052
where: short stacking energy: -316.304
Base-Backbone interact. energy: -1.645
local terms energy: -389.502888
where:
bonds (distance) C4'-P energy: -76.981
bonds (distance) P-C4' energy: -79.046
flat angles C4'-P-C4' energy: -95.211
flat angles P-C4'-P energy: -51.065
tors. eta vs tors. theta energy: -87.200
Dist. restrs. and SS energy: 1.612 (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: 6
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -1033.498649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.498649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.321800 (E_RNA)
where:
Base-Base interactions energy: -682.171
where: short stacking energy: -318.059
Base-Backbone interact. energy: 0.880
local terms energy: -355.030365
where:
bonds (distance) C4'-P energy: -67.984
bonds (distance) P-C4' energy: -84.513
flat angles C4'-P-C4' energy: -70.082
flat angles P-C4'-P energy: -42.689
tors. eta vs tors. theta energy: -89.762
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: 3
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1775.914426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.914426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.806437 (E_RNA)
where:
Base-Base interactions energy: -1231.296
where: short stacking energy: -529.533
Base-Backbone interact. energy: -1.092
local terms energy: -544.418589
where:
bonds (distance) C4'-P energy: -96.760
bonds (distance) P-C4' energy: -87.483
flat angles C4'-P-C4' energy: -119.507
flat angles P-C4'-P energy: -79.309
tors. eta vs tors. theta energy: -161.359
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: 2, replica: 8
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1661.321425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.321425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.497880 (E_RNA)
where:
Base-Base interactions energy: -1150.092
where: short stacking energy: -487.126
Base-Backbone interact. energy: 0.989
local terms energy: -513.395156
where:
bonds (distance) C4'-P energy: -97.416
bonds (distance) P-C4' energy: -95.099
flat angles C4'-P-C4' energy: -103.308
flat angles P-C4'-P energy: -62.593
tors. eta vs tors. theta energy: -154.979
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: 10
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1548.032758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.032758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.699513 (E_RNA)
where:
Base-Base interactions energy: -1046.035
where: short stacking energy: -457.131
Base-Backbone interact. energy: -0.730
local terms energy: -501.934343
where:
bonds (distance) C4'-P energy: -92.895
bonds (distance) P-C4' energy: -99.445
flat angles C4'-P-C4' energy: -111.064
flat angles P-C4'-P energy: -64.647
tors. eta vs tors. theta energy: -133.884
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: 4, replica: 2
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1569.582089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.582089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.307628 (E_RNA)
where:
Base-Base interactions energy: -1091.708
where: short stacking energy: -452.406
Base-Backbone interact. energy: 0.546
local terms energy: -479.144925
where:
bonds (distance) C4'-P energy: -82.766
bonds (distance) P-C4' energy: -85.909
flat angles C4'-P-C4' energy: -102.152
flat angles P-C4'-P energy: -72.865
tors. eta vs tors. theta energy: -135.453
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: 5, replica: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1477.192791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.192791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.842483 (E_RNA)
where:
Base-Base interactions energy: -987.073
where: short stacking energy: -427.028
Base-Backbone interact. energy: 2.112
local terms energy: -493.881799
where:
bonds (distance) C4'-P energy: -98.821
bonds (distance) P-C4' energy: -91.699
flat angles C4'-P-C4' energy: -96.392
flat angles P-C4'-P energy: -71.742
tors. eta vs tors. theta energy: -135.228
Dist. restrs. and SS energy: 1.650 (S_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: 438
Temperature: 1.150000
Total energy: -1254.310182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.310182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.201742 (E_RNA)
where:
Base-Base interactions energy: -849.826
where: short stacking energy: -355.554
Base-Backbone interact. energy: 1.385
local terms energy: -406.759855
where:
bonds (distance) C4'-P energy: -88.313
bonds (distance) P-C4' energy: -88.779
flat angles C4'-P-C4' energy: -82.933
flat angles P-C4'-P energy: -59.735
tors. eta vs tors. theta energy: -86.999
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: 7, replica: 7
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -1235.036760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.036760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.193036 (E_RNA)
where:
Base-Base interactions energy: -840.714
where: short stacking energy: -348.283
Base-Backbone interact. energy: -0.379
local terms energy: -395.099470
where:
bonds (distance) C4'-P energy: -62.581
bonds (distance) P-C4' energy: -96.644
flat angles C4'-P-C4' energy: -85.315
flat angles P-C4'-P energy: -65.630
tors. eta vs tors. theta energy: -84.929
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: 8, replica: 1
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -1159.697298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.697298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.872599 (E_RNA)
where:
Base-Base interactions energy: -763.443
where: short stacking energy: -325.909
Base-Backbone interact. energy: 0.734
local terms energy: -398.163741
where:
bonds (distance) C4'-P energy: -76.980
bonds (distance) P-C4' energy: -78.294
flat angles C4'-P-C4' energy: -91.087
flat angles P-C4'-P energy: -53.485
tors. eta vs tors. theta energy: -98.318
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: 9, replica: 4
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -1073.603523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.603523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.703590 (E_RNA)
where:
Base-Base interactions energy: -704.654
where: short stacking energy: -286.332
Base-Backbone interact. energy: -1.655
local terms energy: -368.394347
where:
bonds (distance) C4'-P energy: -69.285
bonds (distance) P-C4' energy: -89.238
flat angles C4'-P-C4' energy: -89.626
flat angles P-C4'-P energy: -46.249
tors. eta vs tors. theta energy: -73.996
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: 10, replica: 6
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -1003.925818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.925818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.566205 (E_RNA)
where:
Base-Base interactions energy: -681.610
where: short stacking energy: -276.100
Base-Backbone interact. energy: -1.336
local terms energy: -322.619777
where:
bonds (distance) C4'-P energy: -71.208
bonds (distance) P-C4' energy: -66.655
flat angles C4'-P-C4' energy: -86.340
flat angles P-C4'-P energy: -45.428
tors. eta vs tors. theta energy: -52.989
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: 1, replica: 3
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1768.796328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.796328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1769.817853 (E_RNA)
where:
Base-Base interactions energy: -1214.993
where: short stacking energy: -518.525
Base-Backbone interact. energy: -0.712
local terms energy: -554.113167
where:
bonds (distance) C4'-P energy: -94.080
bonds (distance) P-C4' energy: -104.090
flat angles C4'-P-C4' energy: -117.267
flat angles P-C4'-P energy: -79.976
tors. eta vs tors. theta energy: -158.701
Dist. restrs. and SS energy: 1.022 (S_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: 439
Temperature: 0.950000
Total energy: -1668.450592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.450592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.467460 (E_RNA)
where:
Base-Base interactions energy: -1152.051
where: short stacking energy: -515.671
Base-Backbone interact. energy: -0.239
local terms energy: -517.178209
where:
bonds (distance) C4'-P energy: -93.080
bonds (distance) P-C4' energy: -86.467
flat angles C4'-P-C4' energy: -109.337
flat angles P-C4'-P energy: -74.319
tors. eta vs tors. theta energy: -153.975
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: 3, replica: 10
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1577.844475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.844475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.561957 (E_RNA)
where:
Base-Base interactions energy: -1055.289
where: short stacking energy: -464.108
Base-Backbone interact. energy: -0.185
local terms energy: -523.087659
where:
bonds (distance) C4'-P energy: -90.029
bonds (distance) P-C4' energy: -104.509
flat angles C4'-P-C4' energy: -106.883
flat angles P-C4'-P energy: -79.313
tors. eta vs tors. theta energy: -142.354
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: 2
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1593.312120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.312120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.209221 (E_RNA)
where:
Base-Base interactions energy: -1091.822
where: short stacking energy: -487.695
Base-Backbone interact. energy: -0.346
local terms energy: -502.041429
where:
bonds (distance) C4'-P energy: -92.496
bonds (distance) P-C4' energy: -89.208
flat angles C4'-P-C4' energy: -99.105
flat angles P-C4'-P energy: -73.400
tors. eta vs tors. theta energy: -147.833
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: 9
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1440.647979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.647979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.494461 (E_RNA)
where:
Base-Base interactions energy: -988.755
where: short stacking energy: -405.964
Base-Backbone interact. energy: -1.647
local terms energy: -451.091660
where:
bonds (distance) C4'-P energy: -92.747
bonds (distance) P-C4' energy: -79.210
flat angles C4'-P-C4' energy: -97.695
flat angles P-C4'-P energy: -65.548
tors. eta vs tors. theta energy: -115.892
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: 6, replica: 5
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -1301.589528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.589528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.328173 (E_RNA)
where:
Base-Base interactions energy: -836.818
where: short stacking energy: -357.639
Base-Backbone interact. energy: -2.177
local terms energy: -464.333099
where:
bonds (distance) C4'-P energy: -95.684
bonds (distance) P-C4' energy: -87.889
flat angles C4'-P-C4' energy: -103.550
flat angles P-C4'-P energy: -70.863
tors. eta vs tors. theta energy: -106.347
Dist. restrs. and SS energy: 1.739 (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: 7
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -1234.156387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.156387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.183707 (E_RNA)
where:
Base-Base interactions energy: -853.395
where: short stacking energy: -347.473
Base-Backbone interact. energy: 0.614
local terms energy: -382.403076
where:
bonds (distance) C4'-P energy: -75.106
bonds (distance) P-C4' energy: -89.302
flat angles C4'-P-C4' energy: -81.490
flat angles P-C4'-P energy: -49.168
tors. eta vs tors. theta energy: -87.337
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: 8, replica: 1
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -1178.771058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.771058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.260967 (E_RNA)
where:
Base-Base interactions energy: -795.981
where: short stacking energy: -351.469
Base-Backbone interact. energy: 1.022
local terms energy: -385.302058
where:
bonds (distance) C4'-P energy: -67.078
bonds (distance) P-C4' energy: -58.219
flat angles C4'-P-C4' energy: -93.877
flat angles P-C4'-P energy: -66.932
tors. eta vs tors. theta energy: -99.195
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: 9, replica: 4
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -1091.775781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.775781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.434778 (E_RNA)
where:
Base-Base interactions energy: -720.414
where: short stacking energy: -325.393
Base-Backbone interact. energy: -0.717
local terms energy: -372.303771
where:
bonds (distance) C4'-P energy: -72.952
bonds (distance) P-C4' energy: -64.022
flat angles C4'-P-C4' energy: -86.992
flat angles P-C4'-P energy: -49.626
tors. eta vs tors. theta energy: -98.712
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: 6
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -991.750579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.750579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.013035 (E_RNA)
where:
Base-Base interactions energy: -636.123
where: short stacking energy: -278.217
Base-Backbone interact. energy: -0.166
local terms energy: -356.723417
where:
bonds (distance) C4'-P energy: -84.368
bonds (distance) P-C4' energy: -89.529
flat angles C4'-P-C4' energy: -75.517
flat angles P-C4'-P energy: -45.995
tors. eta vs tors. theta energy: -61.314
Dist. restrs. and SS energy: 1.262 (S_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: 440
Temperature: 0.900000
Total energy: -1783.012890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1783.012890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1784.470044 (E_RNA)
where:
Base-Base interactions energy: -1236.331
where: short stacking energy: -537.633
Base-Backbone interact. energy: -1.086
local terms energy: -547.052768
where:
bonds (distance) C4'-P energy: -106.940
bonds (distance) P-C4' energy: -85.359
flat angles C4'-P-C4' energy: -106.690
flat angles P-C4'-P energy: -78.936
tors. eta vs tors. theta energy: -169.128
Dist. restrs. and SS energy: 1.457 (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: 8
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1665.591381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.591381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.147253 (E_RNA)
where:
Base-Base interactions energy: -1167.446
where: short stacking energy: -509.951
Base-Backbone interact. energy: -2.315
local terms energy: -497.385680
where:
bonds (distance) C4'-P energy: -86.942
bonds (distance) P-C4' energy: -81.177
flat angles C4'-P-C4' energy: -108.117
flat angles P-C4'-P energy: -64.956
tors. eta vs tors. theta energy: -156.193
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: 3, replica: 10
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1514.738965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.738965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.948052 (E_RNA)
where:
Base-Base interactions energy: -1047.771
where: short stacking energy: -427.375
Base-Backbone interact. energy: 1.926
local terms energy: -470.103460
where:
bonds (distance) C4'-P energy: -78.813
bonds (distance) P-C4' energy: -90.228
flat angles C4'-P-C4' energy: -101.166
flat angles P-C4'-P energy: -72.497
tors. eta vs tors. theta energy: -127.399
Dist. restrs. and SS energy: 1.209 (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: 2
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1550.284122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.284122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.813381 (E_RNA)
where:
Base-Base interactions energy: -1062.432
where: short stacking energy: -472.887
Base-Backbone interact. energy: 2.429
local terms energy: -490.810489
where:
bonds (distance) C4'-P energy: -81.803
bonds (distance) P-C4' energy: -81.624
flat angles C4'-P-C4' energy: -110.295
flat angles P-C4'-P energy: -68.897
tors. eta vs tors. theta energy: -148.191
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: 9
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1416.479061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.479061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.760907 (E_RNA)
where:
Base-Base interactions energy: -969.274
where: short stacking energy: -416.521
Base-Backbone interact. energy: -4.210
local terms energy: -445.276165
where:
bonds (distance) C4'-P energy: -86.023
bonds (distance) P-C4' energy: -75.315
flat angles C4'-P-C4' energy: -90.483
flat angles P-C4'-P energy: -66.074
tors. eta vs tors. theta energy: -127.382
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: 6, replica: 5
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1260.846154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.846154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.628296 (E_RNA)
where:
Base-Base interactions energy: -827.010
where: short stacking energy: -371.129
Base-Backbone interact. energy: -1.669
local terms energy: -432.949637
where:
bonds (distance) C4'-P energy: -85.810
bonds (distance) P-C4' energy: -81.126
flat angles C4'-P-C4' energy: -100.487
flat angles P-C4'-P energy: -62.545
tors. eta vs tors. theta energy: -102.982
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: 7, replica: 7
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -1230.907271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.907271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.957243 (E_RNA)
where:
Base-Base interactions energy: -826.329
where: short stacking energy: -349.297
Base-Backbone interact. energy: 0.107
local terms energy: -405.734943
where:
bonds (distance) C4'-P energy: -76.225
bonds (distance) P-C4' energy: -76.091
flat angles C4'-P-C4' energy: -97.886
flat angles P-C4'-P energy: -59.323
tors. eta vs tors. theta energy: -96.210
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: 8, replica: 1
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -1186.281586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.281586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.475536 (E_RNA)
where:
Base-Base interactions energy: -796.074
where: short stacking energy: -344.416
Base-Backbone interact. energy: 0.778
local terms energy: -393.179777
where:
bonds (distance) C4'-P energy: -80.391
bonds (distance) P-C4' energy: -77.582
flat angles C4'-P-C4' energy: -75.857
flat angles P-C4'-P energy: -60.194
tors. eta vs tors. theta energy: -99.155
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: 4
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -1085.878894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.878894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.988465 (E_RNA)
where:
Base-Base interactions energy: -716.112
where: short stacking energy: -303.191
Base-Backbone interact. energy: -1.852
local terms energy: -369.023710
where:
bonds (distance) C4'-P energy: -86.452
bonds (distance) P-C4' energy: -77.875
flat angles C4'-P-C4' energy: -87.708
flat angles P-C4'-P energy: -45.700
tors. eta vs tors. theta energy: -71.289
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: 6
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -1022.206842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.206842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.503130 (E_RNA)
where:
Base-Base interactions energy: -686.564
where: short stacking energy: -307.411
Base-Backbone interact. energy: -1.007
local terms energy: -335.932498
where:
bonds (distance) C4'-P energy: -54.297
bonds (distance) P-C4' energy: -80.795
flat angles C4'-P-C4' energy: -79.223
flat angles P-C4'-P energy: -43.799
tors. eta vs tors. theta energy: -77.819
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: 1, replica: 3
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1788.536467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1788.536467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1790.085469 (E_RNA)
where:
Base-Base interactions energy: -1217.338
where: short stacking energy: -542.719
Base-Backbone interact. energy: -0.508
local terms energy: -572.239502
where:
bonds (distance) C4'-P energy: -101.753
bonds (distance) P-C4' energy: -100.971
flat angles C4'-P-C4' energy: -110.635
flat angles P-C4'-P energy: -87.758
tors. eta vs tors. theta energy: -171.123
Dist. restrs. and SS energy: 1.549 (S_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: 441
Temperature: 0.950000
Total energy: -1664.102090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.102090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.384962 (E_RNA)
where:
Base-Base interactions energy: -1158.973
where: short stacking energy: -488.416
Base-Backbone interact. energy: -1.884
local terms energy: -504.528472
where:
bonds (distance) C4'-P energy: -96.375
bonds (distance) P-C4' energy: -74.209
flat angles C4'-P-C4' energy: -112.423
flat angles P-C4'-P energy: -69.870
tors. eta vs tors. theta energy: -151.652
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: 3, replica: 10
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1554.858613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.858613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.252310 (E_RNA)
where:
Base-Base interactions energy: -1059.591
where: short stacking energy: -455.968
Base-Backbone interact. energy: 1.320
local terms energy: -497.981628
where:
bonds (distance) C4'-P energy: -84.677
bonds (distance) P-C4' energy: -91.615
flat angles C4'-P-C4' energy: -113.032
flat angles P-C4'-P energy: -73.266
tors. eta vs tors. theta energy: -135.392
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: 4, replica: 2
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1545.296440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.296440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.358409 (E_RNA)
where:
Base-Base interactions energy: -1054.369
where: short stacking energy: -447.763
Base-Backbone interact. energy: -1.270
local terms energy: -490.719116
where:
bonds (distance) C4'-P energy: -91.301
bonds (distance) P-C4' energy: -92.325
flat angles C4'-P-C4' energy: -100.940
flat angles P-C4'-P energy: -62.908
tors. eta vs tors. theta energy: -143.246
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: 5, replica: 9
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1470.324289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.324289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.027444 (E_RNA)
where:
Base-Base interactions energy: -994.590
where: short stacking energy: -408.645
Base-Backbone interact. energy: 0.905
local terms energy: -479.342632
where:
bonds (distance) C4'-P energy: -84.655
bonds (distance) P-C4' energy: -95.553
flat angles C4'-P-C4' energy: -95.639
flat angles P-C4'-P energy: -62.986
tors. eta vs tors. theta energy: -140.510
Dist. restrs. and SS energy: 2.703 (S_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: 441
Temperature: 1.150000
Total energy: -1237.069160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.069160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.184219 (E_RNA)
where:
Base-Base interactions energy: -864.876
where: short stacking energy: -378.438
Base-Backbone interact. energy: -2.265
local terms energy: -371.043239
where:
bonds (distance) C4'-P energy: -78.196
bonds (distance) P-C4' energy: -76.021
flat angles C4'-P-C4' energy: -85.531
flat angles P-C4'-P energy: -40.912
tors. eta vs tors. theta energy: -90.384
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: 7, replica: 7
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -1257.121366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.121366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.393471 (E_RNA)
where:
Base-Base interactions energy: -851.471
where: short stacking energy: -363.267
Base-Backbone interact. energy: 5.950
local terms energy: -412.873017
where:
bonds (distance) C4'-P energy: -69.860
bonds (distance) P-C4' energy: -89.125
flat angles C4'-P-C4' energy: -93.243
flat angles P-C4'-P energy: -64.350
tors. eta vs tors. theta energy: -96.295
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: 1
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -1180.666695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.666695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.349120 (E_RNA)
where:
Base-Base interactions energy: -789.350
where: short stacking energy: -334.693
Base-Backbone interact. energy: -1.497
local terms energy: -390.502810
where:
bonds (distance) C4'-P energy: -74.340
bonds (distance) P-C4' energy: -61.410
flat angles C4'-P-C4' energy: -93.164
flat angles P-C4'-P energy: -57.619
tors. eta vs tors. theta energy: -103.970
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: 4
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -1085.944166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.944166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.031441 (E_RNA)
where:
Base-Base interactions energy: -734.823
where: short stacking energy: -322.132
Base-Backbone interact. energy: -0.597
local terms energy: -351.611666
where:
bonds (distance) C4'-P energy: -83.563
bonds (distance) P-C4' energy: -66.324
flat angles C4'-P-C4' energy: -78.741
flat angles P-C4'-P energy: -50.918
tors. eta vs tors. theta energy: -72.066
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: 6
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -992.973972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.973972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.102923 (E_RNA)
where:
Base-Base interactions energy: -672.453
where: short stacking energy: -290.087
Base-Backbone interact. energy: 0.773
local terms energy: -322.422251
where:
bonds (distance) C4'-P energy: -76.975
bonds (distance) P-C4' energy: -67.386
flat angles C4'-P-C4' energy: -72.071
flat angles P-C4'-P energy: -40.448
tors. eta vs tors. theta energy: -65.543
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: 1, replica: 3
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1752.261323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1752.261323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1753.407526 (E_RNA)
where:
Base-Base interactions energy: -1185.833
where: short stacking energy: -530.724
Base-Backbone interact. energy: -0.222
local terms energy: -567.353285
where:
bonds (distance) C4'-P energy: -99.865
bonds (distance) P-C4' energy: -97.467
flat angles C4'-P-C4' energy: -120.105
flat angles P-C4'-P energy: -81.640
tors. eta vs tors. theta energy: -168.276
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: 2, replica: 8
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1658.077892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.077892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.630056 (E_RNA)
where:
Base-Base interactions energy: -1144.789
where: short stacking energy: -509.307
Base-Backbone interact. energy: -1.259
local terms energy: -513.581849
where:
bonds (distance) C4'-P energy: -93.567
bonds (distance) P-C4' energy: -100.236
flat angles C4'-P-C4' energy: -105.793
flat angles P-C4'-P energy: -63.663
tors. eta vs tors. theta energy: -150.323
Dist. restrs. and SS energy: 1.552 (S_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: -1641.727835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.727835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.547158 (E_RNA)
where:
Base-Base interactions energy: -1140.878
where: short stacking energy: -480.971
Base-Backbone interact. energy: 2.808
local terms energy: -504.476954
where:
bonds (distance) C4'-P energy: -86.157
bonds (distance) P-C4' energy: -103.246
flat angles C4'-P-C4' energy: -102.151
flat angles P-C4'-P energy: -64.929
tors. eta vs tors. theta energy: -147.994
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: 4, replica: 10
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1530.448096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.448096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.927432 (E_RNA)
where:
Base-Base interactions energy: -1045.076
where: short stacking energy: -471.030
Base-Backbone interact. energy: -2.209
local terms energy: -484.641820
where:
bonds (distance) C4'-P energy: -81.739
bonds (distance) P-C4' energy: -96.968
flat angles C4'-P-C4' energy: -96.479
flat angles P-C4'-P energy: -62.699
tors. eta vs tors. theta energy: -146.757
Dist. restrs. and SS energy: 1.479 (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: 9
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1490.888016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.888016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.915724 (E_RNA)
where:
Base-Base interactions energy: -1016.624
where: short stacking energy: -413.298
Base-Backbone interact. energy: 2.699
local terms energy: -478.990405
where:
bonds (distance) C4'-P energy: -84.735
bonds (distance) P-C4' energy: -90.387
flat angles C4'-P-C4' energy: -106.003
flat angles P-C4'-P energy: -70.066
tors. eta vs tors. theta energy: -127.799
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: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -1239.414382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.414382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.247768 (E_RNA)
where:
Base-Base interactions energy: -812.235
where: short stacking energy: -351.670
Base-Backbone interact. energy: 0.193
local terms energy: -428.206303
where:
bonds (distance) C4'-P energy: -79.020
bonds (distance) P-C4' energy: -100.239
flat angles C4'-P-C4' energy: -102.238
flat angles P-C4'-P energy: -59.940
tors. eta vs tors. theta energy: -86.770
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: 7
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -1220.703002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.703002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.926180 (E_RNA)
where:
Base-Base interactions energy: -824.829
where: short stacking energy: -372.952
Base-Backbone interact. energy: 1.146
local terms energy: -398.243549
where:
bonds (distance) C4'-P energy: -76.162
bonds (distance) P-C4' energy: -73.568
flat angles C4'-P-C4' energy: -96.673
flat angles P-C4'-P energy: -58.230
tors. eta vs tors. theta energy: -93.610
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: 8, replica: 1
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -1185.946230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.946230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.901803 (E_RNA)
where:
Base-Base interactions energy: -771.720
where: short stacking energy: -325.491
Base-Backbone interact. energy: -0.015
local terms energy: -415.166578
where:
bonds (distance) C4'-P energy: -81.287
bonds (distance) P-C4' energy: -90.835
flat angles C4'-P-C4' energy: -90.267
flat angles P-C4'-P energy: -58.331
tors. eta vs tors. theta energy: -94.446
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: 4
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -1099.821398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.821398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.142319 (E_RNA)
where:
Base-Base interactions energy: -702.247
where: short stacking energy: -296.399
Base-Backbone interact. energy: -0.928
local terms energy: -397.968056
where:
bonds (distance) C4'-P energy: -79.430
bonds (distance) P-C4' energy: -74.549
flat angles C4'-P-C4' energy: -90.799
flat angles P-C4'-P energy: -70.973
tors. eta vs tors. theta energy: -82.216
Dist. restrs. and SS energy: 1.321 (S_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: 442
Temperature: 1.350000
Total energy: -1009.174704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.174704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.183227 (E_RNA)
where:
Base-Base interactions energy: -646.610
where: short stacking energy: -269.520
Base-Backbone interact. energy: 0.476
local terms energy: -365.049353
where:
bonds (distance) C4'-P energy: -79.943
bonds (distance) P-C4' energy: -86.756
flat angles C4'-P-C4' energy: -73.853
flat angles P-C4'-P energy: -47.300
tors. eta vs tors. theta energy: -77.197
Dist. restrs. and SS energy: 2.009 (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: 3
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1755.574865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1755.574865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.169012 (E_RNA)
where:
Base-Base interactions energy: -1196.579
where: short stacking energy: -541.075
Base-Backbone interact. energy: -2.066
local terms energy: -557.523686
where:
bonds (distance) C4'-P energy: -103.430
bonds (distance) P-C4' energy: -96.975
flat angles C4'-P-C4' energy: -117.611
flat angles P-C4'-P energy: -70.825
tors. eta vs tors. theta energy: -168.683
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: 8
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1681.543222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.543222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.643261 (E_RNA)
where:
Base-Base interactions energy: -1144.715
where: short stacking energy: -496.150
Base-Backbone interact. energy: 0.349
local terms energy: -538.277636
where:
bonds (distance) C4'-P energy: -92.494
bonds (distance) P-C4' energy: -97.679
flat angles C4'-P-C4' energy: -111.319
flat angles P-C4'-P energy: -77.923
tors. eta vs tors. theta energy: -158.863
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: 3, replica: 2
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1626.152191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.152191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.643560 (E_RNA)
where:
Base-Base interactions energy: -1138.540
where: short stacking energy: -477.845
Base-Backbone interact. energy: -2.029
local terms energy: -487.074859
where:
bonds (distance) C4'-P energy: -82.347
bonds (distance) P-C4' energy: -88.107
flat angles C4'-P-C4' energy: -104.170
flat angles P-C4'-P energy: -73.021
tors. eta vs tors. theta energy: -139.429
Dist. restrs. and SS energy: 1.491 (S_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: 443
Temperature: 1.050000
Total energy: -1511.907979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.907979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.031570 (E_RNA)
where:
Base-Base interactions energy: -1014.024
where: short stacking energy: -428.478
Base-Backbone interact. energy: -1.439
local terms energy: -497.568616
where:
bonds (distance) C4'-P energy: -97.599
bonds (distance) P-C4' energy: -91.762
flat angles C4'-P-C4' energy: -99.400
flat angles P-C4'-P energy: -72.354
tors. eta vs tors. theta energy: -136.454
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: 5, replica: 10
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1490.091235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.091235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.769968 (E_RNA)
where:
Base-Base interactions energy: -1026.028
where: short stacking energy: -424.888
Base-Backbone interact. energy: -0.045
local terms energy: -465.696390
where:
bonds (distance) C4'-P energy: -84.634
bonds (distance) P-C4' energy: -86.083
flat angles C4'-P-C4' energy: -95.401
flat angles P-C4'-P energy: -68.780
tors. eta vs tors. theta energy: -130.799
Dist. restrs. and SS energy: 1.679 (S_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: 443
Temperature: 1.150000
Total energy: -1266.554452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.554452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.346060 (E_RNA)
where:
Base-Base interactions energy: -820.533
where: short stacking energy: -346.326
Base-Backbone interact. energy: -1.019
local terms energy: -446.793263
where:
bonds (distance) C4'-P energy: -82.745
bonds (distance) P-C4' energy: -93.503
flat angles C4'-P-C4' energy: -104.377
flat angles P-C4'-P energy: -59.061
tors. eta vs tors. theta energy: -107.107
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: 7, replica: 5
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -1215.888126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.888126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.021752 (E_RNA)
where:
Base-Base interactions energy: -794.970
where: short stacking energy: -339.886
Base-Backbone interact. energy: -2.467
local terms energy: -420.584072
where:
bonds (distance) C4'-P energy: -100.870
bonds (distance) P-C4' energy: -80.763
flat angles C4'-P-C4' energy: -100.476
flat angles P-C4'-P energy: -55.596
tors. eta vs tors. theta energy: -82.879
Dist. restrs. and SS energy: 2.134 (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: 1
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -1204.421326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.296032 (E_RNA)
where:
Base-Base interactions energy: -833.332
where: short stacking energy: -347.936
Base-Backbone interact. energy: 3.777
local terms energy: -376.740638
where:
bonds (distance) C4'-P energy: -87.717
bonds (distance) P-C4' energy: -68.275
flat angles C4'-P-C4' energy: -76.923
flat angles P-C4'-P energy: -50.488
tors. eta vs tors. theta energy: -93.337
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: 9, replica: 4
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -1084.657624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.657624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.453720 (E_RNA)
where:
Base-Base interactions energy: -715.129
where: short stacking energy: -314.131
Base-Backbone interact. energy: 1.668
local terms energy: -372.992549
where:
bonds (distance) C4'-P energy: -72.895
bonds (distance) P-C4' energy: -66.852
flat angles C4'-P-C4' energy: -84.657
flat angles P-C4'-P energy: -60.783
tors. eta vs tors. theta energy: -87.806
Dist. restrs. and SS energy: 1.796 (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: 6
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -1028.233327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.233327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.704373 (E_RNA)
where:
Base-Base interactions energy: -656.056
where: short stacking energy: -277.219
Base-Backbone interact. energy: 1.691
local terms energy: -374.340336
where:
bonds (distance) C4'-P energy: -77.591
bonds (distance) P-C4' energy: -77.075
flat angles C4'-P-C4' energy: -89.720
flat angles P-C4'-P energy: -55.586
tors. eta vs tors. theta energy: -74.367
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: 1, replica: 3
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1759.185517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.185517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.209048 (E_RNA)
where:
Base-Base interactions energy: -1202.606
where: short stacking energy: -511.931
Base-Backbone interact. energy: -1.543
local terms energy: -556.060448
where:
bonds (distance) C4'-P energy: -97.019
bonds (distance) P-C4' energy: -104.714
flat angles C4'-P-C4' energy: -116.731
flat angles P-C4'-P energy: -72.725
tors. eta vs tors. theta energy: -164.872
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: 2, replica: 8
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1668.837876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.837876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.352253 (E_RNA)
where:
Base-Base interactions energy: -1152.244
where: short stacking energy: -494.810
Base-Backbone interact. energy: -0.890
local terms energy: -516.218050
where:
bonds (distance) C4'-P energy: -87.283
bonds (distance) P-C4' energy: -89.080
flat angles C4'-P-C4' energy: -113.622
flat angles P-C4'-P energy: -66.030
tors. eta vs tors. theta energy: -160.204
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: 2
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1669.561424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.561424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.069820 (E_RNA)
where:
Base-Base interactions energy: -1147.918
where: short stacking energy: -504.038
Base-Backbone interact. energy: -0.944
local terms energy: -521.208395
where:
bonds (distance) C4'-P energy: -89.779
bonds (distance) P-C4' energy: -93.566
flat angles C4'-P-C4' energy: -102.473
flat angles P-C4'-P energy: -76.269
tors. eta vs tors. theta energy: -159.121
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: 9
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1516.764775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.764775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.109441 (E_RNA)
where:
Base-Base interactions energy: -1039.400
where: short stacking energy: -460.244
Base-Backbone interact. energy: -1.592
local terms energy: -477.117167
where:
bonds (distance) C4'-P energy: -86.484
bonds (distance) P-C4' energy: -83.521
flat angles C4'-P-C4' energy: -104.937
flat angles P-C4'-P energy: -65.695
tors. eta vs tors. theta energy: -136.481
Dist. restrs. and SS energy: 1.345 (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: 10
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1487.626730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.626730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.121182 (E_RNA)
where:
Base-Base interactions energy: -1029.014
where: short stacking energy: -466.555
Base-Backbone interact. energy: -0.076
local terms energy: -460.031082
where:
bonds (distance) C4'-P energy: -78.545
bonds (distance) P-C4' energy: -71.984
flat angles C4'-P-C4' energy: -110.288
flat angles P-C4'-P energy: -59.865
tors. eta vs tors. theta energy: -139.350
Dist. restrs. and SS energy: 1.494 (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: 7
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1270.026800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.026800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.108053 (E_RNA)
where:
Base-Base interactions energy: -830.325
where: short stacking energy: -363.194
Base-Backbone interact. energy: 0.242
local terms energy: -442.025920
where:
bonds (distance) C4'-P energy: -80.941
bonds (distance) P-C4' energy: -88.057
flat angles C4'-P-C4' energy: -97.782
flat angles P-C4'-P energy: -66.055
tors. eta vs tors. theta energy: -109.190
Dist. restrs. and SS energy: 2.081 (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: 5
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -1215.873988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.873988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.105145 (E_RNA)
where:
Base-Base interactions energy: -808.281
where: short stacking energy: -349.741
Base-Backbone interact. energy: -1.211
local terms energy: -406.612937
where:
bonds (distance) C4'-P energy: -80.352
bonds (distance) P-C4' energy: -89.749
flat angles C4'-P-C4' energy: -92.380
flat angles P-C4'-P energy: -52.572
tors. eta vs tors. theta energy: -91.561
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: 8, replica: 1
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -1144.963005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.963005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.464709 (E_RNA)
where:
Base-Base interactions energy: -793.644
where: short stacking energy: -323.915
Base-Backbone interact. energy: -3.862
local terms energy: -348.958866
where:
bonds (distance) C4'-P energy: -70.546
bonds (distance) P-C4' energy: -68.668
flat angles C4'-P-C4' energy: -76.720
flat angles P-C4'-P energy: -58.129
tors. eta vs tors. theta energy: -74.895
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: 9, replica: 6
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -1071.238709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.238709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.155497 (E_RNA)
where:
Base-Base interactions energy: -678.568
where: short stacking energy: -284.696
Base-Backbone interact. energy: 0.201
local terms energy: -394.789107
where:
bonds (distance) C4'-P energy: -85.081
bonds (distance) P-C4' energy: -89.913
flat angles C4'-P-C4' energy: -83.647
flat angles P-C4'-P energy: -57.481
tors. eta vs tors. theta energy: -78.668
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: 10, replica: 4
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -1081.790866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.790866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.540973 (E_RNA)
where:
Base-Base interactions energy: -734.640
where: short stacking energy: -307.154
Base-Backbone interact. energy: -1.520
local terms energy: -347.380943
where:
bonds (distance) C4'-P energy: -70.009
bonds (distance) P-C4' energy: -77.540
flat angles C4'-P-C4' energy: -73.921
flat angles P-C4'-P energy: -54.145
tors. eta vs tors. theta energy: -71.766
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: 1, replica: 3
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1766.855168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1766.855168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1767.817704 (E_RNA)
where:
Base-Base interactions energy: -1207.089
where: short stacking energy: -525.530
Base-Backbone interact. energy: -1.869
local terms energy: -558.859454
where:
bonds (distance) C4'-P energy: -100.731
bonds (distance) P-C4' energy: -98.393
flat angles C4'-P-C4' energy: -108.537
flat angles P-C4'-P energy: -78.434
tors. eta vs tors. theta energy: -172.764
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: 2
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1704.469569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.469569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.967356 (E_RNA)
where:
Base-Base interactions energy: -1188.319
where: short stacking energy: -508.495
Base-Backbone interact. energy: -1.019
local terms energy: -515.629102
where:
bonds (distance) C4'-P energy: -101.635
bonds (distance) P-C4' energy: -91.271
flat angles C4'-P-C4' energy: -107.981
flat angles P-C4'-P energy: -58.052
tors. eta vs tors. theta energy: -156.691
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: 3, replica: 8
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1613.688066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.688066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.375363 (E_RNA)
where:
Base-Base interactions energy: -1108.785
where: short stacking energy: -473.705
Base-Backbone interact. energy: -0.100
local terms energy: -505.489721
where:
bonds (distance) C4'-P energy: -96.495
bonds (distance) P-C4' energy: -94.301
flat angles C4'-P-C4' energy: -105.567
flat angles P-C4'-P energy: -59.857
tors. eta vs tors. theta energy: -149.270
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: 9
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1506.344030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.344030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.055494 (E_RNA)
where:
Base-Base interactions energy: -1035.621
where: short stacking energy: -442.409
Base-Backbone interact. energy: -1.762
local terms energy: -470.672474
where:
bonds (distance) C4'-P energy: -94.882
bonds (distance) P-C4' energy: -78.220
flat angles C4'-P-C4' energy: -100.737
flat angles P-C4'-P energy: -67.349
tors. eta vs tors. theta energy: -129.484
Dist. restrs. and SS energy: 1.711 (S_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: -1489.497101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.497101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.100643 (E_RNA)
where:
Base-Base interactions energy: -995.384
where: short stacking energy: -440.865
Base-Backbone interact. energy: -0.372
local terms energy: -495.344669
where:
bonds (distance) C4'-P energy: -95.273
bonds (distance) P-C4' energy: -95.404
flat angles C4'-P-C4' energy: -114.335
flat angles P-C4'-P energy: -57.624
tors. eta vs tors. theta energy: -132.709
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: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1295.679168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.679168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.352641 (E_RNA)
where:
Base-Base interactions energy: -860.957
where: short stacking energy: -375.414
Base-Backbone interact. energy: -2.082
local terms energy: -433.314164
where:
bonds (distance) C4'-P energy: -73.468
bonds (distance) P-C4' energy: -79.997
flat angles C4'-P-C4' energy: -92.131
flat angles P-C4'-P energy: -64.299
tors. eta vs tors. theta energy: -123.419
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: 7, replica: 5
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -1215.850854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.850854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.532711 (E_RNA)
where:
Base-Base interactions energy: -811.305
where: short stacking energy: -329.005
Base-Backbone interact. energy: -0.719
local terms energy: -404.508733
where:
bonds (distance) C4'-P energy: -94.267
bonds (distance) P-C4' energy: -74.599
flat angles C4'-P-C4' energy: -87.773
flat angles P-C4'-P energy: -41.810
tors. eta vs tors. theta energy: -106.060
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: 8, replica: 1
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -1150.713807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.713807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.190477 (E_RNA)
where:
Base-Base interactions energy: -759.410
where: short stacking energy: -331.651
Base-Backbone interact. energy: 1.641
local terms energy: -394.421252
where:
bonds (distance) C4'-P energy: -85.044
bonds (distance) P-C4' energy: -63.845
flat angles C4'-P-C4' energy: -96.429
flat angles P-C4'-P energy: -62.016
tors. eta vs tors. theta energy: -87.089
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: 9, replica: 6
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -1050.684749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.684749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.538704 (E_RNA)
where:
Base-Base interactions energy: -677.056
where: short stacking energy: -300.971
Base-Backbone interact. energy: 0.598
local terms energy: -375.080278
where:
bonds (distance) C4'-P energy: -79.676
bonds (distance) P-C4' energy: -80.449
flat angles C4'-P-C4' energy: -87.415
flat angles P-C4'-P energy: -58.351
tors. eta vs tors. theta energy: -69.189
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: 10, replica: 4
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -1081.205216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.205216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.546770 (E_RNA)
where:
Base-Base interactions energy: -702.685
where: short stacking energy: -313.141
Base-Backbone interact. energy: -1.204
local terms energy: -380.657896
where:
bonds (distance) C4'-P energy: -71.861
bonds (distance) P-C4' energy: -84.543
flat angles C4'-P-C4' energy: -86.928
flat angles P-C4'-P energy: -59.730
tors. eta vs tors. theta energy: -77.596
Dist. restrs. and SS energy: 3.342 (S_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: 446
Temperature: 0.900000
Total energy: -1749.085103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.085103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.997307 (E_RNA)
where:
Base-Base interactions energy: -1197.203
where: short stacking energy: -516.920
Base-Backbone interact. energy: -3.569
local terms energy: -549.225872
where:
bonds (distance) C4'-P energy: -100.307
bonds (distance) P-C4' energy: -100.564
flat angles C4'-P-C4' energy: -113.142
flat angles P-C4'-P energy: -69.039
tors. eta vs tors. theta energy: -166.173
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: 2, replica: 2
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1702.676754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.676754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.746972 (E_RNA)
where:
Base-Base interactions energy: -1174.533
where: short stacking energy: -502.752
Base-Backbone interact. energy: -0.019
local terms energy: -529.195030
where:
bonds (distance) C4'-P energy: -92.063
bonds (distance) P-C4' energy: -93.211
flat angles C4'-P-C4' energy: -106.362
flat angles P-C4'-P energy: -75.944
tors. eta vs tors. theta energy: -161.616
Dist. restrs. and SS energy: 1.070 (S_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: 446
Temperature: 1.000000
Total energy: -1609.957897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.957897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.110427 (E_RNA)
where:
Base-Base interactions energy: -1106.028
where: short stacking energy: -467.404
Base-Backbone interact. energy: 1.413
local terms energy: -506.496040
where:
bonds (distance) C4'-P energy: -92.890
bonds (distance) P-C4' energy: -96.604
flat angles C4'-P-C4' energy: -109.830
flat angles P-C4'-P energy: -64.163
tors. eta vs tors. theta energy: -143.008
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: 4, replica: 9
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1517.417045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.343857 (E_RNA)
where:
Base-Base interactions energy: -1052.834
where: short stacking energy: -442.691
Base-Backbone interact. energy: 0.449
local terms energy: -466.959287
where:
bonds (distance) C4'-P energy: -80.688
bonds (distance) P-C4' energy: -90.237
flat angles C4'-P-C4' energy: -93.958
flat angles P-C4'-P energy: -67.990
tors. eta vs tors. theta energy: -134.087
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: 10
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1427.346203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.346203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.615513 (E_RNA)
where:
Base-Base interactions energy: -975.470
where: short stacking energy: -414.979
Base-Backbone interact. energy: -1.226
local terms energy: -452.919066
where:
bonds (distance) C4'-P energy: -92.003
bonds (distance) P-C4' energy: -89.537
flat angles C4'-P-C4' energy: -94.224
flat angles P-C4'-P energy: -68.896
tors. eta vs tors. theta energy: -108.259
Dist. restrs. and SS energy: 2.269 (S_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: 446
Temperature: 1.150000
Total energy: -1282.994115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.994115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.577882 (E_RNA)
where:
Base-Base interactions energy: -844.780
where: short stacking energy: -375.500
Base-Backbone interact. energy: 0.166
local terms energy: -439.964179
where:
bonds (distance) C4'-P energy: -81.531
bonds (distance) P-C4' energy: -92.078
flat angles C4'-P-C4' energy: -93.899
flat angles P-C4'-P energy: -58.216
tors. eta vs tors. theta energy: -114.240
Dist. restrs. and SS energy: 1.584 (S_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: 446
Temperature: 1.200000
Total energy: -1218.534013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.534013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.619499 (E_RNA)
where:
Base-Base interactions energy: -814.269
where: short stacking energy: -345.807
Base-Backbone interact. energy: 0.744
local terms energy: -407.094444
where:
bonds (distance) C4'-P energy: -69.073
bonds (distance) P-C4' energy: -81.002
flat angles C4'-P-C4' energy: -87.061
flat angles P-C4'-P energy: -79.246
tors. eta vs tors. theta energy: -90.713
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: 8, replica: 1
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -1134.917574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.917574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.867820 (E_RNA)
where:
Base-Base interactions energy: -760.866
where: short stacking energy: -328.070
Base-Backbone interact. energy: -1.930
local terms energy: -373.071339
where:
bonds (distance) C4'-P energy: -67.722
bonds (distance) P-C4' energy: -82.412
flat angles C4'-P-C4' energy: -91.894
flat angles P-C4'-P energy: -49.627
tors. eta vs tors. theta energy: -81.416
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: 4
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -1077.431310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.431310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.774137 (E_RNA)
where:
Base-Base interactions energy: -716.922
where: short stacking energy: -317.545
Base-Backbone interact. energy: 0.156
local terms energy: -363.007652
where:
bonds (distance) C4'-P energy: -65.299
bonds (distance) P-C4' energy: -90.902
flat angles C4'-P-C4' energy: -70.937
flat angles P-C4'-P energy: -57.480
tors. eta vs tors. theta energy: -78.389
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: 10, replica: 6
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -1015.657053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.657053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.462124 (E_RNA)
where:
Base-Base interactions energy: -662.100
where: short stacking energy: -275.406
Base-Backbone interact. energy: 1.914
local terms energy: -357.275528
where:
bonds (distance) C4'-P energy: -85.288
bonds (distance) P-C4' energy: -63.656
flat angles C4'-P-C4' energy: -91.630
flat angles P-C4'-P energy: -51.515
tors. eta vs tors. theta energy: -65.186
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: 1, replica: 3
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1763.185658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.185658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.063699 (E_RNA)
where:
Base-Base interactions energy: -1206.305
where: short stacking energy: -503.155
Base-Backbone interact. energy: -1.713
local terms energy: -556.045427
where:
bonds (distance) C4'-P energy: -90.479
bonds (distance) P-C4' energy: -101.006
flat angles C4'-P-C4' energy: -116.722
flat angles P-C4'-P energy: -87.254
tors. eta vs tors. theta energy: -160.584
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: 2
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1700.405333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.405333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.304550 (E_RNA)
where:
Base-Base interactions energy: -1154.696
where: short stacking energy: -513.908
Base-Backbone interact. energy: -1.330
local terms energy: -545.278186
where:
bonds (distance) C4'-P energy: -94.806
bonds (distance) P-C4' energy: -93.095
flat angles C4'-P-C4' energy: -114.386
flat angles P-C4'-P energy: -88.647
tors. eta vs tors. theta energy: -154.345
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: 3, replica: 8
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1625.213418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.213418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.408798 (E_RNA)
where:
Base-Base interactions energy: -1137.725
where: short stacking energy: -493.449
Base-Backbone interact. energy: 3.030
local terms energy: -491.714274
where:
bonds (distance) C4'-P energy: -75.158
bonds (distance) P-C4' energy: -90.618
flat angles C4'-P-C4' energy: -107.518
flat angles P-C4'-P energy: -76.104
tors. eta vs tors. theta energy: -142.317
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: 4, replica: 9
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1510.896307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.896307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.440292 (E_RNA)
where:
Base-Base interactions energy: -1017.524
where: short stacking energy: -413.171
Base-Backbone interact. energy: 1.180
local terms energy: -496.096404
where:
bonds (distance) C4'-P energy: -79.257
bonds (distance) P-C4' energy: -98.152
flat angles C4'-P-C4' energy: -115.378
flat angles P-C4'-P energy: -64.987
tors. eta vs tors. theta energy: -138.324
Dist. restrs. and SS energy: 1.544 (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: 10
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1407.838568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.838568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.672309 (E_RNA)
where:
Base-Base interactions energy: -963.393
where: short stacking energy: -414.794
Base-Backbone interact. energy: -0.732
local terms energy: -444.546698
where:
bonds (distance) C4'-P energy: -80.822
bonds (distance) P-C4' energy: -81.597
flat angles C4'-P-C4' energy: -106.270
flat angles P-C4'-P energy: -60.293
tors. eta vs tors. theta energy: -115.564
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: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1280.725848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.725848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.870255 (E_RNA)
where:
Base-Base interactions energy: -844.351
where: short stacking energy: -376.619
Base-Backbone interact. energy: -0.319
local terms energy: -437.200783
where:
bonds (distance) C4'-P energy: -87.404
bonds (distance) P-C4' energy: -80.453
flat angles C4'-P-C4' energy: -102.907
flat angles P-C4'-P energy: -65.878
tors. eta vs tors. theta energy: -100.560
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: 7, replica: 5
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -1246.554332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.554332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.753973 (E_RNA)
where:
Base-Base interactions energy: -853.929
where: short stacking energy: -384.941
Base-Backbone interact. energy: -0.081
local terms energy: -393.743581
where:
bonds (distance) C4'-P energy: -61.864
bonds (distance) P-C4' energy: -86.485
flat angles C4'-P-C4' energy: -111.573
flat angles P-C4'-P energy: -39.719
tors. eta vs tors. theta energy: -94.102
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: 8, replica: 1
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -1126.592128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.592128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.539147 (E_RNA)
where:
Base-Base interactions energy: -741.597
where: short stacking energy: -316.733
Base-Backbone interact. energy: -0.925
local terms energy: -386.016609
where:
bonds (distance) C4'-P energy: -74.746
bonds (distance) P-C4' energy: -69.505
flat angles C4'-P-C4' energy: -82.031
flat angles P-C4'-P energy: -66.140
tors. eta vs tors. theta energy: -93.595
Dist. restrs. and SS energy: 1.947 (S_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: 447
Temperature: 1.300000
Total energy: -1072.158902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.158902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.232873 (E_RNA)
where:
Base-Base interactions energy: -720.157
where: short stacking energy: -297.985
Base-Backbone interact. energy: 4.767
local terms energy: -357.842789
where:
bonds (distance) C4'-P energy: -67.677
bonds (distance) P-C4' energy: -80.561
flat angles C4'-P-C4' energy: -82.311
flat angles P-C4'-P energy: -50.168
tors. eta vs tors. theta energy: -77.126
Dist. restrs. and SS energy: 1.074 (S_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: 447
Temperature: 1.350000
Total energy: -1054.389086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.389086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.869186 (E_RNA)
where:
Base-Base interactions energy: -697.409
where: short stacking energy: -295.816
Base-Backbone interact. energy: -1.048
local terms energy: -357.412012
where:
bonds (distance) C4'-P energy: -85.028
bonds (distance) P-C4' energy: -73.027
flat angles C4'-P-C4' energy: -82.838
flat angles P-C4'-P energy: -44.133
tors. eta vs tors. theta energy: -72.385
Dist. restrs. and SS energy: 1.480 (S_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: 448
Temperature: 0.900000
Total energy: -1763.371186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.371186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.915093 (E_RNA)
where:
Base-Base interactions energy: -1208.242
where: short stacking energy: -517.882
Base-Backbone interact. energy: -0.759
local terms energy: -554.914393
where:
bonds (distance) C4'-P energy: -94.488
bonds (distance) P-C4' energy: -100.978
flat angles C4'-P-C4' energy: -115.392
flat angles P-C4'-P energy: -80.860
tors. eta vs tors. theta energy: -163.196
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: 2, replica: 2
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1700.963031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.963031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.709499 (E_RNA)
where:
Base-Base interactions energy: -1168.396
where: short stacking energy: -503.455
Base-Backbone interact. energy: 2.411
local terms energy: -535.724193
where:
bonds (distance) C4'-P energy: -89.473
bonds (distance) P-C4' energy: -107.386
flat angles C4'-P-C4' energy: -109.570
flat angles P-C4'-P energy: -66.992
tors. eta vs tors. theta energy: -162.303
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: 8
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1622.602602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.602602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.158077 (E_RNA)
where:
Base-Base interactions energy: -1124.212
where: short stacking energy: -473.149
Base-Backbone interact. energy: -1.199
local terms energy: -497.747064
where:
bonds (distance) C4'-P energy: -97.287
bonds (distance) P-C4' energy: -97.102
flat angles C4'-P-C4' energy: -94.230
flat angles P-C4'-P energy: -63.824
tors. eta vs tors. theta energy: -145.304
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: 4, replica: 9
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1545.358284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.358284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.408854 (E_RNA)
where:
Base-Base interactions energy: -1053.890
where: short stacking energy: -437.839
Base-Backbone interact. energy: -0.647
local terms energy: -491.871664
where:
bonds (distance) C4'-P energy: -95.151
bonds (distance) P-C4' energy: -92.276
flat angles C4'-P-C4' energy: -107.638
flat angles P-C4'-P energy: -55.792
tors. eta vs tors. theta energy: -141.015
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: 10
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1420.268869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.268869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.827194 (E_RNA)
where:
Base-Base interactions energy: -959.651
where: short stacking energy: -396.496
Base-Backbone interact. energy: -0.871
local terms energy: -460.305121
where:
bonds (distance) C4'-P energy: -78.588
bonds (distance) P-C4' energy: -96.021
flat angles C4'-P-C4' energy: -99.032
flat angles P-C4'-P energy: -67.875
tors. eta vs tors. theta energy: -118.788
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: 6, replica: 7
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1298.616627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.616627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.513437 (E_RNA)
where:
Base-Base interactions energy: -873.623
where: short stacking energy: -392.325
Base-Backbone interact. energy: 0.760
local terms energy: -426.650720
where:
bonds (distance) C4'-P energy: -79.160
bonds (distance) P-C4' energy: -79.185
flat angles C4'-P-C4' energy: -101.701
flat angles P-C4'-P energy: -56.845
tors. eta vs tors. theta energy: -109.759
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: 1
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -1194.872181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.872181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.222514 (E_RNA)
where:
Base-Base interactions energy: -777.814
where: short stacking energy: -345.095
Base-Backbone interact. energy: -1.586
local terms energy: -416.822404
where:
bonds (distance) C4'-P energy: -85.241
bonds (distance) P-C4' energy: -92.668
flat angles C4'-P-C4' energy: -88.879
flat angles P-C4'-P energy: -53.471
tors. eta vs tors. theta energy: -96.563
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: 8, replica: 5
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -1168.593250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.593250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.168586 (E_RNA)
where:
Base-Base interactions energy: -815.354
where: short stacking energy: -317.410
Base-Backbone interact. energy: 1.774
local terms energy: -355.589419
where:
bonds (distance) C4'-P energy: -67.453
bonds (distance) P-C4' energy: -77.091
flat angles C4'-P-C4' energy: -94.163
flat angles P-C4'-P energy: -44.704
tors. eta vs tors. theta energy: -72.178
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: 9, replica: 6
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -1067.518712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.518712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.804205 (E_RNA)
where:
Base-Base interactions energy: -689.006
where: short stacking energy: -301.456
Base-Backbone interact. energy: -0.235
local terms energy: -379.562519
where:
bonds (distance) C4'-P energy: -83.540
bonds (distance) P-C4' energy: -89.344
flat angles C4'-P-C4' energy: -81.721
flat angles P-C4'-P energy: -51.653
tors. eta vs tors. theta energy: -73.304
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: 10, replica: 4
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -1031.732288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.732288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.940498 (E_RNA)
where:
Base-Base interactions energy: -662.802
where: short stacking energy: -276.695
Base-Backbone interact. energy: 0.700
local terms energy: -371.838437
where:
bonds (distance) C4'-P energy: -71.073
bonds (distance) P-C4' energy: -77.494
flat angles C4'-P-C4' energy: -81.974
flat angles P-C4'-P energy: -72.989
tors. eta vs tors. theta energy: -68.307
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: 1, replica: 3
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1788.082239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1788.082239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1788.908546 (E_RNA)
where:
Base-Base interactions energy: -1228.743
where: short stacking energy: -541.906
Base-Backbone interact. energy: -4.234
local terms energy: -555.931710
where:
bonds (distance) C4'-P energy: -99.237
bonds (distance) P-C4' energy: -88.502
flat angles C4'-P-C4' energy: -118.185
flat angles P-C4'-P energy: -81.046
tors. eta vs tors. theta energy: -168.961
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: 2, replica: 2
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1721.981781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.981781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.475681 (E_RNA)
where:
Base-Base interactions energy: -1177.320
where: short stacking energy: -519.550
Base-Backbone interact. energy: -0.601
local terms energy: -545.554828
where:
bonds (distance) C4'-P energy: -90.428
bonds (distance) P-C4' energy: -95.190
flat angles C4'-P-C4' energy: -116.891
flat angles P-C4'-P energy: -82.402
tors. eta vs tors. theta energy: -160.644
Dist. restrs. and SS energy: 1.494 (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: 8
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1621.389797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.389797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.717846 (E_RNA)
where:
Base-Base interactions energy: -1123.881
where: short stacking energy: -488.526
Base-Backbone interact. energy: 1.176
local terms energy: -502.012522
where:
bonds (distance) C4'-P energy: -91.716
bonds (distance) P-C4' energy: -86.342
flat angles C4'-P-C4' energy: -108.103
flat angles P-C4'-P energy: -66.297
tors. eta vs tors. theta energy: -149.554
Dist. restrs. and SS energy: 3.328 (S_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: 449
Temperature: 1.050000
Total energy: -1525.435025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.435025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.144084 (E_RNA)
where:
Base-Base interactions energy: -1018.568
where: short stacking energy: -436.389
Base-Backbone interact. energy: -1.574
local terms energy: -507.002028
where:
bonds (distance) C4'-P energy: -106.019
bonds (distance) P-C4' energy: -82.925
flat angles C4'-P-C4' energy: -105.977
flat angles P-C4'-P energy: -68.542
tors. eta vs tors. theta energy: -143.539
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: 5, replica: 10
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1461.098165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.098165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.411947 (E_RNA)
where:
Base-Base interactions energy: -1000.200
where: short stacking energy: -421.934
Base-Backbone interact. energy: -1.471
local terms energy: -460.741291
where:
bonds (distance) C4'-P energy: -80.571
bonds (distance) P-C4' energy: -88.280
flat angles C4'-P-C4' energy: -109.568
flat angles P-C4'-P energy: -61.299
tors. eta vs tors. theta energy: -121.023
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: 6, replica: 7
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1293.694989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.694989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.712253 (E_RNA)
where:
Base-Base interactions energy: -847.379
where: short stacking energy: -370.084
Base-Backbone interact. energy: -1.704
local terms energy: -445.629552
where:
bonds (distance) C4'-P energy: -84.089
bonds (distance) P-C4' energy: -89.939
flat angles C4'-P-C4' energy: -98.081
flat angles P-C4'-P energy: -66.730
tors. eta vs tors. theta energy: -106.791
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: 7, replica: 1
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -1182.658926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.658926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.125442 (E_RNA)
where:
Base-Base interactions energy: -781.887
where: short stacking energy: -372.242
Base-Backbone interact. energy: -0.602
local terms energy: -402.635667
where:
bonds (distance) C4'-P energy: -67.274
bonds (distance) P-C4' energy: -97.081
flat angles C4'-P-C4' energy: -80.290
flat angles P-C4'-P energy: -62.722
tors. eta vs tors. theta energy: -95.269
Dist. restrs. and SS energy: 2.467 (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: 5
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -1214.631560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.631560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.263053 (E_RNA)
where:
Base-Base interactions energy: -821.419
where: short stacking energy: -363.450
Base-Backbone interact. energy: -1.596
local terms energy: -393.247419
where:
bonds (distance) C4'-P energy: -76.456
bonds (distance) P-C4' energy: -62.472
flat angles C4'-P-C4' energy: -93.367
flat angles P-C4'-P energy: -53.823
tors. eta vs tors. theta energy: -107.129
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: 9, replica: 6
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -1049.248523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.248523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.073680 (E_RNA)
where:
Base-Base interactions energy: -688.672
where: short stacking energy: -295.305
Base-Backbone interact. energy: -0.806
local terms energy: -360.595833
where:
bonds (distance) C4'-P energy: -76.049
bonds (distance) P-C4' energy: -85.741
flat angles C4'-P-C4' energy: -89.741
flat angles P-C4'-P energy: -36.011
tors. eta vs tors. theta energy: -73.053
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: 10, replica: 4
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -1023.877437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.877437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.550986 (E_RNA)
where:
Base-Base interactions energy: -681.285
where: short stacking energy: -278.746
Base-Backbone interact. energy: 2.609
local terms energy: -346.875224
where:
bonds (distance) C4'-P energy: -73.704
bonds (distance) P-C4' energy: -72.234
flat angles C4'-P-C4' energy: -89.294
flat angles P-C4'-P energy: -32.155
tors. eta vs tors. theta energy: -79.487
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: 1, replica: 3
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1797.967979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1797.967979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1799.652174 (E_RNA)
where:
Base-Base interactions energy: -1244.115
where: short stacking energy: -536.012
Base-Backbone interact. energy: 0.280
local terms energy: -555.817684
where:
bonds (distance) C4'-P energy: -99.504
bonds (distance) P-C4' energy: -93.151
flat angles C4'-P-C4' energy: -111.867
flat angles P-C4'-P energy: -76.121
tors. eta vs tors. theta energy: -175.175
Dist. restrs. and SS energy: 1.684 (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: 2
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1705.500393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.500393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.015342 (E_RNA)
where:
Base-Base interactions energy: -1168.796
where: short stacking energy: -503.199
Base-Backbone interact. energy: -1.215
local terms energy: -536.004695
where:
bonds (distance) C4'-P energy: -95.060
bonds (distance) P-C4' energy: -89.672
flat angles C4'-P-C4' energy: -112.245
flat angles P-C4'-P energy: -76.715
tors. eta vs tors. theta energy: -162.312
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: 8
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1624.025018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.025018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.349396 (E_RNA)
where:
Base-Base interactions energy: -1122.346
where: short stacking energy: -499.162
Base-Backbone interact. energy: -0.756
local terms energy: -502.246647
where:
bonds (distance) C4'-P energy: -79.308
bonds (distance) P-C4' energy: -85.981
flat angles C4'-P-C4' energy: -110.004
flat angles P-C4'-P energy: -73.656
tors. eta vs tors. theta energy: -153.298
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: 4, replica: 9
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1523.361269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.361269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.855746 (E_RNA)
where:
Base-Base interactions energy: -1035.206
where: short stacking energy: -437.503
Base-Backbone interact. energy: 2.653
local terms energy: -491.302284
where:
bonds (distance) C4'-P energy: -87.785
bonds (distance) P-C4' energy: -94.336
flat angles C4'-P-C4' energy: -106.105
flat angles P-C4'-P energy: -74.140
tors. eta vs tors. theta energy: -128.937
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: 5, replica: 7
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1354.455109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.455109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.936676 (E_RNA)
where:
Base-Base interactions energy: -882.766
where: short stacking energy: -405.543
Base-Backbone interact. energy: -1.453
local terms energy: -470.717058
where:
bonds (distance) C4'-P energy: -92.632
bonds (distance) P-C4' energy: -82.759
flat angles C4'-P-C4' energy: -103.516
flat angles P-C4'-P energy: -69.662
tors. eta vs tors. theta energy: -122.148
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: 6, replica: 10
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -1416.338725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.338725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.349175 (E_RNA)
where:
Base-Base interactions energy: -980.518
where: short stacking energy: -409.037
Base-Backbone interact. energy: 1.249
local terms energy: -438.079790
where:
bonds (distance) C4'-P energy: -80.255
bonds (distance) P-C4' energy: -76.810
flat angles C4'-P-C4' energy: -104.639
flat angles P-C4'-P energy: -52.271
tors. eta vs tors. theta energy: -124.106
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: 5
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -1247.027438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.027438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.797221 (E_RNA)
where:
Base-Base interactions energy: -850.234
where: short stacking energy: -363.077
Base-Backbone interact. energy: -0.209
local terms energy: -398.354409
where:
bonds (distance) C4'-P energy: -74.623
bonds (distance) P-C4' energy: -76.830
flat angles C4'-P-C4' energy: -86.221
flat angles P-C4'-P energy: -63.879
tors. eta vs tors. theta energy: -96.801
Dist. restrs. and SS energy: 1.770 (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: 1
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -1153.166094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.166094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.389798 (E_RNA)
where:
Base-Base interactions energy: -767.254
where: short stacking energy: -319.225
Base-Backbone interact. energy: -0.434
local terms energy: -386.701875
where:
bonds (distance) C4'-P energy: -65.318
bonds (distance) P-C4' energy: -75.329
flat angles C4'-P-C4' energy: -88.174
flat angles P-C4'-P energy: -62.672
tors. eta vs tors. theta energy: -95.208
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: 6
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -1041.988724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.988724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.594896 (E_RNA)
where:
Base-Base interactions energy: -677.944
where: short stacking energy: -290.322
Base-Backbone interact. energy: 1.014
local terms energy: -365.664738
where:
bonds (distance) C4'-P energy: -77.679
bonds (distance) P-C4' energy: -79.466
flat angles C4'-P-C4' energy: -91.074
flat angles P-C4'-P energy: -51.794
tors. eta vs tors. theta energy: -65.653
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: 10, replica: 4
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -1024.268621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.268621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.349616 (E_RNA)
where:
Base-Base interactions energy: -685.892
where: short stacking energy: -287.859
Base-Backbone interact. energy: -1.075
local terms energy: -338.383329
where:
bonds (distance) C4'-P energy: -54.172
bonds (distance) P-C4' energy: -84.707
flat angles C4'-P-C4' energy: -80.394
flat angles P-C4'-P energy: -49.160
tors. eta vs tors. theta energy: -69.951
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: 1, replica: 3
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1793.183677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1793.183677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1794.884407 (E_RNA)
where:
Base-Base interactions energy: -1229.601
where: short stacking energy: -523.231
Base-Backbone interact. energy: -0.021
local terms energy: -565.263187
where:
bonds (distance) C4'-P energy: -106.737
bonds (distance) P-C4' energy: -97.593
flat angles C4'-P-C4' energy: -115.833
flat angles P-C4'-P energy: -79.740
tors. eta vs tors. theta energy: -165.361
Dist. restrs. and SS energy: 1.701 (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: 2
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1710.046547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.046547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.411685 (E_RNA)
where:
Base-Base interactions energy: -1194.861
where: short stacking energy: -510.889
Base-Backbone interact. energy: 2.778
local terms energy: -518.328294
where:
bonds (distance) C4'-P energy: -89.182
bonds (distance) P-C4' energy: -95.784
flat angles C4'-P-C4' energy: -110.365
flat angles P-C4'-P energy: -67.912
tors. eta vs tors. theta energy: -155.086
Dist. restrs. and SS energy: 0.365 (S_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: 451
Temperature: 1.000000
Total energy: -1621.356416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.356416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.840089 (E_RNA)
where:
Base-Base interactions energy: -1127.886
where: short stacking energy: -483.275
Base-Backbone interact. energy: -0.761
local terms energy: -494.193685
where:
bonds (distance) C4'-P energy: -87.972
bonds (distance) P-C4' energy: -90.316
flat angles C4'-P-C4' energy: -102.987
flat angles P-C4'-P energy: -65.788
tors. eta vs tors. theta energy: -147.130
Dist. restrs. and SS energy: 1.484 (S_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: 451
Temperature: 1.050000
Total energy: -1544.057952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.057952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.171272 (E_RNA)
where:
Base-Base interactions energy: -1060.878
where: short stacking energy: -456.356
Base-Backbone interact. energy: -0.541
local terms energy: -484.752005
where:
bonds (distance) C4'-P energy: -85.781
bonds (distance) P-C4' energy: -91.610
flat angles C4'-P-C4' energy: -103.645
flat angles P-C4'-P energy: -59.444
tors. eta vs tors. theta energy: -144.272
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: 5, replica: 7
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1367.779245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.779245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.968168 (E_RNA)
where:
Base-Base interactions energy: -921.258
where: short stacking energy: -411.541
Base-Backbone interact. energy: -1.300
local terms energy: -446.410141
where:
bonds (distance) C4'-P energy: -82.159
bonds (distance) P-C4' energy: -87.357
flat angles C4'-P-C4' energy: -93.339
flat angles P-C4'-P energy: -68.127
tors. eta vs tors. theta energy: -115.429
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: 6, replica: 10
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -1405.891298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.891298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.222975 (E_RNA)
where:
Base-Base interactions energy: -938.624
where: short stacking energy: -400.403
Base-Backbone interact. energy: -0.808
local terms energy: -467.790201
where:
bonds (distance) C4'-P energy: -78.903
bonds (distance) P-C4' energy: -93.860
flat angles C4'-P-C4' energy: -98.158
flat angles P-C4'-P energy: -69.167
tors. eta vs tors. theta energy: -127.703
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: 5
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -1266.761581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.761581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.806548 (E_RNA)
where:
Base-Base interactions energy: -863.409
where: short stacking energy: -379.912
Base-Backbone interact. energy: -0.736
local terms energy: -403.661945
where:
bonds (distance) C4'-P energy: -77.695
bonds (distance) P-C4' energy: -73.549
flat angles C4'-P-C4' energy: -86.632
flat angles P-C4'-P energy: -58.342
tors. eta vs tors. theta energy: -107.444
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: 8, replica: 1
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -1187.297642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.297642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.567482 (E_RNA)
where:
Base-Base interactions energy: -790.039
where: short stacking energy: -332.424
Base-Backbone interact. energy: -0.905
local terms energy: -397.623169
where:
bonds (distance) C4'-P energy: -80.338
bonds (distance) P-C4' energy: -86.933
flat angles C4'-P-C4' energy: -82.547
flat angles P-C4'-P energy: -54.896
tors. eta vs tors. theta energy: -92.909
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: 9, replica: 6
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -1052.515650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.515650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.033548 (E_RNA)
where:
Base-Base interactions energy: -690.935
where: short stacking energy: -301.998
Base-Backbone interact. energy: -2.331
local terms energy: -360.767548
where:
bonds (distance) C4'-P energy: -72.575
bonds (distance) P-C4' energy: -77.747
flat angles C4'-P-C4' energy: -84.880
flat angles P-C4'-P energy: -44.732
tors. eta vs tors. theta energy: -80.834
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: 10, replica: 4
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -1024.131721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.131721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.293982 (E_RNA)
where:
Base-Base interactions energy: -673.299
where: short stacking energy: -294.774
Base-Backbone interact. energy: 8.305
local terms energy: -360.300048
where:
bonds (distance) C4'-P energy: -73.286
bonds (distance) P-C4' energy: -78.004
flat angles C4'-P-C4' energy: -92.722
flat angles P-C4'-P energy: -44.700
tors. eta vs tors. theta energy: -71.588
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: 1, replica: 3
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1779.074815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1779.074815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1779.936697 (E_RNA)
where:
Base-Base interactions energy: -1232.211
where: short stacking energy: -525.263
Base-Backbone interact. energy: -1.315
local terms energy: -546.410579
where:
bonds (distance) C4'-P energy: -86.825
bonds (distance) P-C4' energy: -102.636
flat angles C4'-P-C4' energy: -112.760
flat angles P-C4'-P energy: -74.622
tors. eta vs tors. theta energy: -169.567
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: 2, replica: 2
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1687.950021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.950021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.755917 (E_RNA)
where:
Base-Base interactions energy: -1158.587
where: short stacking energy: -505.320
Base-Backbone interact. energy: -0.318
local terms energy: -530.850946
where:
bonds (distance) C4'-P energy: -94.276
bonds (distance) P-C4' energy: -104.577
flat angles C4'-P-C4' energy: -103.637
flat angles P-C4'-P energy: -74.150
tors. eta vs tors. theta energy: -154.211
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: 3, replica: 8
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1618.896313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.896313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.895454 (E_RNA)
where:
Base-Base interactions energy: -1105.889
where: short stacking energy: -485.988
Base-Backbone interact. energy: -0.437
local terms energy: -513.570218
where:
bonds (distance) C4'-P energy: -99.062
bonds (distance) P-C4' energy: -88.157
flat angles C4'-P-C4' energy: -104.077
flat angles P-C4'-P energy: -69.822
tors. eta vs tors. theta energy: -152.453
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: 4, replica: 9
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1524.655656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.655656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.110057 (E_RNA)
where:
Base-Base interactions energy: -1058.596
where: short stacking energy: -445.730
Base-Backbone interact. energy: -1.445
local terms energy: -466.068415
where:
bonds (distance) C4'-P energy: -92.644
bonds (distance) P-C4' energy: -79.488
flat angles C4'-P-C4' energy: -93.948
flat angles P-C4'-P energy: -60.442
tors. eta vs tors. theta energy: -139.547
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: 10
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1427.079405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.079405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.752683 (E_RNA)
where:
Base-Base interactions energy: -983.182
where: short stacking energy: -394.323
Base-Backbone interact. energy: 0.041
local terms energy: -444.611926
where:
bonds (distance) C4'-P energy: -66.312
bonds (distance) P-C4' energy: -92.468
flat angles C4'-P-C4' energy: -102.105
flat angles P-C4'-P energy: -74.997
tors. eta vs tors. theta energy: -108.730
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: 6, replica: 7
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -1299.499293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.499293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.570270 (E_RNA)
where:
Base-Base interactions energy: -870.866
where: short stacking energy: -392.316
Base-Backbone interact. energy: -0.543
local terms energy: -429.160760
where:
bonds (distance) C4'-P energy: -84.024
bonds (distance) P-C4' energy: -77.015
flat angles C4'-P-C4' energy: -99.511
flat angles P-C4'-P energy: -62.757
tors. eta vs tors. theta energy: -105.854
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: 5
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -1276.170701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.170701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.990114 (E_RNA)
where:
Base-Base interactions energy: -841.075
where: short stacking energy: -369.787
Base-Backbone interact. energy: -1.997
local terms energy: -434.918201
where:
bonds (distance) C4'-P energy: -90.767
bonds (distance) P-C4' energy: -87.851
flat angles C4'-P-C4' energy: -93.376
flat angles P-C4'-P energy: -55.597
tors. eta vs tors. theta energy: -107.326
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: 8, replica: 1
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -1165.484575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.484575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.408932 (E_RNA)
where:
Base-Base interactions energy: -760.614
where: short stacking energy: -319.826
Base-Backbone interact. energy: 0.799
local terms energy: -406.593722
where:
bonds (distance) C4'-P energy: -76.528
bonds (distance) P-C4' energy: -96.173
flat angles C4'-P-C4' energy: -91.674
flat angles P-C4'-P energy: -60.461
tors. eta vs tors. theta energy: -81.758
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: 9, replica: 4
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -1048.753738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.753738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.433313 (E_RNA)
where:
Base-Base interactions energy: -668.712
where: short stacking energy: -292.982
Base-Backbone interact. energy: -0.741
local terms energy: -380.980378
where:
bonds (distance) C4'-P energy: -78.326
bonds (distance) P-C4' energy: -83.321
flat angles C4'-P-C4' energy: -92.365
flat angles P-C4'-P energy: -47.809
tors. eta vs tors. theta energy: -79.159
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: 10, replica: 6
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -1045.520212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.520212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.139948 (E_RNA)
where:
Base-Base interactions energy: -695.985
where: short stacking energy: -296.031
Base-Backbone interact. energy: 2.426
local terms energy: -354.580704
where:
bonds (distance) C4'-P energy: -76.371
bonds (distance) P-C4' energy: -70.651
flat angles C4'-P-C4' energy: -85.486
flat angles P-C4'-P energy: -54.172
tors. eta vs tors. theta energy: -67.901
Dist. restrs. and SS energy: 2.620 (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: 3
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1786.277455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1786.277455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1787.089593 (E_RNA)
where:
Base-Base interactions energy: -1249.154
where: short stacking energy: -521.379
Base-Backbone interact. energy: 0.301
local terms energy: -538.237044
where:
bonds (distance) C4'-P energy: -94.586
bonds (distance) P-C4' energy: -101.716
flat angles C4'-P-C4' energy: -107.104
flat angles P-C4'-P energy: -70.748
tors. eta vs tors. theta energy: -164.082
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: 2, replica: 2
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1664.688256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.688256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.357862 (E_RNA)
where:
Base-Base interactions energy: -1154.943
where: short stacking energy: -484.414
Base-Backbone interact. energy: -3.217
local terms energy: -508.197725
where:
bonds (distance) C4'-P energy: -89.792
bonds (distance) P-C4' energy: -94.850
flat angles C4'-P-C4' energy: -111.823
flat angles P-C4'-P energy: -70.709
tors. eta vs tors. theta energy: -141.024
Dist. restrs. and SS energy: 1.670 (S_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: 453
Temperature: 1.000000
Total energy: -1609.371028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.371028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.657742 (E_RNA)
where:
Base-Base interactions energy: -1088.097
where: short stacking energy: -480.100
Base-Backbone interact. energy: -1.999
local terms energy: -519.562224
where:
bonds (distance) C4'-P energy: -99.217
bonds (distance) P-C4' energy: -95.529
flat angles C4'-P-C4' energy: -106.551
flat angles P-C4'-P energy: -71.015
tors. eta vs tors. theta energy: -147.250
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: 4, replica: 9
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1505.933454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.933454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.117692 (E_RNA)
where:
Base-Base interactions energy: -1022.614
where: short stacking energy: -441.671
Base-Backbone interact. energy: -1.366
local terms energy: -483.137336
where:
bonds (distance) C4'-P energy: -83.199
bonds (distance) P-C4' energy: -90.199
flat angles C4'-P-C4' energy: -107.583
flat angles P-C4'-P energy: -63.509
tors. eta vs tors. theta energy: -138.647
Dist. restrs. and SS energy: 1.184 (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: 10
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1422.158056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.158056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.760511 (E_RNA)
where:
Base-Base interactions energy: -970.972
where: short stacking energy: -412.611
Base-Backbone interact. energy: 3.322
local terms energy: -455.110631
where:
bonds (distance) C4'-P energy: -81.527
bonds (distance) P-C4' energy: -82.960
flat angles C4'-P-C4' energy: -104.736
flat angles P-C4'-P energy: -70.931
tors. eta vs tors. theta energy: -114.957
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: 6, replica: 5
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -1303.680720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.680720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.659707 (E_RNA)
where:
Base-Base interactions energy: -857.857
where: short stacking energy: -370.490
Base-Backbone interact. energy: -1.728
local terms energy: -446.075038
where:
bonds (distance) C4'-P energy: -79.635
bonds (distance) P-C4' energy: -89.265
flat angles C4'-P-C4' energy: -90.862
flat angles P-C4'-P energy: -62.639
tors. eta vs tors. theta energy: -123.674
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: 7, replica: 7
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -1269.060602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.060602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.033853 (E_RNA)
where:
Base-Base interactions energy: -857.637
where: short stacking energy: -367.370
Base-Backbone interact. energy: -1.720
local terms energy: -410.676933
where:
bonds (distance) C4'-P energy: -86.603
bonds (distance) P-C4' energy: -75.147
flat angles C4'-P-C4' energy: -92.849
flat angles P-C4'-P energy: -53.945
tors. eta vs tors. theta energy: -102.133
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: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -1132.627139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.627139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.001733 (E_RNA)
where:
Base-Base interactions energy: -722.638
where: short stacking energy: -325.379
Base-Backbone interact. energy: -2.552
local terms energy: -408.811315
where:
bonds (distance) C4'-P energy: -77.591
bonds (distance) P-C4' energy: -91.747
flat angles C4'-P-C4' energy: -91.166
flat angles P-C4'-P energy: -61.457
tors. eta vs tors. theta energy: -86.851
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: 9, replica: 4
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -1092.044746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.044746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.730038 (E_RNA)
where:
Base-Base interactions energy: -714.383
where: short stacking energy: -298.952
Base-Backbone interact. energy: 1.690
local terms energy: -380.037220
where:
bonds (distance) C4'-P energy: -77.510
bonds (distance) P-C4' energy: -83.135
flat angles C4'-P-C4' energy: -89.392
flat angles P-C4'-P energy: -60.627
tors. eta vs tors. theta energy: -69.374
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: 10, replica: 6
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -1034.448796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.448796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.533846 (E_RNA)
where:
Base-Base interactions energy: -687.109
where: short stacking energy: -287.410
Base-Backbone interact. energy: -0.224
local terms energy: -348.201037
where:
bonds (distance) C4'-P energy: -73.583
bonds (distance) P-C4' energy: -86.225
flat angles C4'-P-C4' energy: -82.072
flat angles P-C4'-P energy: -39.897
tors. eta vs tors. theta energy: -66.424
Dist. restrs. and SS energy: 1.085 (S_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: 454
Temperature: 0.900000
Total energy: -1771.014126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.014126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.635492 (E_RNA)
where:
Base-Base interactions energy: -1199.533
where: short stacking energy: -517.155
Base-Backbone interact. energy: -3.572
local terms energy: -569.530835
where:
bonds (distance) C4'-P energy: -95.800
bonds (distance) P-C4' energy: -105.656
flat angles C4'-P-C4' energy: -111.375
flat angles P-C4'-P energy: -81.916
tors. eta vs tors. theta energy: -174.784
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: 2, replica: 2
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1698.964735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.964735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.985666 (E_RNA)
where:
Base-Base interactions energy: -1174.984
where: short stacking energy: -510.505
Base-Backbone interact. energy: -0.034
local terms energy: -524.967262
where:
bonds (distance) C4'-P energy: -77.427
bonds (distance) P-C4' energy: -94.172
flat angles C4'-P-C4' energy: -114.438
flat angles P-C4'-P energy: -83.803
tors. eta vs tors. theta energy: -155.126
Dist. restrs. and SS energy: 1.021 (S_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: 454
Temperature: 1.000000
Total energy: -1611.073648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.073648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.588921 (E_RNA)
where:
Base-Base interactions energy: -1099.312
where: short stacking energy: -459.521
Base-Backbone interact. energy: -0.570
local terms energy: -511.706735
where:
bonds (distance) C4'-P energy: -90.289
bonds (distance) P-C4' energy: -103.043
flat angles C4'-P-C4' energy: -103.312
flat angles P-C4'-P energy: -75.661
tors. eta vs tors. theta energy: -139.401
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: 9
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1487.360449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.360449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.843114 (E_RNA)
where:
Base-Base interactions energy: -1019.004
where: short stacking energy: -443.381
Base-Backbone interact. energy: -1.017
local terms energy: -468.821204
where:
bonds (distance) C4'-P energy: -87.092
bonds (distance) P-C4' energy: -73.954
flat angles C4'-P-C4' energy: -104.650
flat angles P-C4'-P energy: -59.763
tors. eta vs tors. theta energy: -143.363
Dist. restrs. and SS energy: 1.483 (S_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: 454
Temperature: 1.100000
Total energy: -1434.010712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.010712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.830999 (E_RNA)
where:
Base-Base interactions energy: -997.499
where: short stacking energy: -421.753
Base-Backbone interact. energy: 1.501
local terms energy: -439.833207
where:
bonds (distance) C4'-P energy: -88.774
bonds (distance) P-C4' energy: -82.248
flat angles C4'-P-C4' energy: -98.014
flat angles P-C4'-P energy: -51.130
tors. eta vs tors. theta energy: -119.668
Dist. restrs. and SS energy: 1.820 (S_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: 454
Temperature: 1.150000
Total energy: -1305.083563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.083563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.959810 (E_RNA)
where:
Base-Base interactions energy: -860.803
where: short stacking energy: -371.712
Base-Backbone interact. energy: 0.433
local terms energy: -445.589282
where:
bonds (distance) C4'-P energy: -91.521
bonds (distance) P-C4' energy: -86.488
flat angles C4'-P-C4' energy: -95.555
flat angles P-C4'-P energy: -65.226
tors. eta vs tors. theta energy: -106.800
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: 7, replica: 7
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -1234.391543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.391543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.099361 (E_RNA)
where:
Base-Base interactions energy: -832.543
where: short stacking energy: -349.453
Base-Backbone interact. energy: 1.060
local terms energy: -403.616228
where:
bonds (distance) C4'-P energy: -75.899
bonds (distance) P-C4' energy: -74.834
flat angles C4'-P-C4' energy: -95.326
flat angles P-C4'-P energy: -61.918
tors. eta vs tors. theta energy: -95.638
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: 8, replica: 1
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -1162.814063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.814063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.812847 (E_RNA)
where:
Base-Base interactions energy: -759.190
where: short stacking energy: -322.900
Base-Backbone interact. energy: 0.022
local terms energy: -404.644826
where:
bonds (distance) C4'-P energy: -85.821
bonds (distance) P-C4' energy: -82.297
flat angles C4'-P-C4' energy: -94.846
flat angles P-C4'-P energy: -61.308
tors. eta vs tors. theta energy: -80.373
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: 4
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -1094.975512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.975512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.178899 (E_RNA)
where:
Base-Base interactions energy: -724.950
where: short stacking energy: -322.920
Base-Backbone interact. energy: -2.959
local terms energy: -369.269678
where:
bonds (distance) C4'-P energy: -88.497
bonds (distance) P-C4' energy: -69.502
flat angles C4'-P-C4' energy: -76.508
flat angles P-C4'-P energy: -48.844
tors. eta vs tors. theta energy: -85.919
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: 10, replica: 6
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -1026.634214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.634214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.918991 (E_RNA)
where:
Base-Base interactions energy: -672.795
where: short stacking energy: -289.819
Base-Backbone interact. energy: 1.873
local terms energy: -358.997392
where:
bonds (distance) C4'-P energy: -69.302
bonds (distance) P-C4' energy: -83.510
flat angles C4'-P-C4' energy: -76.188
flat angles P-C4'-P energy: -53.386
tors. eta vs tors. theta energy: -76.613
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: 1, replica: 3
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1779.771743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1779.771743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1781.598653 (E_RNA)
where:
Base-Base interactions energy: -1204.999
where: short stacking energy: -527.135
Base-Backbone interact. energy: -1.592
local terms energy: -575.008315
where:
bonds (distance) C4'-P energy: -95.258
bonds (distance) P-C4' energy: -111.294
flat angles C4'-P-C4' energy: -109.400
flat angles P-C4'-P energy: -86.663
tors. eta vs tors. theta energy: -172.393
Dist. restrs. and SS energy: 1.827 (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: 2
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1715.243613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1715.243613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1716.386219 (E_RNA)
where:
Base-Base interactions energy: -1194.525
where: short stacking energy: -510.335
Base-Backbone interact. energy: -2.651
local terms energy: -519.210508
where:
bonds (distance) C4'-P energy: -96.673
bonds (distance) P-C4' energy: -86.469
flat angles C4'-P-C4' energy: -107.358
flat angles P-C4'-P energy: -75.873
tors. eta vs tors. theta energy: -152.838
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: 3, replica: 8
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1633.586987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.586987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.196536 (E_RNA)
where:
Base-Base interactions energy: -1134.671
where: short stacking energy: -473.986
Base-Backbone interact. energy: 0.607
local terms energy: -501.132224
where:
bonds (distance) C4'-P energy: -84.175
bonds (distance) P-C4' energy: -101.149
flat angles C4'-P-C4' energy: -112.939
flat angles P-C4'-P energy: -53.767
tors. eta vs tors. theta energy: -149.103
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: 4, replica: 9
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1494.617555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.617555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.220301 (E_RNA)
where:
Base-Base interactions energy: -1020.394
where: short stacking energy: -447.432
Base-Backbone interact. energy: 1.687
local terms energy: -476.513519
where:
bonds (distance) C4'-P energy: -84.065
bonds (distance) P-C4' energy: -77.639
flat angles C4'-P-C4' energy: -109.866
flat angles P-C4'-P energy: -64.208
tors. eta vs tors. theta energy: -140.736
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: 10
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1386.571213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.571213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.429419 (E_RNA)
where:
Base-Base interactions energy: -935.526
where: short stacking energy: -421.781
Base-Backbone interact. energy: 0.258
local terms energy: -452.161259
where:
bonds (distance) C4'-P energy: -69.117
bonds (distance) P-C4' energy: -96.002
flat angles C4'-P-C4' energy: -105.625
flat angles P-C4'-P energy: -67.662
tors. eta vs tors. theta energy: -113.756
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: 6, replica: 5
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -1267.802608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.802608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.109360 (E_RNA)
where:
Base-Base interactions energy: -841.404
where: short stacking energy: -366.622
Base-Backbone interact. energy: -0.046
local terms energy: -427.659484
where:
bonds (distance) C4'-P energy: -87.958
bonds (distance) P-C4' energy: -84.699
flat angles C4'-P-C4' energy: -99.232
flat angles P-C4'-P energy: -54.986
tors. eta vs tors. theta energy: -100.784
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: 7, replica: 7
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -1252.920578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.920578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.921919 (E_RNA)
where:
Base-Base interactions energy: -834.659
where: short stacking energy: -357.228
Base-Backbone interact. energy: -0.846
local terms energy: -419.416495
where:
bonds (distance) C4'-P energy: -76.266
bonds (distance) P-C4' energy: -91.890
flat angles C4'-P-C4' energy: -91.008
flat angles P-C4'-P energy: -60.666
tors. eta vs tors. theta energy: -99.588
Dist. restrs. and SS energy: 2.001 (S_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: 455
Temperature: 1.250000
Total energy: -1215.949247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.949247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.355108 (E_RNA)
where:
Base-Base interactions energy: -812.589
where: short stacking energy: -354.285
Base-Backbone interact. energy: 0.142
local terms energy: -405.908403
where:
bonds (distance) C4'-P energy: -64.472
bonds (distance) P-C4' energy: -66.751
flat angles C4'-P-C4' energy: -102.792
flat angles P-C4'-P energy: -62.400
tors. eta vs tors. theta energy: -109.493
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: 4
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -1093.619714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.619714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.154571 (E_RNA)
where:
Base-Base interactions energy: -729.943
where: short stacking energy: -315.013
Base-Backbone interact. energy: 6.156
local terms energy: -372.367327
where:
bonds (distance) C4'-P energy: -71.785
bonds (distance) P-C4' energy: -73.321
flat angles C4'-P-C4' energy: -84.910
flat angles P-C4'-P energy: -59.845
tors. eta vs tors. theta energy: -82.506
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: 10, replica: 6
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -1023.787972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.787972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.084061 (E_RNA)
where:
Base-Base interactions energy: -697.093
where: short stacking energy: -282.903
Base-Backbone interact. energy: 2.411
local terms energy: -329.401743
where:
bonds (distance) C4'-P energy: -45.391
bonds (distance) P-C4' energy: -67.939
flat angles C4'-P-C4' energy: -88.057
flat angles P-C4'-P energy: -63.616
tors. eta vs tors. theta energy: -64.399
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: 1, replica: 3
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1764.920709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.920709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1766.062121 (E_RNA)
where:
Base-Base interactions energy: -1226.644
where: short stacking energy: -518.156
Base-Backbone interact. energy: -1.040
local terms energy: -538.377537
where:
bonds (distance) C4'-P energy: -93.351
bonds (distance) P-C4' energy: -91.134
flat angles C4'-P-C4' energy: -113.336
flat angles P-C4'-P energy: -78.210
tors. eta vs tors. theta energy: -162.347
Dist. restrs. and SS energy: 1.141 (S_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: 456
Temperature: 0.950000
Total energy: -1702.658947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.658947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.455038 (E_RNA)
where:
Base-Base interactions energy: -1169.172
where: short stacking energy: -499.055
Base-Backbone interact. energy: -0.913
local terms energy: -533.369426
where:
bonds (distance) C4'-P energy: -97.717
bonds (distance) P-C4' energy: -103.747
flat angles C4'-P-C4' energy: -103.550
flat angles P-C4'-P energy: -72.367
tors. eta vs tors. theta energy: -155.988
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: 3, replica: 8
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1608.759567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.759567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.228527 (E_RNA)
where:
Base-Base interactions energy: -1109.826
where: short stacking energy: -450.378
Base-Backbone interact. energy: -2.448
local terms energy: -496.954626
where:
bonds (distance) C4'-P energy: -90.824
bonds (distance) P-C4' energy: -90.442
flat angles C4'-P-C4' energy: -103.744
flat angles P-C4'-P energy: -67.075
tors. eta vs tors. theta energy: -144.869
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: 4, replica: 9
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1518.836585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.836585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.544625 (E_RNA)
where:
Base-Base interactions energy: -1058.792
where: short stacking energy: -452.141
Base-Backbone interact. energy: -0.511
local terms energy: -460.242107
where:
bonds (distance) C4'-P energy: -78.116
bonds (distance) P-C4' energy: -78.182
flat angles C4'-P-C4' energy: -100.990
flat angles P-C4'-P energy: -71.062
tors. eta vs tors. theta energy: -131.892
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: 5, replica: 10
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1385.816976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.816976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.640874 (E_RNA)
where:
Base-Base interactions energy: -934.572
where: short stacking energy: -410.028
Base-Backbone interact. energy: 0.136
local terms energy: -454.204466
where:
bonds (distance) C4'-P energy: -87.968
bonds (distance) P-C4' energy: -95.810
flat angles C4'-P-C4' energy: -92.291
flat angles P-C4'-P energy: -63.805
tors. eta vs tors. theta energy: -114.330
Dist. restrs. and SS energy: 2.824 (S_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: 456
Temperature: 1.150000
Total energy: -1264.530575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.530575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.562210 (E_RNA)
where:
Base-Base interactions energy: -833.741
where: short stacking energy: -371.502
Base-Backbone interact. energy: -1.476
local terms energy: -431.345378
where:
bonds (distance) C4'-P energy: -89.674
bonds (distance) P-C4' energy: -86.628
flat angles C4'-P-C4' energy: -84.060
flat angles P-C4'-P energy: -65.645
tors. eta vs tors. theta energy: -105.339
Dist. restrs. and SS energy: 2.032 (S_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: 456
Temperature: 1.200000
Total energy: -1293.072761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.072761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.713699 (E_RNA)
where:
Base-Base interactions energy: -872.365
where: short stacking energy: -385.849
Base-Backbone interact. energy: -1.226
local terms energy: -420.122443
where:
bonds (distance) C4'-P energy: -80.893
bonds (distance) P-C4' energy: -79.036
flat angles C4'-P-C4' energy: -86.250
flat angles P-C4'-P energy: -67.331
tors. eta vs tors. theta energy: -106.613
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: 8, replica: 7
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -1200.223869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.223869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.788296 (E_RNA)
where:
Base-Base interactions energy: -808.678
where: short stacking energy: -347.870
Base-Backbone interact. energy: -3.054
local terms energy: -391.055959
where:
bonds (distance) C4'-P energy: -64.406
bonds (distance) P-C4' energy: -81.038
flat angles C4'-P-C4' energy: -87.953
flat angles P-C4'-P energy: -43.573
tors. eta vs tors. theta energy: -114.086
Dist. restrs. and SS energy: 2.564 (S_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: 456
Temperature: 1.300000
Total energy: -1110.844331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.844331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.833404 (E_RNA)
where:
Base-Base interactions energy: -733.333
where: short stacking energy: -317.767
Base-Backbone interact. energy: -0.158
local terms energy: -378.342516
where:
bonds (distance) C4'-P energy: -71.823
bonds (distance) P-C4' energy: -64.227
flat angles C4'-P-C4' energy: -90.422
flat angles P-C4'-P energy: -64.573
tors. eta vs tors. theta energy: -87.298
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: 6
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -1011.105551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.105551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.009946 (E_RNA)
where:
Base-Base interactions energy: -667.476
where: short stacking energy: -267.657
Base-Backbone interact. energy: -3.173
local terms energy: -342.361163
where:
bonds (distance) C4'-P energy: -73.197
bonds (distance) P-C4' energy: -78.114
flat angles C4'-P-C4' energy: -77.829
flat angles P-C4'-P energy: -44.324
tors. eta vs tors. theta energy: -68.898
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: 1, replica: 3
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1763.646951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.646951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.234310 (E_RNA)
where:
Base-Base interactions energy: -1199.990
where: short stacking energy: -516.604
Base-Backbone interact. energy: -0.639
local terms energy: -563.605343
where:
bonds (distance) C4'-P energy: -99.843
bonds (distance) P-C4' energy: -110.712
flat angles C4'-P-C4' energy: -112.490
flat angles P-C4'-P energy: -73.767
tors. eta vs tors. theta energy: -166.793
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: 2, replica: 8
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1680.132669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.132669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.233084 (E_RNA)
where:
Base-Base interactions energy: -1173.960
where: short stacking energy: -508.501
Base-Backbone interact. energy: -1.204
local terms energy: -507.068561
where:
bonds (distance) C4'-P energy: -78.597
bonds (distance) P-C4' energy: -106.286
flat angles C4'-P-C4' energy: -98.244
flat angles P-C4'-P energy: -70.794
tors. eta vs tors. theta energy: -153.148
Dist. restrs. and SS energy: 2.100 (S_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: 457
Temperature: 1.000000
Total energy: -1633.283218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.283218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.749351 (E_RNA)
where:
Base-Base interactions energy: -1122.994
where: short stacking energy: -464.926
Base-Backbone interact. energy: 0.876
local terms energy: -513.631853
where:
bonds (distance) C4'-P energy: -95.567
bonds (distance) P-C4' energy: -92.529
flat angles C4'-P-C4' energy: -108.096
flat angles P-C4'-P energy: -68.262
tors. eta vs tors. theta energy: -149.177
Dist. restrs. and SS energy: 2.466 (S_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: 457
Temperature: 1.050000
Total energy: -1540.398349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.398349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.463749 (E_RNA)
where:
Base-Base interactions energy: -1040.614
where: short stacking energy: -438.772
Base-Backbone interact. energy: 3.634
local terms energy: -504.484368
where:
bonds (distance) C4'-P energy: -86.577
bonds (distance) P-C4' energy: -93.198
flat angles C4'-P-C4' energy: -109.698
flat angles P-C4'-P energy: -76.420
tors. eta vs tors. theta energy: -138.593
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: 5, replica: 10
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1408.165748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.165748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.203724 (E_RNA)
where:
Base-Base interactions energy: -950.484
where: short stacking energy: -417.425
Base-Backbone interact. energy: 2.095
local terms energy: -460.814270
where:
bonds (distance) C4'-P energy: -82.802
bonds (distance) P-C4' energy: -88.437
flat angles C4'-P-C4' energy: -98.303
flat angles P-C4'-P energy: -73.038
tors. eta vs tors. theta energy: -118.234
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: 1
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -1315.184639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.184639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.352567 (E_RNA)
where:
Base-Base interactions energy: -890.373
where: short stacking energy: -396.220
Base-Backbone interact. energy: -2.258
local terms energy: -423.721694
where:
bonds (distance) C4'-P energy: -81.207
bonds (distance) P-C4' energy: -70.025
flat angles C4'-P-C4' energy: -92.637
flat angles P-C4'-P energy: -52.960
tors. eta vs tors. theta energy: -126.893
Dist. restrs. and SS energy: 1.168 (S_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: 457
Temperature: 1.200000
Total energy: -1228.338516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.338516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.498684 (E_RNA)
where:
Base-Base interactions energy: -831.917
where: short stacking energy: -373.805
Base-Backbone interact. energy: 0.641
local terms energy: -398.222761
where:
bonds (distance) C4'-P energy: -85.215
bonds (distance) P-C4' energy: -73.140
flat angles C4'-P-C4' energy: -77.540
flat angles P-C4'-P energy: -53.551
tors. eta vs tors. theta energy: -108.777
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: 8, replica: 7
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -1229.239566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.239566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.619746 (E_RNA)
where:
Base-Base interactions energy: -797.548
where: short stacking energy: -353.984
Base-Backbone interact. energy: -1.877
local terms energy: -432.194845
where:
bonds (distance) C4'-P energy: -75.714
bonds (distance) P-C4' energy: -81.971
flat angles C4'-P-C4' energy: -98.722
flat angles P-C4'-P energy: -71.491
tors. eta vs tors. theta energy: -104.297
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: 9, replica: 4
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -1092.125803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.125803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.667707 (E_RNA)
where:
Base-Base interactions energy: -729.141
where: short stacking energy: -322.914
Base-Backbone interact. energy: -0.908
local terms energy: -363.618263
where:
bonds (distance) C4'-P energy: -67.727
bonds (distance) P-C4' energy: -79.585
flat angles C4'-P-C4' energy: -91.110
flat angles P-C4'-P energy: -39.923
tors. eta vs tors. theta energy: -85.274
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: 10, replica: 6
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -1047.464840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.464840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.991367 (E_RNA)
where:
Base-Base interactions energy: -675.980
where: short stacking energy: -290.290
Base-Backbone interact. energy: -1.778
local terms energy: -371.233827
where:
bonds (distance) C4'-P energy: -74.506
bonds (distance) P-C4' energy: -81.338
flat angles C4'-P-C4' energy: -86.207
flat angles P-C4'-P energy: -55.354
tors. eta vs tors. theta energy: -73.828
Dist. restrs. and SS energy: 1.527 (S_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: 458
Temperature: 0.900000
Total energy: -1773.341341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.341341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1774.959042 (E_RNA)
where:
Base-Base interactions energy: -1221.631
where: short stacking energy: -536.577
Base-Backbone interact. energy: -1.747
local terms energy: -551.580132
where:
bonds (distance) C4'-P energy: -93.088
bonds (distance) P-C4' energy: -91.795
flat angles C4'-P-C4' energy: -112.789
flat angles P-C4'-P energy: -78.532
tors. eta vs tors. theta energy: -175.376
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: 2, replica: 8
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1669.701658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.701658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.506346 (E_RNA)
where:
Base-Base interactions energy: -1157.080
where: short stacking energy: -489.629
Base-Backbone interact. energy: -1.636
local terms energy: -511.790720
where:
bonds (distance) C4'-P energy: -92.310
bonds (distance) P-C4' energy: -88.988
flat angles C4'-P-C4' energy: -112.921
flat angles P-C4'-P energy: -64.464
tors. eta vs tors. theta energy: -153.107
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: 2
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1590.140477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.140477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.726127 (E_RNA)
where:
Base-Base interactions energy: -1101.359
where: short stacking energy: -478.418
Base-Backbone interact. energy: 0.923
local terms energy: -490.289187
where:
bonds (distance) C4'-P energy: -97.163
bonds (distance) P-C4' energy: -91.417
flat angles C4'-P-C4' energy: -106.146
flat angles P-C4'-P energy: -57.977
tors. eta vs tors. theta energy: -137.586
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: 4, replica: 9
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1510.956673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.956673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.545570 (E_RNA)
where:
Base-Base interactions energy: -1042.184
where: short stacking energy: -446.316
Base-Backbone interact. energy: 1.036
local terms energy: -470.398018
where:
bonds (distance) C4'-P energy: -93.941
bonds (distance) P-C4' energy: -80.824
flat angles C4'-P-C4' energy: -98.996
flat angles P-C4'-P energy: -69.096
tors. eta vs tors. theta energy: -127.541
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: 5, replica: 10
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1392.642847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.642847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.154083 (E_RNA)
where:
Base-Base interactions energy: -920.477
where: short stacking energy: -398.852
Base-Backbone interact. energy: -0.932
local terms energy: -472.745453
where:
bonds (distance) C4'-P energy: -87.405
bonds (distance) P-C4' energy: -90.129
flat angles C4'-P-C4' energy: -99.935
flat angles P-C4'-P energy: -74.775
tors. eta vs tors. theta energy: -120.501
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: 6, replica: 1
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -1306.078781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.078781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.206956 (E_RNA)
where:
Base-Base interactions energy: -854.076
where: short stacking energy: -380.619
Base-Backbone interact. energy: -1.279
local terms energy: -451.852020
where:
bonds (distance) C4'-P energy: -91.066
bonds (distance) P-C4' energy: -81.669
flat angles C4'-P-C4' energy: -104.885
flat angles P-C4'-P energy: -59.508
tors. eta vs tors. theta energy: -114.723
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: 7, replica: 7
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -1250.151765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.151765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.871305 (E_RNA)
where:
Base-Base interactions energy: -838.540
where: short stacking energy: -360.843
Base-Backbone interact. energy: -2.557
local terms energy: -410.774315
where:
bonds (distance) C4'-P energy: -76.427
bonds (distance) P-C4' energy: -95.496
flat angles C4'-P-C4' energy: -90.943
flat angles P-C4'-P energy: -52.250
tors. eta vs tors. theta energy: -95.659
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: 8, replica: 5
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -1204.968549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.968549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.784293 (E_RNA)
where:
Base-Base interactions energy: -804.434
where: short stacking energy: -343.469
Base-Backbone interact. energy: 1.535
local terms energy: -402.885385
where:
bonds (distance) C4'-P energy: -63.735
bonds (distance) P-C4' energy: -83.939
flat angles C4'-P-C4' energy: -97.177
flat angles P-C4'-P energy: -67.987
tors. eta vs tors. theta energy: -90.047
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: 4
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -1098.765233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.765233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.940202 (E_RNA)
where:
Base-Base interactions energy: -720.935
where: short stacking energy: -315.034
Base-Backbone interact. energy: 1.430
local terms energy: -381.434967
where:
bonds (distance) C4'-P energy: -65.323
bonds (distance) P-C4' energy: -94.297
flat angles C4'-P-C4' energy: -92.504
flat angles P-C4'-P energy: -53.572
tors. eta vs tors. theta energy: -75.739
Dist. restrs. and SS energy: 2.175 (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: 6
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -1027.401200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.401200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.481935 (E_RNA)
where:
Base-Base interactions energy: -698.168
where: short stacking energy: -293.794
Base-Backbone interact. energy: -0.145
local terms energy: -330.168498
where:
bonds (distance) C4'-P energy: -63.383
bonds (distance) P-C4' energy: -76.732
flat angles C4'-P-C4' energy: -90.746
flat angles P-C4'-P energy: -28.370
tors. eta vs tors. theta energy: -70.937
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: 1, replica: 3
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1768.106626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.106626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.781207 (E_RNA)
where:
Base-Base interactions energy: -1210.816
where: short stacking energy: -527.386
Base-Backbone interact. energy: -2.364
local terms energy: -555.600671
where:
bonds (distance) C4'-P energy: -102.732
bonds (distance) P-C4' energy: -80.690
flat angles C4'-P-C4' energy: -116.484
flat angles P-C4'-P energy: -87.054
tors. eta vs tors. theta energy: -168.640
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: 2, replica: 8
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1656.595742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.595742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.995782 (E_RNA)
where:
Base-Base interactions energy: -1137.214
where: short stacking energy: -492.674
Base-Backbone interact. energy: 1.908
local terms energy: -521.690712
where:
bonds (distance) C4'-P energy: -89.544
bonds (distance) P-C4' energy: -94.490
flat angles C4'-P-C4' energy: -100.817
flat angles P-C4'-P energy: -74.204
tors. eta vs tors. theta energy: -162.636
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: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1621.270016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.270016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.495818 (E_RNA)
where:
Base-Base interactions energy: -1115.916
where: short stacking energy: -482.829
Base-Backbone interact. energy: -0.199
local terms energy: -506.380343
where:
bonds (distance) C4'-P energy: -94.416
bonds (distance) P-C4' energy: -92.207
flat angles C4'-P-C4' energy: -103.422
flat angles P-C4'-P energy: -70.732
tors. eta vs tors. theta energy: -145.604
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: 4, replica: 9
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1488.530071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.530071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.381229 (E_RNA)
where:
Base-Base interactions energy: -1007.790
where: short stacking energy: -444.460
Base-Backbone interact. energy: -1.126
local terms energy: -481.464717
where:
bonds (distance) C4'-P energy: -87.084
bonds (distance) P-C4' energy: -93.746
flat angles C4'-P-C4' energy: -98.548
flat angles P-C4'-P energy: -68.589
tors. eta vs tors. theta energy: -133.496
Dist. restrs. and SS energy: 1.851 (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: 10
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1368.544655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.544655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.628122 (E_RNA)
where:
Base-Base interactions energy: -923.352
where: short stacking energy: -392.399
Base-Backbone interact. energy: 1.141
local terms energy: -447.416871
where:
bonds (distance) C4'-P energy: -95.216
bonds (distance) P-C4' energy: -71.364
flat angles C4'-P-C4' energy: -104.488
flat angles P-C4'-P energy: -75.308
tors. eta vs tors. theta energy: -101.042
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: 6, replica: 7
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -1251.377250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.377250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.780240 (E_RNA)
where:
Base-Base interactions energy: -819.733
where: short stacking energy: -346.893
Base-Backbone interact. energy: -1.037
local terms energy: -431.010386
where:
bonds (distance) C4'-P energy: -96.547
bonds (distance) P-C4' energy: -78.848
flat angles C4'-P-C4' energy: -88.855
flat angles P-C4'-P energy: -64.584
tors. eta vs tors. theta energy: -102.176
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: 7, replica: 1
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -1283.201469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.201469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.311961 (E_RNA)
where:
Base-Base interactions energy: -832.054
where: short stacking energy: -378.013
Base-Backbone interact. energy: -0.823
local terms energy: -451.434937
where:
bonds (distance) C4'-P energy: -94.303
bonds (distance) P-C4' energy: -70.400
flat angles C4'-P-C4' energy: -98.255
flat angles P-C4'-P energy: -71.795
tors. eta vs tors. theta energy: -116.682
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: 8, replica: 4
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -1113.874465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.874465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.479717 (E_RNA)
where:
Base-Base interactions energy: -724.414
where: short stacking energy: -328.370
Base-Backbone interact. energy: 1.355
local terms energy: -392.421439
where:
bonds (distance) C4'-P energy: -86.760
bonds (distance) P-C4' energy: -81.040
flat angles C4'-P-C4' energy: -76.073
flat angles P-C4'-P energy: -56.228
tors. eta vs tors. theta energy: -92.321
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -1142.303809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.303809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.488805 (E_RNA)
where:
Base-Base interactions energy: -770.352
where: short stacking energy: -330.910
Base-Backbone interact. energy: 0.220
local terms energy: -373.357343
where:
bonds (distance) C4'-P energy: -73.240
bonds (distance) P-C4' energy: -67.381
flat angles C4'-P-C4' energy: -77.394
flat angles P-C4'-P energy: -66.837
tors. eta vs tors. theta energy: -88.506
Dist. restrs. and SS energy: 1.185 (S_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: 459
Temperature: 1.350000
Total energy: -1038.342520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.342520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.585590 (E_RNA)
where:
Base-Base interactions energy: -637.355
where: short stacking energy: -268.643
Base-Backbone interact. energy: -2.043
local terms energy: -400.187797
where:
bonds (distance) C4'-P energy: -95.081
bonds (distance) P-C4' energy: -82.150
flat angles C4'-P-C4' energy: -90.454
flat angles P-C4'-P energy: -60.256
tors. eta vs tors. theta energy: -72.246
Dist. restrs. and SS energy: 1.243 (S_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: 460
Temperature: 0.900000
Total energy: -1759.485455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.485455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.792299 (E_RNA)
where:
Base-Base interactions energy: -1213.815
where: short stacking energy: -520.882
Base-Backbone interact. energy: -1.558
local terms energy: -545.419753
where:
bonds (distance) C4'-P energy: -93.239
bonds (distance) P-C4' energy: -100.436
flat angles C4'-P-C4' energy: -111.607
flat angles P-C4'-P energy: -78.496
tors. eta vs tors. theta energy: -161.642
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: 2, replica: 8
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1653.133944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.133944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.743965 (E_RNA)
where:
Base-Base interactions energy: -1120.314
where: short stacking energy: -484.811
Base-Backbone interact. energy: -1.438
local terms energy: -531.991431
where:
bonds (distance) C4'-P energy: -95.239
bonds (distance) P-C4' energy: -97.759
flat angles C4'-P-C4' energy: -107.637
flat angles P-C4'-P energy: -73.747
tors. eta vs tors. theta energy: -157.611
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: 2
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1593.898946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.898946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.269562 (E_RNA)
where:
Base-Base interactions energy: -1079.223
where: short stacking energy: -470.809
Base-Backbone interact. energy: -0.127
local terms energy: -515.918807
where:
bonds (distance) C4'-P energy: -94.759
bonds (distance) P-C4' energy: -96.630
flat angles C4'-P-C4' energy: -107.549
flat angles P-C4'-P energy: -80.267
tors. eta vs tors. theta energy: -136.714
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: 4, replica: 9
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1569.859103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.144287 (E_RNA)
where:
Base-Base interactions energy: -1073.632
where: short stacking energy: -461.104
Base-Backbone interact. energy: -0.485
local terms energy: -497.027205
where:
bonds (distance) C4'-P energy: -89.188
bonds (distance) P-C4' energy: -93.516
flat angles C4'-P-C4' energy: -103.849
flat angles P-C4'-P energy: -76.098
tors. eta vs tors. theta energy: -134.376
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: 5, replica: 10
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1360.750878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.750878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.806813 (E_RNA)
where:
Base-Base interactions energy: -908.816
where: short stacking energy: -390.288
Base-Backbone interact. energy: 1.005
local terms energy: -453.995357
where:
bonds (distance) C4'-P energy: -96.958
bonds (distance) P-C4' energy: -90.934
flat angles C4'-P-C4' energy: -83.344
flat angles P-C4'-P energy: -69.119
tors. eta vs tors. theta energy: -113.642
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: 7
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -1277.352981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.206046 (E_RNA)
where:
Base-Base interactions energy: -832.523
where: short stacking energy: -368.947
Base-Backbone interact. energy: -3.105
local terms energy: -443.577914
where:
bonds (distance) C4'-P energy: -92.094
bonds (distance) P-C4' energy: -87.619
flat angles C4'-P-C4' energy: -92.190
flat angles P-C4'-P energy: -68.630
tors. eta vs tors. theta energy: -103.045
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: 7, replica: 1
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -1240.724456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.724456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.886286 (E_RNA)
where:
Base-Base interactions energy: -834.349
where: short stacking energy: -353.314
Base-Backbone interact. energy: -3.253
local terms energy: -405.284509
where:
bonds (distance) C4'-P energy: -80.372
bonds (distance) P-C4' energy: -90.503
flat angles C4'-P-C4' energy: -93.753
flat angles P-C4'-P energy: -44.967
tors. eta vs tors. theta energy: -95.689
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: 8, replica: 4
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -1105.989081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.989081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.169522 (E_RNA)
where:
Base-Base interactions energy: -739.449
where: short stacking energy: -308.698
Base-Backbone interact. energy: -0.683
local terms energy: -367.037230
where:
bonds (distance) C4'-P energy: -75.476
bonds (distance) P-C4' energy: -83.905
flat angles C4'-P-C4' energy: -94.369
flat angles P-C4'-P energy: -39.144
tors. eta vs tors. theta energy: -74.143
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -1134.429608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.429608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.697895 (E_RNA)
where:
Base-Base interactions energy: -745.900
where: short stacking energy: -291.814
Base-Backbone interact. energy: 0.934
local terms energy: -390.731618
where:
bonds (distance) C4'-P energy: -83.216
bonds (distance) P-C4' energy: -89.784
flat angles C4'-P-C4' energy: -86.552
flat angles P-C4'-P energy: -59.644
tors. eta vs tors. theta energy: -71.535
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: 10, replica: 6
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -1068.333875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.333875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.228735 (E_RNA)
where:
Base-Base interactions energy: -678.422
where: short stacking energy: -306.393
Base-Backbone interact. energy: -0.794
local terms energy: -390.012694
where:
bonds (distance) C4'-P energy: -71.065
bonds (distance) P-C4' energy: -75.000
flat angles C4'-P-C4' energy: -99.472
flat angles P-C4'-P energy: -57.357
tors. eta vs tors. theta energy: -87.119
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: 3
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1760.845526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.845526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1762.352871 (E_RNA)
where:
Base-Base interactions energy: -1199.718
where: short stacking energy: -542.054
Base-Backbone interact. energy: -1.357
local terms energy: -561.278011
where:
bonds (distance) C4'-P energy: -105.357
bonds (distance) P-C4' energy: -97.437
flat angles C4'-P-C4' energy: -115.223
flat angles P-C4'-P energy: -77.593
tors. eta vs tors. theta energy: -165.668
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: 2, replica: 8
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1659.819656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.819656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.304882 (E_RNA)
where:
Base-Base interactions energy: -1126.680
where: short stacking energy: -493.918
Base-Backbone interact. energy: 0.459
local terms energy: -534.084494
where:
bonds (distance) C4'-P energy: -91.156
bonds (distance) P-C4' energy: -103.201
flat angles C4'-P-C4' energy: -112.398
flat angles P-C4'-P energy: -72.900
tors. eta vs tors. theta energy: -154.429
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: 2
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1614.328163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.328163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.304798 (E_RNA)
where:
Base-Base interactions energy: -1109.066
where: short stacking energy: -470.190
Base-Backbone interact. energy: -0.981
local terms energy: -505.258235
where:
bonds (distance) C4'-P energy: -96.879
bonds (distance) P-C4' energy: -94.168
flat angles C4'-P-C4' energy: -104.465
flat angles P-C4'-P energy: -65.114
tors. eta vs tors. theta energy: -144.632
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: 4, replica: 9
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1511.647074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.647074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.736185 (E_RNA)
where:
Base-Base interactions energy: -1028.648
where: short stacking energy: -435.667
Base-Backbone interact. energy: 3.380
local terms energy: -487.467489
where:
bonds (distance) C4'-P energy: -84.999
bonds (distance) P-C4' energy: -102.280
flat angles C4'-P-C4' energy: -102.063
flat angles P-C4'-P energy: -70.065
tors. eta vs tors. theta energy: -128.060
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: 5, replica: 10
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1329.941694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.941694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.073488 (E_RNA)
where:
Base-Base interactions energy: -895.263
where: short stacking energy: -370.294
Base-Backbone interact. energy: -2.526
local terms energy: -433.285011
where:
bonds (distance) C4'-P energy: -98.554
bonds (distance) P-C4' energy: -85.599
flat angles C4'-P-C4' energy: -95.037
flat angles P-C4'-P energy: -55.793
tors. eta vs tors. theta energy: -98.302
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: 6, replica: 7
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -1336.300360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.300360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.409180 (E_RNA)
where:
Base-Base interactions energy: -886.544
where: short stacking energy: -370.446
Base-Backbone interact. energy: -0.269
local terms energy: -451.595881
where:
bonds (distance) C4'-P energy: -84.301
bonds (distance) P-C4' energy: -90.610
flat angles C4'-P-C4' energy: -104.164
flat angles P-C4'-P energy: -67.205
tors. eta vs tors. theta energy: -105.316
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: 7, replica: 1
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -1239.774343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.774343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.204229 (E_RNA)
where:
Base-Base interactions energy: -829.203
where: short stacking energy: -354.874
Base-Backbone interact. energy: -0.997
local terms energy: -411.004396
where:
bonds (distance) C4'-P energy: -86.076
bonds (distance) P-C4' energy: -86.326
flat angles C4'-P-C4' energy: -83.043
flat angles P-C4'-P energy: -51.020
tors. eta vs tors. theta energy: -104.540
Dist. restrs. and SS energy: 1.430 (S_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: 461
Temperature: 1.250000
Total energy: -1172.472045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.472045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.991743 (E_RNA)
where:
Base-Base interactions energy: -781.989
where: short stacking energy: -308.722
Base-Backbone interact. energy: -1.043
local terms energy: -390.959827
where:
bonds (distance) C4'-P energy: -93.369
bonds (distance) P-C4' energy: -80.380
flat angles C4'-P-C4' energy: -87.592
flat angles P-C4'-P energy: -43.154
tors. eta vs tors. theta energy: -86.465
Dist. restrs. and SS energy: 1.520 (S_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: -1079.051734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.051734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.134509 (E_RNA)
where:
Base-Base interactions energy: -707.725
where: short stacking energy: -299.691
Base-Backbone interact. energy: -3.257
local terms energy: -370.152253
where:
bonds (distance) C4'-P energy: -78.168
bonds (distance) P-C4' energy: -75.903
flat angles C4'-P-C4' energy: -86.409
flat angles P-C4'-P energy: -52.607
tors. eta vs tors. theta energy: -77.066
Dist. restrs. and SS energy: 2.083 (S_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: 461
Temperature: 1.350000
Total energy: -1077.324210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.324210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.015199 (E_RNA)
where:
Base-Base interactions energy: -731.327
where: short stacking energy: -314.467
Base-Backbone interact. energy: 0.684
local terms energy: -348.372032
where:
bonds (distance) C4'-P energy: -65.550
bonds (distance) P-C4' energy: -76.036
flat angles C4'-P-C4' energy: -79.591
flat angles P-C4'-P energy: -50.616
tors. eta vs tors. theta energy: -76.578
Dist. restrs. and SS energy: 1.691 (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: 3
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1745.703541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.703541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.054805 (E_RNA)
where:
Base-Base interactions energy: -1185.051
where: short stacking energy: -530.317
Base-Backbone interact. energy: 0.622
local terms energy: -562.625889
where:
bonds (distance) C4'-P energy: -97.925
bonds (distance) P-C4' energy: -97.492
flat angles C4'-P-C4' energy: -109.339
flat angles P-C4'-P energy: -90.888
tors. eta vs tors. theta energy: -166.983
Dist. restrs. and SS energy: 1.351 (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: 8
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1613.180650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.180650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.436102 (E_RNA)
where:
Base-Base interactions energy: -1114.727
where: short stacking energy: -475.019
Base-Backbone interact. energy: -0.684
local terms energy: -499.024955
where:
bonds (distance) C4'-P energy: -89.602
bonds (distance) P-C4' energy: -93.581
flat angles C4'-P-C4' energy: -101.045
flat angles P-C4'-P energy: -72.457
tors. eta vs tors. theta energy: -142.340
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: 3, replica: 2
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1601.799622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.799622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.253915 (E_RNA)
where:
Base-Base interactions energy: -1092.491
where: short stacking energy: -490.669
Base-Backbone interact. energy: -0.429
local terms energy: -509.333358
where:
bonds (distance) C4'-P energy: -87.106
bonds (distance) P-C4' energy: -86.724
flat angles C4'-P-C4' energy: -105.143
flat angles P-C4'-P energy: -76.916
tors. eta vs tors. theta energy: -153.444
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: 4, replica: 9
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1529.951782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.951782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.859960 (E_RNA)
where:
Base-Base interactions energy: -1044.175
where: short stacking energy: -440.464
Base-Backbone interact. energy: -0.568
local terms energy: -486.116323
where:
bonds (distance) C4'-P energy: -84.043
bonds (distance) P-C4' energy: -96.968
flat angles C4'-P-C4' energy: -110.828
flat angles P-C4'-P energy: -58.912
tors. eta vs tors. theta energy: -135.365
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: 5, replica: 10
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -1345.306821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.306821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.473772 (E_RNA)
where:
Base-Base interactions energy: -915.401
where: short stacking energy: -386.559
Base-Backbone interact. energy: -1.011
local terms energy: -430.061404
where:
bonds (distance) C4'-P energy: -76.431
bonds (distance) P-C4' energy: -79.788
flat angles C4'-P-C4' energy: -106.294
flat angles P-C4'-P energy: -63.278
tors. eta vs tors. theta energy: -104.270
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: 7
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -1319.385895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.385895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.544006 (E_RNA)
where:
Base-Base interactions energy: -885.023
where: short stacking energy: -384.767
Base-Backbone interact. energy: -1.316
local terms energy: -434.205018
where:
bonds (distance) C4'-P energy: -84.538
bonds (distance) P-C4' energy: -70.623
flat angles C4'-P-C4' energy: -100.570
flat angles P-C4'-P energy: -64.632
tors. eta vs tors. theta energy: -113.841
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: 462
Temperature: 1.200000
Total energy: -1217.303998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.303998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.460023 (E_RNA)
where:
Base-Base interactions energy: -814.017
where: short stacking energy: -363.972
Base-Backbone interact. energy: -0.291
local terms energy: -404.152569
where:
bonds (distance) C4'-P energy: -76.667
bonds (distance) P-C4' energy: -87.475
flat angles C4'-P-C4' energy: -85.428
flat angles P-C4'-P energy: -53.645
tors. eta vs tors. theta energy: -100.937
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: 8, replica: 1
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -1214.386685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.386685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.227116 (E_RNA)
where:
Base-Base interactions energy: -826.150
where: short stacking energy: -362.264
Base-Backbone interact. energy: 1.786
local terms energy: -392.863508
where:
bonds (distance) C4'-P energy: -80.663
bonds (distance) P-C4' energy: -63.266
flat angles C4'-P-C4' energy: -84.332
flat angles P-C4'-P energy: -58.927
tors. eta vs tors. theta energy: -105.675
Dist. restrs. and SS energy: 2.840 (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: 4
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -1088.735492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.735492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.575478 (E_RNA)
where:
Base-Base interactions energy: -719.213
where: short stacking energy: -292.415
Base-Backbone interact. energy: 2.822
local terms energy: -373.184123
where:
bonds (distance) C4'-P energy: -86.681
bonds (distance) P-C4' energy: -65.924
flat angles C4'-P-C4' energy: -99.066
flat angles P-C4'-P energy: -38.005
tors. eta vs tors. theta energy: -83.508
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: 10, replica: 6
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -1061.704245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.704245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.995425 (E_RNA)
where:
Base-Base interactions energy: -688.052
where: short stacking energy: -290.368
Base-Backbone interact. energy: 0.091
local terms energy: -375.034124
where:
bonds (distance) C4'-P energy: -81.195
bonds (distance) P-C4' energy: -81.026
flat angles C4'-P-C4' energy: -75.437
flat angles P-C4'-P energy: -64.274
tors. eta vs tors. theta energy: -73.102
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: 1, replica: 3
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1731.322932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1731.322932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.376309 (E_RNA)
where:
Base-Base interactions energy: -1194.060
where: short stacking energy: -520.803
Base-Backbone interact. energy: -0.141
local terms energy: -539.175195
where:
bonds (distance) C4'-P energy: -107.394
bonds (distance) P-C4' energy: -101.717
flat angles C4'-P-C4' energy: -102.140
flat angles P-C4'-P energy: -70.654
tors. eta vs tors. theta energy: -157.270
Dist. restrs. and SS energy: 2.053 (S_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: 463
Temperature: 0.950000
Total energy: -1629.974838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.974838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.253116 (E_RNA)
where:
Base-Base interactions energy: -1099.345
where: short stacking energy: -481.704
Base-Backbone interact. energy: -1.407
local terms energy: -530.501279
where:
bonds (distance) C4'-P energy: -96.779
bonds (distance) P-C4' energy: -92.810
flat angles C4'-P-C4' energy: -115.576
flat angles P-C4'-P energy: -76.659
tors. eta vs tors. theta energy: -148.676
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: 3, replica: 2
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -1628.479303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.479303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.382998 (E_RNA)
where:
Base-Base interactions energy: -1119.116
where: short stacking energy: -488.031
Base-Backbone interact. energy: -0.456
local terms energy: -509.811085
where:
bonds (distance) C4'-P energy: -85.474
bonds (distance) P-C4' energy: -90.541
flat angles C4'-P-C4' energy: -115.239
flat angles P-C4'-P energy: -70.347
tors. eta vs tors. theta energy: -148.210
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: 9
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -1507.892454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.892454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.621723 (E_RNA)
where:
Base-Base interactions energy: -1059.183
where: short stacking energy: -451.220
Base-Backbone interact. energy: 0.122
local terms energy: -450.560086
where:
bonds (distance) C4'-P energy: -82.214
bonds (distance) P-C4' energy: -86.015
flat angles C4'-P-C4' energy: -99.302
flat angles P-C4'-P energy: -61.624
tors. eta vs tors. theta energy: -121.404
Dist. restrs. and SS energy: 1.729 (S_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: 463
Temperature: 1.100000
Total energy: -1356.597060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.597060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.668428 (E_RNA)
where:
Base-Base interactions energy: -925.274
where: short stacking energy: -391.300
Base-Backbone interact. energy: 0.255
local terms energy: -432.649436
where:
bonds (distance) C4'-P energy: -90.107
bonds (distance) P-C4' energy: -89.050
flat angles C4'-P-C4' energy: -90.970
flat angles P-C4'-P energy: -54.159
tors. eta vs tors. theta energy: -108.363
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: 6, replica: 7
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -1349.926718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.898684 (E_RNA)
where:
Base-Base interactions energy: -905.061
where: short stacking energy: -388.472
Base-Backbone interact. energy: -4.019
local terms energy: -441.818465
where:
bonds (distance) C4'-P energy: -70.838
bonds (distance) P-C4' energy: -90.810
flat angles C4'-P-C4' energy: -98.132
flat angles P-C4'-P energy: -73.419
tors. eta vs tors. theta energy: -108.619
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: 7, replica: 5
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -1247.490383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.490383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.879438 (E_RNA)
where:
Base-Base interactions energy: -845.551
where: short stacking energy: -368.279
Base-Backbone interact. energy: 0.157
local terms energy: -403.485305
where:
bonds (distance) C4'-P energy: -69.055
bonds (distance) P-C4' energy: -81.628
flat angles C4'-P-C4' energy: -88.478
flat angles P-C4'-P energy: -53.367
tors. eta vs tors. theta energy: -110.957
Dist. restrs. and SS energy: 1.389 (S_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: 463
Temperature: 1.250000
Total energy: -1186.365386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.365386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.209159 (E_RNA)
where:
Base-Base interactions energy: -775.156
where: short stacking energy: -317.631
Base-Backbone interact. energy: -0.956
local terms energy: -411.096736
where:
bonds (distance) C4'-P energy: -78.459
bonds (distance) P-C4' energy: -97.300
flat angles C4'-P-C4' energy: -91.888
flat angles P-C4'-P energy: -55.890
tors. eta vs tors. theta energy: -87.560
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: 9, replica: 4
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -1125.018214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.018214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.592515 (E_RNA)
where:
Base-Base interactions energy: -753.401
where: short stacking energy: -323.359
Base-Backbone interact. energy: 0.112
local terms energy: -372.303601
where:
bonds (distance) C4'-P energy: -70.712
bonds (distance) P-C4' energy: -77.376
flat angles C4'-P-C4' energy: -87.687
flat angles P-C4'-P energy: -49.344
tors. eta vs tors. theta energy: -87.185
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: 10, replica: 6
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -1034.454792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.454792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.654367 (E_RNA)
where:
Base-Base interactions energy: -685.136
where: short stacking energy: -312.681
Base-Backbone interact. energy: -1.425
local terms energy: -352.093280
where:
bonds (distance) C4'-P energy: -66.771
bonds (distance) P-C4' energy: -80.263
flat angles C4'-P-C4' energy: -75.666
flat angles P-C4'-P energy: -53.006
tors. eta vs tors. theta energy: -76.387
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: 3
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1748.187119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1748.187119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.293282 (E_RNA)
where:
Base-Base interactions energy: -1191.215
where: short stacking energy: -539.713
Base-Backbone interact. energy: -1.554
local terms energy: -556.524947
where:
bonds (distance) C4'-P energy: -105.723
bonds (distance) P-C4' energy: -98.685
flat angles C4'-P-C4' energy: -111.066
flat angles P-C4'-P energy: -70.159
tors. eta vs tors. theta energy: -170.892
Dist. restrs. and SS energy: 1.106 (S_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: 464
Temperature: 0.950000
Total energy: -1676.538817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.538817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.688511 (E_RNA)
where:
Base-Base interactions energy: -1142.137
where: short stacking energy: -509.253
Base-Backbone interact. energy: 1.887
local terms energy: -537.438683
where:
bonds (distance) C4'-P energy: -90.680
bonds (distance) P-C4' energy: -101.364
flat angles C4'-P-C4' energy: -104.151
flat angles P-C4'-P energy: -79.910
tors. eta vs tors. theta energy: -161.334
Dist. restrs. and SS energy: 1.150 (S_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: 464
Temperature: 1.000000
Total energy: -1619.842897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.842897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.294078 (E_RNA)
where:
Base-Base interactions energy: -1105.555
where: short stacking energy: -486.932
Base-Backbone interact. energy: -0.637
local terms energy: -514.102308
where:
bonds (distance) C4'-P energy: -82.796
bonds (distance) P-C4' energy: -108.068
flat angles C4'-P-C4' energy: -104.527
flat angles P-C4'-P energy: -67.827
tors. eta vs tors. theta energy: -150.885
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: 9
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1525.045090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.045090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.449326 (E_RNA)
where:
Base-Base interactions energy: -1045.817
where: short stacking energy: -439.571
Base-Backbone interact. energy: 1.444
local terms energy: -482.076031
where:
bonds (distance) C4'-P energy: -93.350
bonds (distance) P-C4' energy: -94.617
flat angles C4'-P-C4' energy: -98.767
flat angles P-C4'-P energy: -64.420
tors. eta vs tors. theta energy: -130.921
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: 5, replica: 7
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1371.913570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.913570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.368853 (E_RNA)
where:
Base-Base interactions energy: -897.635
where: short stacking energy: -381.847
Base-Backbone interact. energy: -3.644
local terms energy: -472.089786
where:
bonds (distance) C4'-P energy: -89.312
bonds (distance) P-C4' energy: -88.176
flat angles C4'-P-C4' energy: -108.272
flat angles P-C4'-P energy: -71.557
tors. eta vs tors. theta energy: -114.773
Dist. restrs. and SS energy: 1.455 (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: 10
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -1316.152594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.152594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.154632 (E_RNA)
where:
Base-Base interactions energy: -890.174
where: short stacking energy: -383.559
Base-Backbone interact. energy: 2.991
local terms energy: -430.971659
where:
bonds (distance) C4'-P energy: -84.781
bonds (distance) P-C4' energy: -94.426
flat angles C4'-P-C4' energy: -103.691
flat angles P-C4'-P energy: -40.409
tors. eta vs tors. theta energy: -107.665
Dist. restrs. and SS energy: 2.002 (S_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: 464
Temperature: 1.200000
Total energy: -1261.411724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.411724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.025939 (E_RNA)
where:
Base-Base interactions energy: -826.653
where: short stacking energy: -346.186
Base-Backbone interact. energy: -1.017
local terms energy: -435.355953
where:
bonds (distance) C4'-P energy: -86.225
bonds (distance) P-C4' energy: -91.223
flat angles C4'-P-C4' energy: -95.203
flat angles P-C4'-P energy: -62.356
tors. eta vs tors. theta energy: -100.349
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: 8, replica: 1
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -1232.798145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.798145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.469641 (E_RNA)
where:
Base-Base interactions energy: -836.065
where: short stacking energy: -350.438
Base-Backbone interact. energy: -1.313
local terms energy: -396.091335
where:
bonds (distance) C4'-P energy: -73.096
bonds (distance) P-C4' energy: -85.489
flat angles C4'-P-C4' energy: -75.209
flat angles P-C4'-P energy: -54.177
tors. eta vs tors. theta energy: -108.120
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: 9, replica: 6
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -1050.707391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.707391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.775356 (E_RNA)
where:
Base-Base interactions energy: -680.976
where: short stacking energy: -303.655
Base-Backbone interact. energy: -0.539
local terms energy: -370.259981
where:
bonds (distance) C4'-P energy: -65.990
bonds (distance) P-C4' energy: -74.543
flat angles C4'-P-C4' energy: -84.383
flat angles P-C4'-P energy: -58.940
tors. eta vs tors. theta energy: -86.404
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: 10, replica: 4
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -1078.528474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.528474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.804954 (E_RNA)
where:
Base-Base interactions energy: -702.021
where: short stacking energy: -300.359
Base-Backbone interact. energy: 0.635
local terms energy: -378.419799
where:
bonds (distance) C4'-P energy: -76.369
bonds (distance) P-C4' energy: -80.733
flat angles C4'-P-C4' energy: -87.442
flat angles P-C4'-P energy: -46.431
tors. eta vs tors. theta energy: -87.445
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: 1, replica: 3
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1754.299043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.299043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.157976 (E_RNA)
where:
Base-Base interactions energy: -1225.601
where: short stacking energy: -517.497
Base-Backbone interact. energy: -1.792
local terms energy: -527.765429
where:
bonds (distance) C4'-P energy: -92.768
bonds (distance) P-C4' energy: -90.003
flat angles C4'-P-C4' energy: -106.738
flat angles P-C4'-P energy: -75.842
tors. eta vs tors. theta energy: -162.414
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: 2, replica: 8
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1654.516626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.516626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.183525 (E_RNA)
where:
Base-Base interactions energy: -1153.547
where: short stacking energy: -491.855
Base-Backbone interact. energy: -1.216
local terms energy: -500.420451
where:
bonds (distance) C4'-P energy: -89.021
bonds (distance) P-C4' energy: -88.642
flat angles C4'-P-C4' energy: -102.994
flat angles P-C4'-P energy: -71.679
tors. eta vs tors. theta energy: -148.084
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: 2
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1631.510601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.510601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.960485 (E_RNA)
where:
Base-Base interactions energy: -1128.830
where: short stacking energy: -489.718
Base-Backbone interact. energy: -1.777
local terms energy: -501.353527
where:
bonds (distance) C4'-P energy: -80.780
bonds (distance) P-C4' energy: -92.168
flat angles C4'-P-C4' energy: -111.969
flat angles P-C4'-P energy: -74.521
tors. eta vs tors. theta energy: -141.916
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: 9
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -1547.495696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.495696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.279826 (E_RNA)
where:
Base-Base interactions energy: -1069.412
where: short stacking energy: -451.821
Base-Backbone interact. energy: -0.065
local terms energy: -479.803500
where:
bonds (distance) C4'-P energy: -80.652
bonds (distance) P-C4' energy: -101.360
flat angles C4'-P-C4' energy: -100.953
flat angles P-C4'-P energy: -61.947
tors. eta vs tors. theta energy: -134.892
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: 5, replica: 7
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1363.377792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.377792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.278009 (E_RNA)
where:
Base-Base interactions energy: -900.292
where: short stacking energy: -388.249
Base-Backbone interact. energy: 0.544
local terms energy: -464.529784
where:
bonds (distance) C4'-P energy: -86.282
bonds (distance) P-C4' energy: -95.883
flat angles C4'-P-C4' energy: -92.200
flat angles P-C4'-P energy: -71.114
tors. eta vs tors. theta energy: -119.051
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: 6, replica: 10
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -1279.270583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.270583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.217272 (E_RNA)
where:
Base-Base interactions energy: -885.173
where: short stacking energy: -384.265
Base-Backbone interact. energy: -1.484
local terms energy: -393.559702
where:
bonds (distance) C4'-P energy: -69.536
bonds (distance) P-C4' energy: -73.065
flat angles C4'-P-C4' energy: -92.580
flat angles P-C4'-P energy: -63.761
tors. eta vs tors. theta energy: -94.618
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: 5
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -1256.093556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.093556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.776472 (E_RNA)
where:
Base-Base interactions energy: -835.020
where: short stacking energy: -355.868
Base-Backbone interact. energy: 0.812
local terms energy: -422.568126
where:
bonds (distance) C4'-P energy: -77.190
bonds (distance) P-C4' energy: -92.165
flat angles C4'-P-C4' energy: -85.427
flat angles P-C4'-P energy: -64.103
tors. eta vs tors. theta energy: -103.683
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: 8, replica: 1
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -1196.578255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.578255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.083231 (E_RNA)
where:
Base-Base interactions energy: -796.184
where: short stacking energy: -356.878
Base-Backbone interact. energy: -0.524
local terms energy: -401.375055
where:
bonds (distance) C4'-P energy: -75.709
bonds (distance) P-C4' energy: -81.143
flat angles C4'-P-C4' energy: -96.801
flat angles P-C4'-P energy: -48.622
tors. eta vs tors. theta energy: -99.099
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: 9, replica: 6
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -1073.809115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.809115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.330457 (E_RNA)
where:
Base-Base interactions energy: -720.076
where: short stacking energy: -320.445
Base-Backbone interact. energy: 0.109
local terms energy: -356.363796
where:
bonds (distance) C4'-P energy: -71.889
bonds (distance) P-C4' energy: -60.636
flat angles C4'-P-C4' energy: -81.663
flat angles P-C4'-P energy: -61.470
tors. eta vs tors. theta energy: -80.706
Dist. restrs. and SS energy: 2.521 (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: 4
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -1092.347069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.347069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.207620 (E_RNA)
where:
Base-Base interactions energy: -712.132
where: short stacking energy: -319.274
Base-Backbone interact. energy: -1.403
local terms energy: -379.672457
where:
bonds (distance) C4'-P energy: -72.332
bonds (distance) P-C4' energy: -71.984
flat angles C4'-P-C4' energy: -90.201
flat angles P-C4'-P energy: -61.064
tors. eta vs tors. theta energy: -84.091
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: 1, replica: 3
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1783.758545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1783.758545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1784.971858 (E_RNA)
where:
Base-Base interactions energy: -1240.515
where: short stacking energy: -540.835
Base-Backbone interact. energy: -1.778
local terms energy: -542.678342
where:
bonds (distance) C4'-P energy: -94.058
bonds (distance) P-C4' energy: -101.079
flat angles C4'-P-C4' energy: -99.485
flat angles P-C4'-P energy: -81.065
tors. eta vs tors. theta energy: -166.991
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: 2, replica: 8
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1668.912683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.912683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.490423 (E_RNA)
where:
Base-Base interactions energy: -1156.715
where: short stacking energy: -509.757
Base-Backbone interact. energy: -1.586
local terms energy: -512.189190
where:
bonds (distance) C4'-P energy: -78.624
bonds (distance) P-C4' energy: -105.665
flat angles C4'-P-C4' energy: -104.763
flat angles P-C4'-P energy: -73.653
tors. eta vs tors. theta energy: -149.484
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: 3, replica: 2
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1631.802611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.802611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.949447 (E_RNA)
where:
Base-Base interactions energy: -1099.441
where: short stacking energy: -471.674
Base-Backbone interact. energy: -3.009
local terms energy: -530.499064
where:
bonds (distance) C4'-P energy: -92.679
bonds (distance) P-C4' energy: -102.273
flat angles C4'-P-C4' energy: -111.816
flat angles P-C4'-P energy: -69.071
tors. eta vs tors. theta energy: -154.661
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: 4, replica: 9
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1522.029974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.029974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.536153 (E_RNA)
where:
Base-Base interactions energy: -1026.636
where: short stacking energy: -440.612
Base-Backbone interact. energy: -1.900
local terms energy: -494.999919
where:
bonds (distance) C4'-P energy: -101.974
bonds (distance) P-C4' energy: -84.184
flat angles C4'-P-C4' energy: -111.324
flat angles P-C4'-P energy: -72.714
tors. eta vs tors. theta energy: -124.804
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: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1434.832558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.832558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.767034 (E_RNA)
where:
Base-Base interactions energy: -964.888
where: short stacking energy: -399.481
Base-Backbone interact. energy: -2.026
local terms energy: -468.853012
where:
bonds (distance) C4'-P energy: -90.168
bonds (distance) P-C4' energy: -86.372
flat angles C4'-P-C4' energy: -95.930
flat angles P-C4'-P energy: -69.542
tors. eta vs tors. theta energy: -126.841
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: 6, replica: 10
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -1305.101867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.101867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.067951 (E_RNA)
where:
Base-Base interactions energy: -878.089
where: short stacking energy: -384.122
Base-Backbone interact. energy: -0.220
local terms energy: -428.758926
where:
bonds (distance) C4'-P energy: -89.654
bonds (distance) P-C4' energy: -91.761
flat angles C4'-P-C4' energy: -88.682
flat angles P-C4'-P energy: -55.881
tors. eta vs tors. theta energy: -102.782
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: 7, replica: 5
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -1320.176560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.176560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.695713 (E_RNA)
where:
Base-Base interactions energy: -876.012
where: short stacking energy: -380.165
Base-Backbone interact. energy: 0.517
local terms energy: -445.200643
where:
bonds (distance) C4'-P energy: -82.286
bonds (distance) P-C4' energy: -83.537
flat angles C4'-P-C4' energy: -98.228
flat angles P-C4'-P energy: -62.253
tors. eta vs tors. theta energy: -118.896
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: 8, replica: 1
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -1183.617902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.617902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.048894 (E_RNA)
where:
Base-Base interactions energy: -795.077
where: short stacking energy: -340.335
Base-Backbone interact. energy: -0.549
local terms energy: -389.423664
where:
bonds (distance) C4'-P energy: -85.023
bonds (distance) P-C4' energy: -60.626
flat angles C4'-P-C4' energy: -96.566
flat angles P-C4'-P energy: -53.233
tors. eta vs tors. theta energy: -93.975
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: 9, replica: 4
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -1116.971607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.971607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.812167 (E_RNA)
where:
Base-Base interactions energy: -716.665
where: short stacking energy: -322.615
Base-Backbone interact. energy: 1.643
local terms energy: -403.789979
where:
bonds (distance) C4'-P energy: -85.515
bonds (distance) P-C4' energy: -79.521
flat angles C4'-P-C4' energy: -90.711
flat angles P-C4'-P energy: -59.699
tors. eta vs tors. theta energy: -88.344
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: 10, replica: 6
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -1041.371040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.371040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.801679 (E_RNA)
where:
Base-Base interactions energy: -696.376
where: short stacking energy: -291.050
Base-Backbone interact. energy: 1.031
local terms energy: -347.456707
where:
bonds (distance) C4'-P energy: -78.268
bonds (distance) P-C4' energy: -74.029
flat angles C4'-P-C4' energy: -75.091
flat angles P-C4'-P energy: -50.012
tors. eta vs tors. theta energy: -70.056
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: 1, replica: 3
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1791.412302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1791.412302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.791044 (E_RNA)
where:
Base-Base interactions energy: -1231.406
where: short stacking energy: -543.131
Base-Backbone interact. energy: -1.106
local terms energy: -560.278763
where:
bonds (distance) C4'-P energy: -100.018
bonds (distance) P-C4' energy: -102.288
flat angles C4'-P-C4' energy: -106.921
flat angles P-C4'-P energy: -82.118
tors. eta vs tors. theta energy: -168.933
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: 2, replica: 8
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1683.347054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.347054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.078453 (E_RNA)
where:
Base-Base interactions energy: -1157.188
where: short stacking energy: -495.238
Base-Backbone interact. energy: -0.166
local terms energy: -528.724663
where:
bonds (distance) C4'-P energy: -90.206
bonds (distance) P-C4' energy: -98.515
flat angles C4'-P-C4' energy: -113.369
flat angles P-C4'-P energy: -76.811
tors. eta vs tors. theta energy: -149.824
Dist. restrs. and SS energy: 2.731 (S_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: 467
Temperature: 1.000000
Total energy: -1591.656087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.656087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.567850 (E_RNA)
where:
Base-Base interactions energy: -1097.052
where: short stacking energy: -466.719
Base-Backbone interact. energy: -1.478
local terms energy: -494.038245
where:
bonds (distance) C4'-P energy: -92.153
bonds (distance) P-C4' energy: -89.416
flat angles C4'-P-C4' energy: -107.034
flat angles P-C4'-P energy: -60.124
tors. eta vs tors. theta energy: -145.311
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: 9
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1609.153003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.153003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.858279 (E_RNA)
where:
Base-Base interactions energy: -1088.587
where: short stacking energy: -457.976
Base-Backbone interact. energy: -4.963
local terms energy: -516.307741
where:
bonds (distance) C4'-P energy: -94.596
bonds (distance) P-C4' energy: -87.769
flat angles C4'-P-C4' energy: -109.044
flat angles P-C4'-P energy: -74.271
tors. eta vs tors. theta energy: -150.628
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: 7
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1429.688976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.688976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.245674 (E_RNA)
where:
Base-Base interactions energy: -954.007
where: short stacking energy: -419.369
Base-Backbone interact. energy: -2.515
local terms energy: -473.723420
where:
bonds (distance) C4'-P energy: -78.712
bonds (distance) P-C4' energy: -70.522
flat angles C4'-P-C4' energy: -106.402
flat angles P-C4'-P energy: -82.327
tors. eta vs tors. theta energy: -135.761
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: 6, replica: 10
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -1335.283366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.283366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.555936 (E_RNA)
where:
Base-Base interactions energy: -916.571
where: short stacking energy: -382.574
Base-Backbone interact. energy: -1.263
local terms energy: -419.721856
where:
bonds (distance) C4'-P energy: -86.097
bonds (distance) P-C4' energy: -84.412
flat angles C4'-P-C4' energy: -86.147
flat angles P-C4'-P energy: -67.621
tors. eta vs tors. theta energy: -95.445
Dist. restrs. and SS energy: 2.273 (S_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: 467
Temperature: 1.200000
Total energy: -1266.295880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.295880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.430267 (E_RNA)
where:
Base-Base interactions energy: -844.035
where: short stacking energy: -354.794
Base-Backbone interact. energy: 1.280
local terms energy: -425.675279
where:
bonds (distance) C4'-P energy: -86.310
bonds (distance) P-C4' energy: -83.578
flat angles C4'-P-C4' energy: -97.926
flat angles P-C4'-P energy: -57.476
tors. eta vs tors. theta energy: -100.386
Dist. restrs. and SS energy: 2.134 (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: 1
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -1231.488219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.488219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.605029 (E_RNA)
where:
Base-Base interactions energy: -825.661
where: short stacking energy: -340.080
Base-Backbone interact. energy: -2.711
local terms energy: -405.233234
where:
bonds (distance) C4'-P energy: -87.286
bonds (distance) P-C4' energy: -88.275
flat angles C4'-P-C4' energy: -91.717
flat angles P-C4'-P energy: -45.840
tors. eta vs tors. theta energy: -92.116
Dist. restrs. and SS energy: 2.117 (S_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: 467
Temperature: 1.300000
Total energy: -1107.543847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.543847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.339768 (E_RNA)
where:
Base-Base interactions energy: -719.776
where: short stacking energy: -320.704
Base-Backbone interact. energy: -1.259
local terms energy: -388.305186
where:
bonds (distance) C4'-P energy: -72.734
bonds (distance) P-C4' energy: -81.151
flat angles C4'-P-C4' energy: -94.841
flat angles P-C4'-P energy: -52.391
tors. eta vs tors. theta energy: -87.189
Dist. restrs. and SS energy: 1.796 (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: 6
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -1042.737095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.737095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.074495 (E_RNA)
where:
Base-Base interactions energy: -692.347
where: short stacking energy: -290.051
Base-Backbone interact. energy: -0.794
local terms energy: -351.933614
where:
bonds (distance) C4'-P energy: -91.014
bonds (distance) P-C4' energy: -80.885
flat angles C4'-P-C4' energy: -65.669
flat angles P-C4'-P energy: -44.872
tors. eta vs tors. theta energy: -69.494
Dist. restrs. and SS energy: 2.337 (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: 3
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1800.193064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1800.193064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1801.085998 (E_RNA)
where:
Base-Base interactions energy: -1250.669
where: short stacking energy: -544.413
Base-Backbone interact. energy: -0.623
local terms energy: -549.794066
where:
bonds (distance) C4'-P energy: -87.362
bonds (distance) P-C4' energy: -95.885
flat angles C4'-P-C4' energy: -119.257
flat angles P-C4'-P energy: -76.613
tors. eta vs tors. theta energy: -170.676
Dist. restrs. and SS energy: 0.893 (S_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: 468
Temperature: 0.950000
Total energy: -1648.201930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.201930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.278891 (E_RNA)
where:
Base-Base interactions energy: -1135.242
where: short stacking energy: -494.418
Base-Backbone interact. energy: -1.118
local terms energy: -512.918015
where:
bonds (distance) C4'-P energy: -97.938
bonds (distance) P-C4' energy: -92.412
flat angles C4'-P-C4' energy: -105.363
flat angles P-C4'-P energy: -61.600
tors. eta vs tors. theta energy: -155.606
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: 3, replica: 9
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -1603.002759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.002759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.152836 (E_RNA)
where:
Base-Base interactions energy: -1080.146
where: short stacking energy: -481.123
Base-Backbone interact. energy: -2.195
local terms energy: -521.812519
where:
bonds (distance) C4'-P energy: -78.950
bonds (distance) P-C4' energy: -99.301
flat angles C4'-P-C4' energy: -111.382
flat angles P-C4'-P energy: -79.114
tors. eta vs tors. theta energy: -153.064
Dist. restrs. and SS energy: 1.150 (S_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: 468
Temperature: 1.050000
Total energy: -1599.328828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.328828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.106492 (E_RNA)
where:
Base-Base interactions energy: -1091.106
where: short stacking energy: -447.753
Base-Backbone interact. energy: -1.449
local terms energy: -507.551759
where:
bonds (distance) C4'-P energy: -97.498
bonds (distance) P-C4' energy: -100.080
flat angles C4'-P-C4' energy: -99.644
flat angles P-C4'-P energy: -58.403
tors. eta vs tors. theta energy: -151.927
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: 7
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1414.740101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.740101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.506552 (E_RNA)
where:
Base-Base interactions energy: -948.364
where: short stacking energy: -420.692
Base-Backbone interact. energy: -0.902
local terms energy: -466.241328
where:
bonds (distance) C4'-P energy: -79.845
bonds (distance) P-C4' energy: -91.033
flat angles C4'-P-C4' energy: -103.124
flat angles P-C4'-P energy: -60.271
tors. eta vs tors. theta energy: -131.968
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: 10
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -1346.114363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.114363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.158340 (E_RNA)
where:
Base-Base interactions energy: -906.869
where: short stacking energy: -367.597
Base-Backbone interact. energy: 0.192
local terms energy: -440.481277
where:
bonds (distance) C4'-P energy: -75.112
bonds (distance) P-C4' energy: -91.010
flat angles C4'-P-C4' energy: -104.715
flat angles P-C4'-P energy: -64.373
tors. eta vs tors. theta energy: -105.272
Dist. restrs. and SS energy: 1.044 (S_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: 468
Temperature: 1.200000
Total energy: -1227.513601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.513601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.398481 (E_RNA)
where:
Base-Base interactions energy: -812.263
where: short stacking energy: -340.046
Base-Backbone interact. energy: -0.590
local terms energy: -416.545270
where:
bonds (distance) C4'-P energy: -78.918
bonds (distance) P-C4' energy: -98.093
flat angles C4'-P-C4' energy: -92.037
flat angles P-C4'-P energy: -68.007
tors. eta vs tors. theta energy: -79.490
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: 8, replica: 1
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -1245.697851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.697851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.843260 (E_RNA)
where:
Base-Base interactions energy: -825.836
where: short stacking energy: -356.215
Base-Backbone interact. energy: -2.952
local terms energy: -418.055407
where:
bonds (distance) C4'-P energy: -91.026
bonds (distance) P-C4' energy: -77.783
flat angles C4'-P-C4' energy: -92.725
flat angles P-C4'-P energy: -50.833
tors. eta vs tors. theta energy: -105.688
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: 9, replica: 4
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -1113.386043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.386043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.924203 (E_RNA)
where:
Base-Base interactions energy: -721.818
where: short stacking energy: -302.386
Base-Backbone interact. energy: -0.558
local terms energy: -394.548041
where:
bonds (distance) C4'-P energy: -89.966
bonds (distance) P-C4' energy: -75.875
flat angles C4'-P-C4' energy: -91.112
flat angles P-C4'-P energy: -51.619
tors. eta vs tors. theta energy: -85.977
Dist. restrs. and SS energy: 3.538 (S_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: 468
Temperature: 1.350000
Total energy: -1048.103271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.103271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.388365 (E_RNA)
where:
Base-Base interactions energy: -693.712
where: short stacking energy: -293.445
Base-Backbone interact. energy: -0.818
local terms energy: -354.858482
where:
bonds (distance) C4'-P energy: -82.799
bonds (distance) P-C4' energy: -76.493
flat angles C4'-P-C4' energy: -76.046
flat angles P-C4'-P energy: -52.033
tors. eta vs tors. theta energy: -67.488
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: 1, replica: 3
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1780.651664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1780.651664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1781.464412 (E_RNA)
where:
Base-Base interactions energy: -1242.079
where: short stacking energy: -548.460
Base-Backbone interact. energy: -1.459
local terms energy: -537.926427
where:
bonds (distance) C4'-P energy: -99.727
bonds (distance) P-C4' energy: -83.438
flat angles C4'-P-C4' energy: -108.828
flat angles P-C4'-P energy: -75.663
tors. eta vs tors. theta energy: -170.270
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: 2, replica: 8
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1657.724389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.724389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.117054 (E_RNA)
where:
Base-Base interactions energy: -1152.378
where: short stacking energy: -491.157
Base-Backbone interact. energy: -1.914
local terms energy: -504.825373
where:
bonds (distance) C4'-P energy: -91.802
bonds (distance) P-C4' energy: -90.757
flat angles C4'-P-C4' energy: -109.096
flat angles P-C4'-P energy: -70.092
tors. eta vs tors. theta energy: -143.078
Dist. restrs. and SS energy: 1.393 (S_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: 469
Temperature: 1.000000
Total energy: -1565.436234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.436234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.864214 (E_RNA)
where:
Base-Base interactions energy: -1042.386
where: short stacking energy: -443.866
Base-Backbone interact. energy: -0.154
local terms energy: -523.324285
where:
bonds (distance) C4'-P energy: -90.181
bonds (distance) P-C4' energy: -97.320
flat angles C4'-P-C4' energy: -109.451
flat angles P-C4'-P energy: -82.661
tors. eta vs tors. theta energy: -143.712
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: 4, replica: 2
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -1565.142125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.142125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.130186 (E_RNA)
where:
Base-Base interactions energy: -1064.708
where: short stacking energy: -437.967
Base-Backbone interact. energy: -2.145
local terms energy: -500.277221
where:
bonds (distance) C4'-P energy: -97.611
bonds (distance) P-C4' energy: -82.171
flat angles C4'-P-C4' energy: -99.422
flat angles P-C4'-P energy: -75.148
tors. eta vs tors. theta energy: -145.925
Dist. restrs. and SS energy: 1.988 (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: 7
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1385.345837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.345837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.101836 (E_RNA)
where:
Base-Base interactions energy: -940.474
where: short stacking energy: -401.281
Base-Backbone interact. energy: -2.380
local terms energy: -443.247433
where:
bonds (distance) C4'-P energy: -88.570
bonds (distance) P-C4' energy: -78.669
flat angles C4'-P-C4' energy: -99.491
flat angles P-C4'-P energy: -59.603
tors. eta vs tors. theta energy: -116.914
Dist. restrs. and SS energy: 0.756 (S_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: 469
Temperature: 1.150000
Total energy: -1336.113777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.113777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.359960 (E_RNA)
where:
Base-Base interactions energy: -895.771
where: short stacking energy: -380.153
Base-Backbone interact. energy: -0.737
local terms energy: -440.852062
where:
bonds (distance) C4'-P energy: -85.889
bonds (distance) P-C4' energy: -87.859
flat angles C4'-P-C4' energy: -101.114
flat angles P-C4'-P energy: -53.767
tors. eta vs tors. theta energy: -112.224
Dist. restrs. and SS energy: 1.246 (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: 5
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -1246.774723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.774723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.556240 (E_RNA)
where:
Base-Base interactions energy: -836.845
where: short stacking energy: -360.570
Base-Backbone interact. energy: -0.784
local terms energy: -409.927419
where:
bonds (distance) C4'-P energy: -80.003
bonds (distance) P-C4' energy: -77.262
flat angles C4'-P-C4' energy: -79.750
flat angles P-C4'-P energy: -66.717
tors. eta vs tors. theta energy: -106.196
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: 1
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -1220.364315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.364315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.821330 (E_RNA)
where:
Base-Base interactions energy: -818.779
where: short stacking energy: -347.118
Base-Backbone interact. energy: -2.122
local terms energy: -401.919786
where:
bonds (distance) C4'-P energy: -68.052
bonds (distance) P-C4' energy: -90.688
flat angles C4'-P-C4' energy: -91.412
flat angles P-C4'-P energy: -53.957
tors. eta vs tors. theta energy: -97.811
Dist. restrs. and SS energy: 2.457 (S_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: 469
Temperature: 1.300000
Total energy: -1106.411197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.411197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.268962 (E_RNA)
where:
Base-Base interactions energy: -726.145
where: short stacking energy: -312.518
Base-Backbone interact. energy: 0.837
local terms energy: -382.960685
where:
bonds (distance) C4'-P energy: -74.147
bonds (distance) P-C4' energy: -86.762
flat angles C4'-P-C4' energy: -84.427
flat angles P-C4'-P energy: -54.250
tors. eta vs tors. theta energy: -83.374
Dist. restrs. and SS energy: 1.858 (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: 6
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -1022.512244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.512244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.618023 (E_RNA)
where:
Base-Base interactions energy: -640.290
where: short stacking energy: -268.323
Base-Backbone interact. energy: -1.969
local terms energy: -382.359149
where:
bonds (distance) C4'-P energy: -84.954
bonds (distance) P-C4' energy: -77.516
flat angles C4'-P-C4' energy: -89.862
flat angles P-C4'-P energy: -58.999
tors. eta vs tors. theta energy: -71.029
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: 1, replica: 3
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1780.248431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1780.248431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1782.579712 (E_RNA)
where:
Base-Base interactions energy: -1230.300
where: short stacking energy: -526.226
Base-Backbone interact. energy: -1.098
local terms energy: -551.181237
where:
bonds (distance) C4'-P energy: -92.155
bonds (distance) P-C4' energy: -98.080
flat angles C4'-P-C4' energy: -113.235
flat angles P-C4'-P energy: -82.736
tors. eta vs tors. theta energy: -164.977
Dist. restrs. and SS energy: 2.331 (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: 8
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1634.172135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.172135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.575500 (E_RNA)
where:
Base-Base interactions energy: -1129.893
where: short stacking energy: -491.066
Base-Backbone interact. energy: -2.632
local terms energy: -503.051445
where:
bonds (distance) C4'-P energy: -94.856
bonds (distance) P-C4' energy: -95.460
flat angles C4'-P-C4' energy: -97.404
flat angles P-C4'-P energy: -73.318
tors. eta vs tors. theta energy: -142.014
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: 3, replica: 2
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1610.025417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.025417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.621960 (E_RNA)
where:
Base-Base interactions energy: -1089.894
where: short stacking energy: -470.056
Base-Backbone interact. energy: 1.069
local terms energy: -521.796339
where:
bonds (distance) C4'-P energy: -90.030
bonds (distance) P-C4' energy: -102.235
flat angles C4'-P-C4' energy: -111.448
flat angles P-C4'-P energy: -70.725
tors. eta vs tors. theta energy: -147.357
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: 4, replica: 9
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1515.488616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.488616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.684326 (E_RNA)
where:
Base-Base interactions energy: -1029.899
where: short stacking energy: -455.672
Base-Backbone interact. energy: -2.184
local terms energy: -484.600508
where:
bonds (distance) C4'-P energy: -93.808
bonds (distance) P-C4' energy: -94.884
flat angles C4'-P-C4' energy: -91.700
flat angles P-C4'-P energy: -67.841
tors. eta vs tors. theta energy: -136.369
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: 5, replica: 7
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1371.499337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.499337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.243343 (E_RNA)
where:
Base-Base interactions energy: -920.749
where: short stacking energy: -368.263
Base-Backbone interact. energy: 1.951
local terms energy: -453.444719
where:
bonds (distance) C4'-P energy: -87.491
bonds (distance) P-C4' energy: -85.194
flat angles C4'-P-C4' energy: -97.328
flat angles P-C4'-P energy: -74.209
tors. eta vs tors. theta energy: -109.223
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: 10
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -1335.451664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.451664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.406413 (E_RNA)
where:
Base-Base interactions energy: -914.174
where: short stacking energy: -387.733
Base-Backbone interact. energy: 2.244
local terms energy: -424.477298
where:
bonds (distance) C4'-P energy: -84.376
bonds (distance) P-C4' energy: -63.993
flat angles C4'-P-C4' energy: -92.646
flat angles P-C4'-P energy: -71.183
tors. eta vs tors. theta energy: -112.280
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: 5
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -1244.344625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.344625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.517519 (E_RNA)
where:
Base-Base interactions energy: -820.064
where: short stacking energy: -353.448
Base-Backbone interact. energy: -0.967
local terms energy: -424.486350
where:
bonds (distance) C4'-P energy: -82.758
bonds (distance) P-C4' energy: -85.283
flat angles C4'-P-C4' energy: -92.739
flat angles P-C4'-P energy: -54.338
tors. eta vs tors. theta energy: -109.369
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: 8, replica: 1
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -1214.698324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.698324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.761662 (E_RNA)
where:
Base-Base interactions energy: -834.703
where: short stacking energy: -367.792
Base-Backbone interact. energy: -0.866
local terms energy: -381.192632
where:
bonds (distance) C4'-P energy: -67.152
bonds (distance) P-C4' energy: -60.344
flat angles C4'-P-C4' energy: -94.121
flat angles P-C4'-P energy: -59.373
tors. eta vs tors. theta energy: -100.202
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: 4
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -1138.792321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.792321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.830225 (E_RNA)
where:
Base-Base interactions energy: -770.511
where: short stacking energy: -325.233
Base-Backbone interact. energy: 0.660
local terms energy: -370.979557
where:
bonds (distance) C4'-P energy: -91.801
bonds (distance) P-C4' energy: -76.913
flat angles C4'-P-C4' energy: -79.054
flat angles P-C4'-P energy: -37.380
tors. eta vs tors. theta energy: -85.832
Dist. restrs. and SS energy: 2.038 (S_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: 470
Temperature: 1.350000
Total energy: -1065.533907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.533907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.122672 (E_RNA)
where:
Base-Base interactions energy: -670.810
where: short stacking energy: -291.569
Base-Backbone interact. energy: -1.309
local terms energy: -395.003877
where:
bonds (distance) C4'-P energy: -71.848
bonds (distance) P-C4' energy: -87.030
flat angles C4'-P-C4' energy: -90.421
flat angles P-C4'-P energy: -63.526
tors. eta vs tors. theta energy: -82.179
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: 1, replica: 3
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1756.837756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.837756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1758.208976 (E_RNA)
where:
Base-Base interactions energy: -1205.499
where: short stacking energy: -514.278
Base-Backbone interact. energy: -1.818
local terms energy: -550.891465
where:
bonds (distance) C4'-P energy: -96.024
bonds (distance) P-C4' energy: -94.736
flat angles C4'-P-C4' energy: -107.975
flat angles P-C4'-P energy: -84.204
tors. eta vs tors. theta energy: -167.952
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: 2, replica: 2
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1628.920673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.920673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.950841 (E_RNA)
where:
Base-Base interactions energy: -1104.727
where: short stacking energy: -483.042
Base-Backbone interact. energy: 0.585
local terms energy: -525.808404
where:
bonds (distance) C4'-P energy: -101.856
bonds (distance) P-C4' energy: -86.126
flat angles C4'-P-C4' energy: -109.336
flat angles P-C4'-P energy: -81.136
tors. eta vs tors. theta energy: -147.354
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: 3, replica: 8
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1576.085821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.085821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.222436 (E_RNA)
where:
Base-Base interactions energy: -1068.731
where: short stacking energy: -461.901
Base-Backbone interact. energy: 1.244
local terms energy: -509.735009
where:
bonds (distance) C4'-P energy: -100.885
bonds (distance) P-C4' energy: -96.088
flat angles C4'-P-C4' energy: -104.443
flat angles P-C4'-P energy: -73.709
tors. eta vs tors. theta energy: -134.611
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: 4, replica: 9
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1543.759879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.759879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.708240 (E_RNA)
where:
Base-Base interactions energy: -1054.791
where: short stacking energy: -476.780
Base-Backbone interact. energy: -0.487
local terms energy: -490.430397
where:
bonds (distance) C4'-P energy: -87.779
bonds (distance) P-C4' energy: -80.870
flat angles C4'-P-C4' energy: -103.600
flat angles P-C4'-P energy: -75.068
tors. eta vs tors. theta energy: -143.113
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: 5, replica: 7
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -1355.914990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.914990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.971854 (E_RNA)
where:
Base-Base interactions energy: -909.159
where: short stacking energy: -409.364
Base-Backbone interact. energy: -0.494
local terms energy: -447.318843
where:
bonds (distance) C4'-P energy: -84.730
bonds (distance) P-C4' energy: -83.922
flat angles C4'-P-C4' energy: -101.176
flat angles P-C4'-P energy: -63.290
tors. eta vs tors. theta energy: -114.201
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: 6, replica: 10
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -1365.708194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.708194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.328177 (E_RNA)
where:
Base-Base interactions energy: -933.813
where: short stacking energy: -377.550
Base-Backbone interact. energy: -0.769
local terms energy: -431.746248
where:
bonds (distance) C4'-P energy: -90.249
bonds (distance) P-C4' energy: -91.891
flat angles C4'-P-C4' energy: -95.421
flat angles P-C4'-P energy: -51.923
tors. eta vs tors. theta energy: -102.262
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: 7, replica: 5
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -1260.250049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.250049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.934591 (E_RNA)
where:
Base-Base interactions energy: -853.129
where: short stacking energy: -382.751
Base-Backbone interact. energy: 1.160
local terms energy: -409.965118
where:
bonds (distance) C4'-P energy: -71.887
bonds (distance) P-C4' energy: -82.556
flat angles C4'-P-C4' energy: -88.397
flat angles P-C4'-P energy: -67.267
tors. eta vs tors. theta energy: -99.858
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: 8, replica: 1
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -1205.486829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.486829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.505923 (E_RNA)
where:
Base-Base interactions energy: -829.238
where: short stacking energy: -349.353
Base-Backbone interact. energy: 3.561
local terms energy: -381.829129
where:
bonds (distance) C4'-P energy: -79.213
bonds (distance) P-C4' energy: -74.100
flat angles C4'-P-C4' energy: -89.231
flat angles P-C4'-P energy: -48.767
tors. eta vs tors. theta energy: -90.518
Dist. restrs. and SS energy: 2.019 (S_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: 471
Temperature: 1.300000
Total energy: -1115.850714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.850714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.204162 (E_RNA)
where:
Base-Base interactions energy: -750.789
where: short stacking energy: -327.035
Base-Backbone interact. energy: -2.972
local terms energy: -363.443726
where:
bonds (distance) C4'-P energy: -57.737
bonds (distance) P-C4' energy: -83.854
flat angles C4'-P-C4' energy: -89.798
flat angles P-C4'-P energy: -51.814
tors. eta vs tors. theta energy: -80.240
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: 6
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -1005.767336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.767336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.752767 (E_RNA)
where:
Base-Base interactions energy: -675.850
where: short stacking energy: -287.224
Base-Backbone interact. energy: 2.134
local terms energy: -334.037095
where:
bonds (distance) C4'-P energy: -61.435
bonds (distance) P-C4' energy: -70.320
flat angles C4'-P-C4' energy: -82.528
flat angles P-C4'-P energy: -55.958
tors. eta vs tors. theta energy: -63.796
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: 1, replica: 3
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1790.961299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1790.961299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.475224 (E_RNA)
where:
Base-Base interactions energy: -1226.767
where: short stacking energy: -548.629
Base-Backbone interact. energy: -1.812
local terms energy: -563.896072
where:
bonds (distance) C4'-P energy: -90.559
bonds (distance) P-C4' energy: -101.690
flat angles C4'-P-C4' energy: -115.065
flat angles P-C4'-P energy: -82.962
tors. eta vs tors. theta energy: -173.620
Dist. restrs. and SS energy: 1.514 (S_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: 472
Temperature: 0.950000
Total energy: -1660.605281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.605281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.084411 (E_RNA)
where:
Base-Base interactions energy: -1133.331
where: short stacking energy: -492.066
Base-Backbone interact. energy: -2.511
local terms energy: -525.241792
where:
bonds (distance) C4'-P energy: -93.054
bonds (distance) P-C4' energy: -94.309
flat angles C4'-P-C4' energy: -109.094
flat angles P-C4'-P energy: -79.188
tors. eta vs tors. theta energy: -149.596
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: 8
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1602.405002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.405002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.546537 (E_RNA)
where:
Base-Base interactions energy: -1098.806
where: short stacking energy: -477.941
Base-Backbone interact. energy: -2.300
local terms energy: -503.440508
where:
bonds (distance) C4'-P energy: -85.312
bonds (distance) P-C4' energy: -86.253
flat angles C4'-P-C4' energy: -114.361
flat angles P-C4'-P energy: -74.166
tors. eta vs tors. theta energy: -143.349
Dist. restrs. and SS energy: 2.142 (S_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: 472
Temperature: 1.050000
Total energy: -1533.691808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.691808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.255839 (E_RNA)
where:
Base-Base interactions energy: -1052.543
where: short stacking energy: -448.307
Base-Backbone interact. energy: -0.384
local terms energy: -481.328943
where:
bonds (distance) C4'-P energy: -87.770
bonds (distance) P-C4' energy: -88.436
flat angles C4'-P-C4' energy: -103.654
flat angles P-C4'-P energy: -67.218
tors. eta vs tors. theta energy: -134.252
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: 5, replica: 7
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -1363.107335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.107335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.063575 (E_RNA)
where:
Base-Base interactions energy: -929.759
where: short stacking energy: -393.790
Base-Backbone interact. energy: -1.122
local terms energy: -434.182479
where:
bonds (distance) C4'-P energy: -89.487
bonds (distance) P-C4' energy: -71.008
flat angles C4'-P-C4' energy: -102.315
flat angles P-C4'-P energy: -61.023
tors. eta vs tors. theta energy: -110.349
Dist. restrs. and SS energy: 1.956 (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: 10
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -1363.675295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.675295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.916351 (E_RNA)
where:
Base-Base interactions energy: -930.453
where: short stacking energy: -393.498
Base-Backbone interact. energy: -2.344
local terms energy: -432.118980
where:
bonds (distance) C4'-P energy: -71.258
bonds (distance) P-C4' energy: -67.275
flat angles C4'-P-C4' energy: -103.813
flat angles P-C4'-P energy: -76.354
tors. eta vs tors. theta energy: -113.419
Dist. restrs. and SS energy: 1.241 (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: 5
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -1248.987325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.987325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.922643 (E_RNA)
where:
Base-Base interactions energy: -819.374
where: short stacking energy: -359.755
Base-Backbone interact. energy: -1.144
local terms energy: -430.404481
where:
bonds (distance) C4'-P energy: -76.312
bonds (distance) P-C4' energy: -97.529
flat angles C4'-P-C4' energy: -102.471
flat angles P-C4'-P energy: -52.388
tors. eta vs tors. theta energy: -101.704
Dist. restrs. and SS energy: 1.935 (S_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: 472
Temperature: 1.250000
Total energy: -1179.075000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.075000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.910720 (E_RNA)
where:
Base-Base interactions energy: -796.629
where: short stacking energy: -320.334
Base-Backbone interact. energy: -0.899
local terms energy: -382.383039
where:
bonds (distance) C4'-P energy: -72.156
bonds (distance) P-C4' energy: -82.556
flat angles C4'-P-C4' energy: -80.892
flat angles P-C4'-P energy: -65.641
tors. eta vs tors. theta energy: -81.137
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: 9, replica: 6
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -1056.178198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.178198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.112889 (E_RNA)
where:
Base-Base interactions energy: -696.350
where: short stacking energy: -301.214
Base-Backbone interact. energy: -0.253
local terms energy: -362.509566
where:
bonds (distance) C4'-P energy: -79.871
bonds (distance) P-C4' energy: -86.326
flat angles C4'-P-C4' energy: -70.185
flat angles P-C4'-P energy: -55.496
tors. eta vs tors. theta energy: -70.632
Dist. restrs. and SS energy: 2.935 (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: 4
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -1066.262999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.262999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.717300 (E_RNA)
where:
Base-Base interactions energy: -691.560
where: short stacking energy: -294.970
Base-Backbone interact. energy: -0.008
local terms energy: -376.149078
where:
bonds (distance) C4'-P energy: -81.429
bonds (distance) P-C4' energy: -76.486
flat angles C4'-P-C4' energy: -94.867
flat angles P-C4'-P energy: -46.233
tors. eta vs tors. theta energy: -77.134
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: 1, replica: 3
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1761.921766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.921766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.300939 (E_RNA)
where:
Base-Base interactions energy: -1193.239
where: short stacking energy: -526.180
Base-Backbone interact. energy: -1.914
local terms energy: -568.148315
where:
bonds (distance) C4'-P energy: -97.979
bonds (distance) P-C4' energy: -103.209
flat angles C4'-P-C4' energy: -118.026
flat angles P-C4'-P energy: -77.787
tors. eta vs tors. theta energy: -171.147
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: 2, replica: 2
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1710.285109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.285109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.949488 (E_RNA)
where:
Base-Base interactions energy: -1169.224
where: short stacking energy: -499.260
Base-Backbone interact. energy: -1.930
local terms energy: -539.795237
where:
bonds (distance) C4'-P energy: -88.594
bonds (distance) P-C4' energy: -108.030
flat angles C4'-P-C4' energy: -110.225
flat angles P-C4'-P energy: -71.741
tors. eta vs tors. theta energy: -161.205
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: 8
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1588.020711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.020711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.344626 (E_RNA)
where:
Base-Base interactions energy: -1094.352
where: short stacking energy: -485.488
Base-Backbone interact. energy: -1.940
local terms energy: -493.052860
where:
bonds (distance) C4'-P energy: -76.698
bonds (distance) P-C4' energy: -96.923
flat angles C4'-P-C4' energy: -107.902
flat angles P-C4'-P energy: -69.131
tors. eta vs tors. theta energy: -142.398
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: 4, replica: 9
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1546.782854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.782854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.562856 (E_RNA)
where:
Base-Base interactions energy: -1052.923
where: short stacking energy: -443.841
Base-Backbone interact. energy: -0.640
local terms energy: -493.999572
where:
bonds (distance) C4'-P energy: -99.858
bonds (distance) P-C4' energy: -88.652
flat angles C4'-P-C4' energy: -108.843
flat angles P-C4'-P energy: -57.723
tors. eta vs tors. theta energy: -138.924
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: 5, replica: 7
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1398.032554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.032554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.518313 (E_RNA)
where:
Base-Base interactions energy: -952.956
where: short stacking energy: -412.292
Base-Backbone interact. energy: -1.093
local terms energy: -445.469087
where:
bonds (distance) C4'-P energy: -84.795
bonds (distance) P-C4' energy: -81.959
flat angles C4'-P-C4' energy: -104.629
flat angles P-C4'-P energy: -60.124
tors. eta vs tors. theta energy: -113.963
Dist. restrs. and SS energy: 1.486 (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: 473
Temperature: 1.150000
Total energy: -1361.992535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.992535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.977568 (E_RNA)
where:
Base-Base interactions energy: -915.328
where: short stacking energy: -392.511
Base-Backbone interact. energy: -1.261
local terms energy: -446.388564
where:
bonds (distance) C4'-P energy: -80.594
bonds (distance) P-C4' energy: -98.458
flat angles C4'-P-C4' energy: -93.581
flat angles P-C4'-P energy: -70.451
tors. eta vs tors. theta energy: -103.304
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: 5
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -1230.962497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.962497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.321838 (E_RNA)
where:
Base-Base interactions energy: -798.384
where: short stacking energy: -335.193
Base-Backbone interact. energy: 0.126
local terms energy: -434.063458
where:
bonds (distance) C4'-P energy: -78.104
bonds (distance) P-C4' energy: -94.458
flat angles C4'-P-C4' energy: -99.229
flat angles P-C4'-P energy: -57.371
tors. eta vs tors. theta energy: -104.901
Dist. restrs. and SS energy: 1.359 (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: 1
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -1206.133590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.133590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.419220 (E_RNA)
where:
Base-Base interactions energy: -787.290
where: short stacking energy: -328.220
Base-Backbone interact. energy: -2.600
local terms energy: -417.530024
where:
bonds (distance) C4'-P energy: -84.410
bonds (distance) P-C4' energy: -89.373
flat angles C4'-P-C4' energy: -94.069
flat angles P-C4'-P energy: -52.326
tors. eta vs tors. theta energy: -97.352
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: 9, replica: 6
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -1037.867026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.867026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.695341 (E_RNA)
where:
Base-Base interactions energy: -675.972
where: short stacking energy: -292.755
Base-Backbone interact. energy: 0.977
local terms energy: -364.700026
where:
bonds (distance) C4'-P energy: -78.514
bonds (distance) P-C4' energy: -74.988
flat angles C4'-P-C4' energy: -82.776
flat angles P-C4'-P energy: -59.662
tors. eta vs tors. theta energy: -68.761
Dist. restrs. and SS energy: 1.828 (S_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: -1039.293607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.293607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.465206 (E_RNA)
where:
Base-Base interactions energy: -666.770
where: short stacking energy: -285.761
Base-Backbone interact. energy: -1.558
local terms energy: -372.137068
where:
bonds (distance) C4'-P energy: -71.724
bonds (distance) P-C4' energy: -80.607
flat angles C4'-P-C4' energy: -87.236
flat angles P-C4'-P energy: -56.968
tors. eta vs tors. theta energy: -75.602
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: 1, replica: 3
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1775.295289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.295289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.318721 (E_RNA)
where:
Base-Base interactions energy: -1213.983
where: short stacking energy: -529.879
Base-Backbone interact. energy: 2.101
local terms energy: -564.436900
where:
bonds (distance) C4'-P energy: -91.229
bonds (distance) P-C4' energy: -109.204
flat angles C4'-P-C4' energy: -113.052
flat angles P-C4'-P energy: -82.034
tors. eta vs tors. theta energy: -168.918
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: 2, replica: 2
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1680.263990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.263990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.011384 (E_RNA)
where:
Base-Base interactions energy: -1138.063
where: short stacking energy: -482.777
Base-Backbone interact. energy: -1.759
local terms energy: -541.189421
where:
bonds (distance) C4'-P energy: -102.066
bonds (distance) P-C4' energy: -96.732
flat angles C4'-P-C4' energy: -104.163
flat angles P-C4'-P energy: -75.822
tors. eta vs tors. theta energy: -162.407
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: 3, replica: 9
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1562.140549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.140549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.803698 (E_RNA)
where:
Base-Base interactions energy: -1081.500
where: short stacking energy: -461.390
Base-Backbone interact. energy: -1.048
local terms energy: -480.255506
where:
bonds (distance) C4'-P energy: -88.157
bonds (distance) P-C4' energy: -81.319
flat angles C4'-P-C4' energy: -107.278
flat angles P-C4'-P energy: -72.773
tors. eta vs tors. theta energy: -130.728
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: 4, replica: 8
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1547.901498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.901498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.518345 (E_RNA)
where:
Base-Base interactions energy: -1031.319
where: short stacking energy: -466.487
Base-Backbone interact. energy: 0.792
local terms energy: -518.991389
where:
bonds (distance) C4'-P energy: -101.593
bonds (distance) P-C4' energy: -92.547
flat angles C4'-P-C4' energy: -103.152
flat angles P-C4'-P energy: -81.740
tors. eta vs tors. theta energy: -139.960
Dist. restrs. and SS energy: 1.617 (S_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: -1375.075377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.075377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.184019 (E_RNA)
where:
Base-Base interactions energy: -938.582
where: short stacking energy: -413.105
Base-Backbone interact. energy: -0.204
local terms energy: -437.398806
where:
bonds (distance) C4'-P energy: -67.093
bonds (distance) P-C4' energy: -89.253
flat angles C4'-P-C4' energy: -108.133
flat angles P-C4'-P energy: -53.400
tors. eta vs tors. theta energy: -119.520
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: 7
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -1321.813455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.813455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.627399 (E_RNA)
where:
Base-Base interactions energy: -907.269
where: short stacking energy: -376.253
Base-Backbone interact. energy: -2.669
local terms energy: -414.689717
where:
bonds (distance) C4'-P energy: -84.012
bonds (distance) P-C4' energy: -75.277
flat angles C4'-P-C4' energy: -82.124
flat angles P-C4'-P energy: -64.357
tors. eta vs tors. theta energy: -108.919
Dist. restrs. and SS energy: 2.814 (S_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: 474
Temperature: 1.200000
Total energy: -1260.735623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.735623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.779289 (E_RNA)
where:
Base-Base interactions energy: -854.622
where: short stacking energy: -373.762
Base-Backbone interact. energy: -1.346
local terms energy: -405.811506
where:
bonds (distance) C4'-P energy: -86.726
bonds (distance) P-C4' energy: -83.380
flat angles C4'-P-C4' energy: -73.068
flat angles P-C4'-P energy: -63.106
tors. eta vs tors. theta energy: -99.532
Dist. restrs. and SS energy: 1.044 (S_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: 474
Temperature: 1.250000
Total energy: -1185.480717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.480717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.382789 (E_RNA)
where:
Base-Base interactions energy: -774.962
where: short stacking energy: -317.971
Base-Backbone interact. energy: -1.713
local terms energy: -409.707438
where:
bonds (distance) C4'-P energy: -86.278
bonds (distance) P-C4' energy: -87.768
flat angles C4'-P-C4' energy: -83.778
flat angles P-C4'-P energy: -62.117
tors. eta vs tors. theta energy: -89.766
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: 9, replica: 4
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -1031.116307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.116307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.562958 (E_RNA)
where:
Base-Base interactions energy: -673.379
where: short stacking energy: -296.624
Base-Backbone interact. energy: -1.261
local terms energy: -359.923362
where:
bonds (distance) C4'-P energy: -82.088
bonds (distance) P-C4' energy: -78.472
flat angles C4'-P-C4' energy: -78.273
flat angles P-C4'-P energy: -47.943
tors. eta vs tors. theta energy: -73.149
Dist. restrs. and SS energy: 3.447 (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: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -993.749033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.749033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.579657 (E_RNA)
where:
Base-Base interactions energy: -635.429
where: short stacking energy: -268.960
Base-Backbone interact. energy: 0.981
local terms energy: -362.131982
where:
bonds (distance) C4'-P energy: -75.285
bonds (distance) P-C4' energy: -88.173
flat angles C4'-P-C4' energy: -78.559
flat angles P-C4'-P energy: -52.961
tors. eta vs tors. theta energy: -67.154
Dist. restrs. and SS energy: 2.831 (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: 3
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1757.170799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.170799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1758.373327 (E_RNA)
where:
Base-Base interactions energy: -1195.882
where: short stacking energy: -528.619
Base-Backbone interact. energy: -2.493
local terms energy: -559.998225
where:
bonds (distance) C4'-P energy: -103.278
bonds (distance) P-C4' energy: -95.674
flat angles C4'-P-C4' energy: -107.729
flat angles P-C4'-P energy: -86.285
tors. eta vs tors. theta energy: -167.033
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: 2
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1653.613714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.613714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.745091 (E_RNA)
where:
Base-Base interactions energy: -1121.479
where: short stacking energy: -488.753
Base-Backbone interact. energy: -0.429
local terms energy: -532.837279
where:
bonds (distance) C4'-P energy: -97.380
bonds (distance) P-C4' energy: -91.688
flat angles C4'-P-C4' energy: -106.567
flat angles P-C4'-P energy: -73.549
tors. eta vs tors. theta energy: -163.653
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: 3, replica: 9
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1598.895189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.895189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.773429 (E_RNA)
where:
Base-Base interactions energy: -1066.830
where: short stacking energy: -461.481
Base-Backbone interact. energy: -0.417
local terms energy: -532.526721
where:
bonds (distance) C4'-P energy: -94.628
bonds (distance) P-C4' energy: -107.133
flat angles C4'-P-C4' energy: -119.405
flat angles P-C4'-P energy: -72.415
tors. eta vs tors. theta energy: -138.946
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: 8
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1522.786328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.786328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.810084 (E_RNA)
where:
Base-Base interactions energy: -1041.717
where: short stacking energy: -453.967
Base-Backbone interact. energy: 3.112
local terms energy: -486.204514
where:
bonds (distance) C4'-P energy: -91.334
bonds (distance) P-C4' energy: -91.651
flat angles C4'-P-C4' energy: -107.480
flat angles P-C4'-P energy: -72.513
tors. eta vs tors. theta energy: -123.226
Dist. restrs. and SS energy: 2.024 (S_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: -1409.794881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.794881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.398302 (E_RNA)
where:
Base-Base interactions energy: -959.956
where: short stacking energy: -406.294
Base-Backbone interact. energy: 0.392
local terms energy: -451.834195
where:
bonds (distance) C4'-P energy: -93.508
bonds (distance) P-C4' energy: -84.049
flat angles C4'-P-C4' energy: -103.284
flat angles P-C4'-P energy: -54.056
tors. eta vs tors. theta energy: -116.938
Dist. restrs. and SS energy: 1.603 (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: 7
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -1319.396054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.396054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.235877 (E_RNA)
where:
Base-Base interactions energy: -866.778
where: short stacking energy: -405.707
Base-Backbone interact. energy: -0.248
local terms energy: -453.210394
where:
bonds (distance) C4'-P energy: -81.686
bonds (distance) P-C4' energy: -80.401
flat angles C4'-P-C4' energy: -107.641
flat angles P-C4'-P energy: -60.514
tors. eta vs tors. theta energy: -122.969
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: 7, replica: 1
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -1272.279422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.279422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.434697 (E_RNA)
where:
Base-Base interactions energy: -855.936
where: short stacking energy: -365.344
Base-Backbone interact. energy: -1.433
local terms energy: -416.065057
where:
bonds (distance) C4'-P energy: -96.765
bonds (distance) P-C4' energy: -78.561
flat angles C4'-P-C4' energy: -99.226
flat angles P-C4'-P energy: -46.323
tors. eta vs tors. theta energy: -95.190
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: 8, replica: 5
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -1191.024172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.024172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.726022 (E_RNA)
where:
Base-Base interactions energy: -780.437
where: short stacking energy: -321.384
Base-Backbone interact. energy: -1.624
local terms energy: -410.665552
where:
bonds (distance) C4'-P energy: -88.834
bonds (distance) P-C4' energy: -98.795
flat angles C4'-P-C4' energy: -74.588
flat angles P-C4'-P energy: -52.026
tors. eta vs tors. theta energy: -96.422
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: 9, replica: 4
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -1036.116516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.116516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.495223 (E_RNA)
where:
Base-Base interactions energy: -658.511
where: short stacking energy: -288.789
Base-Backbone interact. energy: -2.350
local terms energy: -376.634630
where:
bonds (distance) C4'-P energy: -90.862
bonds (distance) P-C4' energy: -88.345
flat angles C4'-P-C4' energy: -78.593
flat angles P-C4'-P energy: -53.413
tors. eta vs tors. theta energy: -65.421
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: 10, replica: 6
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -1042.788702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.788702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.405504 (E_RNA)
where:
Base-Base interactions energy: -676.867
where: short stacking energy: -283.298
Base-Backbone interact. energy: -0.686
local terms energy: -365.852453
where:
bonds (distance) C4'-P energy: -78.896
bonds (distance) P-C4' energy: -75.569
flat angles C4'-P-C4' energy: -86.047
flat angles P-C4'-P energy: -53.633
tors. eta vs tors. theta energy: -71.707
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: 3
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1770.342063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.342063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.092050 (E_RNA)
where:
Base-Base interactions energy: -1204.029
where: short stacking energy: -518.235
Base-Backbone interact. energy: -1.521
local terms energy: -565.542829
where:
bonds (distance) C4'-P energy: -100.864
bonds (distance) P-C4' energy: -99.395
flat angles C4'-P-C4' energy: -113.931
flat angles P-C4'-P energy: -81.896
tors. eta vs tors. theta energy: -169.458
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: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1668.968559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.968559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.041546 (E_RNA)
where:
Base-Base interactions energy: -1122.217
where: short stacking energy: -463.902
Base-Backbone interact. energy: -2.488
local terms energy: -545.336494
where:
bonds (distance) C4'-P energy: -98.825
bonds (distance) P-C4' energy: -98.061
flat angles C4'-P-C4' energy: -115.488
flat angles P-C4'-P energy: -85.298
tors. eta vs tors. theta energy: -147.663
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: 3, replica: 8
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1575.672368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.251589 (E_RNA)
where:
Base-Base interactions energy: -1069.473
where: short stacking energy: -478.947
Base-Backbone interact. energy: 2.212
local terms energy: -509.989845
where:
bonds (distance) C4'-P energy: -92.157
bonds (distance) P-C4' energy: -94.608
flat angles C4'-P-C4' energy: -112.728
flat angles P-C4'-P energy: -64.869
tors. eta vs tors. theta energy: -145.628
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: 4, replica: 9
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -1524.147672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.147672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.271887 (E_RNA)
where:
Base-Base interactions energy: -1047.121
where: short stacking energy: -427.097
Base-Backbone interact. energy: 1.481
local terms energy: -479.631819
where:
bonds (distance) C4'-P energy: -82.539
bonds (distance) P-C4' energy: -97.940
flat angles C4'-P-C4' energy: -96.517
flat angles P-C4'-P energy: -75.294
tors. eta vs tors. theta energy: -127.341
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: 5, replica: 7
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -1367.698535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.698535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.258358 (E_RNA)
where:
Base-Base interactions energy: -922.498
where: short stacking energy: -410.508
Base-Backbone interact. energy: -0.221
local terms energy: -445.538662
where:
bonds (distance) C4'-P energy: -82.750
bonds (distance) P-C4' energy: -81.847
flat angles C4'-P-C4' energy: -97.465
flat angles P-C4'-P energy: -64.172
tors. eta vs tors. theta energy: -119.304
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: 6, replica: 10
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -1346.593792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.593792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.588244 (E_RNA)
where:
Base-Base interactions energy: -924.075
where: short stacking energy: -381.190
Base-Backbone interact. energy: 0.658
local terms energy: -424.171229
where:
bonds (distance) C4'-P energy: -81.128
bonds (distance) P-C4' energy: -79.573
flat angles C4'-P-C4' energy: -95.552
flat angles P-C4'-P energy: -63.666
tors. eta vs tors. theta energy: -104.252
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: 7, replica: 5
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -1235.395406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.395406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.683904 (E_RNA)
where:
Base-Base interactions energy: -833.516
where: short stacking energy: -368.376
Base-Backbone interact. energy: 0.233
local terms energy: -403.401383
where:
bonds (distance) C4'-P energy: -85.924
bonds (distance) P-C4' energy: -75.210
flat angles C4'-P-C4' energy: -70.583
flat angles P-C4'-P energy: -60.589
tors. eta vs tors. theta energy: -111.096
Dist. restrs. and SS energy: 1.288 (S_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: 476
Temperature: 1.250000
Total energy: -1214.325561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.325561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.280581 (E_RNA)
where:
Base-Base interactions energy: -810.924
where: short stacking energy: -352.038
Base-Backbone interact. energy: 2.591
local terms energy: -406.947810
where:
bonds (distance) C4'-P energy: -84.998
bonds (distance) P-C4' energy: -95.737
flat angles C4'-P-C4' energy: -82.700
flat angles P-C4'-P energy: -49.630
tors. eta vs tors. theta energy: -93.883
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: 9, replica: 4
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -1041.004366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.004366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.728033 (E_RNA)
where:
Base-Base interactions energy: -660.925
where: short stacking energy: -280.545
Base-Backbone interact. energy: -2.226
local terms energy: -379.576827
where:
bonds (distance) C4'-P energy: -81.062
bonds (distance) P-C4' energy: -90.853
flat angles C4'-P-C4' energy: -92.780
flat angles P-C4'-P energy: -55.256
tors. eta vs tors. theta energy: -59.626
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: 6
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -1016.886561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.886561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.564822 (E_RNA)
where:
Base-Base interactions energy: -691.939
where: short stacking energy: -302.902
Base-Backbone interact. energy: -0.240
local terms energy: -326.385582
where:
bonds (distance) C4'-P energy: -64.870
bonds (distance) P-C4' energy: -84.923
flat angles C4'-P-C4' energy: -79.978
flat angles P-C4'-P energy: -36.491
tors. eta vs tors. theta energy: -60.124
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: 1, replica: 3
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1778.019066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1778.019066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1779.117545 (E_RNA)
where:
Base-Base interactions energy: -1204.204
where: short stacking energy: -538.353
Base-Backbone interact. energy: -1.358
local terms energy: -573.556061
where:
bonds (distance) C4'-P energy: -97.684
bonds (distance) P-C4' energy: -99.217
flat angles C4'-P-C4' energy: -122.373
flat angles P-C4'-P energy: -81.110
tors. eta vs tors. theta energy: -173.172
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: 2, replica: 8
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1643.066402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.066402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.437039 (E_RNA)
where:
Base-Base interactions energy: -1108.266
where: short stacking energy: -496.255
Base-Backbone interact. energy: -1.658
local terms energy: -534.513886
where:
bonds (distance) C4'-P energy: -95.598
bonds (distance) P-C4' energy: -92.659
flat angles C4'-P-C4' energy: -110.483
flat angles P-C4'-P energy: -80.336
tors. eta vs tors. theta energy: -155.437
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: 3, replica: 2
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1609.069179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.069179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.518935 (E_RNA)
where:
Base-Base interactions energy: -1106.097
where: short stacking energy: -482.992
Base-Backbone interact. energy: 1.582
local terms energy: -505.003754
where:
bonds (distance) C4'-P energy: -92.087
bonds (distance) P-C4' energy: -82.242
flat angles C4'-P-C4' energy: -110.367
flat angles P-C4'-P energy: -70.386
tors. eta vs tors. theta energy: -149.923
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: 9
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1516.671452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.671452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.469894 (E_RNA)
where:
Base-Base interactions energy: -1020.587
where: short stacking energy: -407.652
Base-Backbone interact. energy: -1.352
local terms energy: -497.531021
where:
bonds (distance) C4'-P energy: -97.408
bonds (distance) P-C4' energy: -99.452
flat angles C4'-P-C4' energy: -95.626
flat angles P-C4'-P energy: -75.917
tors. eta vs tors. theta energy: -129.129
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: 5, replica: 7
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1350.656475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.656475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.357957 (E_RNA)
where:
Base-Base interactions energy: -908.786
where: short stacking energy: -408.544
Base-Backbone interact. energy: -0.779
local terms energy: -441.793392
where:
bonds (distance) C4'-P energy: -79.472
bonds (distance) P-C4' energy: -88.106
flat angles C4'-P-C4' energy: -102.216
flat angles P-C4'-P energy: -57.635
tors. eta vs tors. theta energy: -114.364
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: 10
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -1343.274058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.274058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.779288 (E_RNA)
where:
Base-Base interactions energy: -920.848
where: short stacking energy: -377.125
Base-Backbone interact. energy: 3.624
local terms energy: -426.555900
where:
bonds (distance) C4'-P energy: -74.577
bonds (distance) P-C4' energy: -85.501
flat angles C4'-P-C4' energy: -98.284
flat angles P-C4'-P energy: -62.920
tors. eta vs tors. theta energy: -105.274
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: 7, replica: 5
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -1229.312646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.312646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.762130 (E_RNA)
where:
Base-Base interactions energy: -798.501
where: short stacking energy: -340.443
Base-Backbone interact. energy: -1.344
local terms energy: -430.917834
where:
bonds (distance) C4'-P energy: -88.219
bonds (distance) P-C4' energy: -95.828
flat angles C4'-P-C4' energy: -92.247
flat angles P-C4'-P energy: -63.201
tors. eta vs tors. theta energy: -91.423
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: 8, replica: 1
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -1222.448023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.448023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.171491 (E_RNA)
where:
Base-Base interactions energy: -818.153
where: short stacking energy: -337.801
Base-Backbone interact. energy: -0.293
local terms energy: -405.724842
where:
bonds (distance) C4'-P energy: -84.957
bonds (distance) P-C4' energy: -76.825
flat angles C4'-P-C4' energy: -84.949
flat angles P-C4'-P energy: -59.517
tors. eta vs tors. theta energy: -99.477
Dist. restrs. and SS energy: 1.723 (S_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: 477
Temperature: 1.300000
Total energy: -1041.342614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.342614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.833184 (E_RNA)
where:
Base-Base interactions energy: -685.927
where: short stacking energy: -285.425
Base-Backbone interact. energy: 1.097
local terms energy: -358.003034
where:
bonds (distance) C4'-P energy: -84.490
bonds (distance) P-C4' energy: -80.679
flat angles C4'-P-C4' energy: -74.521
flat angles P-C4'-P energy: -46.130
tors. eta vs tors. theta energy: -72.184
Dist. restrs. and SS energy: 1.491 (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: 6
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -1011.298457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.298457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.352070 (E_RNA)
where:
Base-Base interactions energy: -663.450
where: short stacking energy: -297.867
Base-Backbone interact. energy: 2.809
local terms energy: -351.711066
where:
bonds (distance) C4'-P energy: -78.721
bonds (distance) P-C4' energy: -72.186
flat angles C4'-P-C4' energy: -92.568
flat angles P-C4'-P energy: -45.693
tors. eta vs tors. theta energy: -62.543
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: 1, replica: 3
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1794.392356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1794.392356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1795.955762 (E_RNA)
where:
Base-Base interactions energy: -1234.546
where: short stacking energy: -544.901
Base-Backbone interact. energy: -0.955
local terms energy: -560.454227
where:
bonds (distance) C4'-P energy: -88.593
bonds (distance) P-C4' energy: -98.867
flat angles C4'-P-C4' energy: -121.927
flat angles P-C4'-P energy: -77.442
tors. eta vs tors. theta energy: -173.625
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: 2, replica: 8
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1644.626490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.626490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.382485 (E_RNA)
where:
Base-Base interactions energy: -1130.380
where: short stacking energy: -500.696
Base-Backbone interact. energy: -1.958
local terms energy: -513.044226
where:
bonds (distance) C4'-P energy: -92.855
bonds (distance) P-C4' energy: -97.655
flat angles C4'-P-C4' energy: -105.917
flat angles P-C4'-P energy: -65.491
tors. eta vs tors. theta energy: -151.125
Dist. restrs. and SS energy: 0.756 (S_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: 478
Temperature: 1.000000
Total energy: -1590.871507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.871507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.414581 (E_RNA)
where:
Base-Base interactions energy: -1118.578
where: short stacking energy: -473.896
Base-Backbone interact. energy: -0.178
local terms energy: -473.658830
where:
bonds (distance) C4'-P energy: -88.827
bonds (distance) P-C4' energy: -76.699
flat angles C4'-P-C4' energy: -101.213
flat angles P-C4'-P energy: -64.693
tors. eta vs tors. theta energy: -142.228
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: 4, replica: 9
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -1513.026304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.026304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.675264 (E_RNA)
where:
Base-Base interactions energy: -1030.411
where: short stacking energy: -421.632
Base-Backbone interact. energy: -1.674
local terms energy: -481.590306
where:
bonds (distance) C4'-P energy: -83.599
bonds (distance) P-C4' energy: -86.674
flat angles C4'-P-C4' energy: -105.567
flat angles P-C4'-P energy: -71.619
tors. eta vs tors. theta energy: -134.132
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: 7
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -1348.107685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.107685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.950613 (E_RNA)
where:
Base-Base interactions energy: -895.859
where: short stacking energy: -374.391
Base-Backbone interact. energy: -1.853
local terms energy: -452.238093
where:
bonds (distance) C4'-P energy: -84.862
bonds (distance) P-C4' energy: -94.719
flat angles C4'-P-C4' energy: -101.395
flat angles P-C4'-P energy: -54.441
tors. eta vs tors. theta energy: -116.821
Dist. restrs. and SS energy: 1.843 (S_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: -1333.748084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.748084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.265803 (E_RNA)
where:
Base-Base interactions energy: -904.767
where: short stacking energy: -365.799
Base-Backbone interact. energy: -3.875
local terms energy: -426.624679
where:
bonds (distance) C4'-P energy: -76.308
bonds (distance) P-C4' energy: -90.159
flat angles C4'-P-C4' energy: -96.605
flat angles P-C4'-P energy: -64.612
tors. eta vs tors. theta energy: -98.940
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: 7, replica: 5
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -1207.398253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.398253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.232797 (E_RNA)
where:
Base-Base interactions energy: -801.722
where: short stacking energy: -342.096
Base-Backbone interact. energy: 0.765
local terms energy: -408.275773
where:
bonds (distance) C4'-P energy: -84.384
bonds (distance) P-C4' energy: -83.757
flat angles C4'-P-C4' energy: -83.993
flat angles P-C4'-P energy: -63.772
tors. eta vs tors. theta energy: -92.369
Dist. restrs. and SS energy: 1.835 (S_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: 478
Temperature: 1.250000
Total energy: -1189.453508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.453508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.643901 (E_RNA)
where:
Base-Base interactions energy: -799.585
where: short stacking energy: -336.075
Base-Backbone interact. energy: -0.524
local terms energy: -390.535685
where:
bonds (distance) C4'-P energy: -70.402
bonds (distance) P-C4' energy: -77.765
flat angles C4'-P-C4' energy: -89.913
flat angles P-C4'-P energy: -55.116
tors. eta vs tors. theta energy: -97.339
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: 9, replica: 4
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -1044.136508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.136508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.179993 (E_RNA)
where:
Base-Base interactions energy: -685.300
where: short stacking energy: -305.597
Base-Backbone interact. energy: -0.220
local terms energy: -359.659987
where:
bonds (distance) C4'-P energy: -77.632
bonds (distance) P-C4' energy: -69.410
flat angles C4'-P-C4' energy: -82.055
flat angles P-C4'-P energy: -52.702
tors. eta vs tors. theta energy: -77.861
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: 10, replica: 6
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -981.708825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.708825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.289767 (E_RNA)
where:
Base-Base interactions energy: -651.106
where: short stacking energy: -268.193
Base-Backbone interact. energy: 3.402
local terms energy: -336.585427
where:
bonds (distance) C4'-P energy: -72.354
bonds (distance) P-C4' energy: -70.642
flat angles C4'-P-C4' energy: -80.588
flat angles P-C4'-P energy: -60.475
tors. eta vs tors. theta energy: -52.527
Dist. restrs. and SS energy: 2.581 (S_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: 479
Temperature: 0.900000
Total energy: -1800.476458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1800.476458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1801.161963 (E_RNA)
where:
Base-Base interactions energy: -1239.295
where: short stacking energy: -539.540
Base-Backbone interact. energy: -0.210
local terms energy: -561.656642
where:
bonds (distance) C4'-P energy: -95.283
bonds (distance) P-C4' energy: -87.893
flat angles C4'-P-C4' energy: -123.829
flat angles P-C4'-P energy: -83.387
tors. eta vs tors. theta energy: -171.264
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: 2
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1638.936054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.936054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.137192 (E_RNA)
where:
Base-Base interactions energy: -1122.479
where: short stacking energy: -483.413
Base-Backbone interact. energy: -0.537
local terms energy: -517.120936
where:
bonds (distance) C4'-P energy: -87.471
bonds (distance) P-C4' energy: -93.218
flat angles C4'-P-C4' energy: -118.347
flat angles P-C4'-P energy: -70.587
tors. eta vs tors. theta energy: -147.498
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: 3, replica: 8
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1623.812749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.812749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.899023 (E_RNA)
where:
Base-Base interactions energy: -1099.974
where: short stacking energy: -481.952
Base-Backbone interact. energy: 0.455
local terms energy: -526.380264
where:
bonds (distance) C4'-P energy: -95.432
bonds (distance) P-C4' energy: -93.262
flat angles C4'-P-C4' energy: -109.040
flat angles P-C4'-P energy: -71.384
tors. eta vs tors. theta energy: -157.261
Dist. restrs. and SS energy: 2.086 (S_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: 479
Temperature: 1.050000
Total energy: -1495.932970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.932970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.398690 (E_RNA)
where:
Base-Base interactions energy: -1021.948
where: short stacking energy: -446.387
Base-Backbone interact. energy: -2.683
local terms energy: -472.768020
where:
bonds (distance) C4'-P energy: -89.705
bonds (distance) P-C4' energy: -92.059
flat angles C4'-P-C4' energy: -92.842
flat angles P-C4'-P energy: -67.435
tors. eta vs tors. theta energy: -130.728
Dist. restrs. and SS energy: 1.466 (S_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: 479
Temperature: 1.100000
Total energy: -1356.597653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.597653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.753853 (E_RNA)
where:
Base-Base interactions energy: -914.315
where: short stacking energy: -375.054
Base-Backbone interact. energy: -1.992
local terms energy: -441.447083
where:
bonds (distance) C4'-P energy: -98.196
bonds (distance) P-C4' energy: -87.290
flat angles C4'-P-C4' energy: -87.987
flat angles P-C4'-P energy: -51.291
tors. eta vs tors. theta energy: -116.683
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: 6, replica: 10
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -1294.150024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.150024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.444167 (E_RNA)
where:
Base-Base interactions energy: -887.033
where: short stacking energy: -383.082
Base-Backbone interact. energy: 1.660
local terms energy: -411.071737
where:
bonds (distance) C4'-P energy: -94.793
bonds (distance) P-C4' energy: -84.229
flat angles C4'-P-C4' energy: -90.197
flat angles P-C4'-P energy: -54.280
tors. eta vs tors. theta energy: -87.573
Dist. restrs. and SS energy: 2.294 (S_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: 479
Temperature: 1.200000
Total energy: -1219.749955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.749955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.471275 (E_RNA)
where:
Base-Base interactions energy: -799.849
where: short stacking energy: -345.248
Base-Backbone interact. energy: -2.714
local terms energy: -418.908151
where:
bonds (distance) C4'-P energy: -86.342
bonds (distance) P-C4' energy: -85.684
flat angles C4'-P-C4' energy: -93.511
flat angles P-C4'-P energy: -50.993
tors. eta vs tors. theta energy: -102.377
Dist. restrs. and SS energy: 1.721 (S_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: 479
Temperature: 1.250000
Total energy: -1157.332596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.332596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.618347 (E_RNA)
where:
Base-Base interactions energy: -791.736
where: short stacking energy: -338.340
Base-Backbone interact. energy: 1.242
local terms energy: -369.123963
where:
bonds (distance) C4'-P energy: -73.971
bonds (distance) P-C4' energy: -82.973
flat angles C4'-P-C4' energy: -76.801
flat angles P-C4'-P energy: -48.604
tors. eta vs tors. theta energy: -86.775
Dist. restrs. and SS energy: 2.286 (S_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: 479
Temperature: 1.300000
Total energy: -1041.032788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.032788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.099147 (E_RNA)
where:
Base-Base interactions energy: -677.076
where: short stacking energy: -287.254
Base-Backbone interact. energy: 0.144
local terms energy: -365.167830
where:
bonds (distance) C4'-P energy: -83.303
bonds (distance) P-C4' energy: -90.644
flat angles C4'-P-C4' energy: -70.919
flat angles P-C4'-P energy: -50.689
tors. eta vs tors. theta energy: -69.613
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: 10, replica: 6
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -1012.614183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.614183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.246937 (E_RNA)
where:
Base-Base interactions energy: -667.670
where: short stacking energy: -296.593
Base-Backbone interact. energy: -0.870
local terms energy: -345.706856
where:
bonds (distance) C4'-P energy: -70.802
bonds (distance) P-C4' energy: -70.303
flat angles C4'-P-C4' energy: -69.250
flat angles P-C4'-P energy: -57.028
tors. eta vs tors. theta energy: -78.324
Dist. restrs. and SS energy: 1.633 (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: 3
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1775.071194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.071194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1775.836914 (E_RNA)
where:
Base-Base interactions energy: -1226.469
where: short stacking energy: -544.469
Base-Backbone interact. energy: -1.315
local terms energy: -548.053184
where:
bonds (distance) C4'-P energy: -97.091
bonds (distance) P-C4' energy: -88.138
flat angles C4'-P-C4' energy: -112.858
flat angles P-C4'-P energy: -78.683
tors. eta vs tors. theta energy: -171.283
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: 2, replica: 2
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1632.314548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.314548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.944116 (E_RNA)
where:
Base-Base interactions energy: -1117.810
where: short stacking energy: -475.231
Base-Backbone interact. energy: -1.596
local terms energy: -514.538206
where:
bonds (distance) C4'-P energy: -94.463
bonds (distance) P-C4' energy: -91.292
flat angles C4'-P-C4' energy: -111.890
flat angles P-C4'-P energy: -68.358
tors. eta vs tors. theta energy: -148.535
Dist. restrs. and SS energy: 1.630 (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: 8
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1601.289047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.289047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.783371 (E_RNA)
where:
Base-Base interactions energy: -1097.856
where: short stacking energy: -480.316
Base-Backbone interact. energy: -0.951
local terms energy: -502.976694
where:
bonds (distance) C4'-P energy: -86.190
bonds (distance) P-C4' energy: -92.732
flat angles C4'-P-C4' energy: -102.252
flat angles P-C4'-P energy: -76.212
tors. eta vs tors. theta energy: -145.590
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: 4, replica: 9
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -1518.610098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.610098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.845012 (E_RNA)
where:
Base-Base interactions energy: -1028.943
where: short stacking energy: -422.873
Base-Backbone interact. energy: 0.027
local terms energy: -490.929353
where:
bonds (distance) C4'-P energy: -96.930
bonds (distance) P-C4' energy: -92.276
flat angles C4'-P-C4' energy: -99.581
flat angles P-C4'-P energy: -69.080
tors. eta vs tors. theta energy: -133.062
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: 5, replica: 7
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -1354.798290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.798290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.639357 (E_RNA)
where:
Base-Base interactions energy: -891.349
where: short stacking energy: -382.764
Base-Backbone interact. energy: -3.440
local terms energy: -460.849818
where:
bonds (distance) C4'-P energy: -83.434
bonds (distance) P-C4' energy: -95.343
flat angles C4'-P-C4' energy: -93.599
flat angles P-C4'-P energy: -71.262
tors. eta vs tors. theta energy: -117.213
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: 6, replica: 10
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -1325.680915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.680915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.768485 (E_RNA)
where:
Base-Base interactions energy: -892.130
where: short stacking energy: -365.926
Base-Backbone interact. energy: -1.211
local terms energy: -433.427875
where:
bonds (distance) C4'-P energy: -87.849
bonds (distance) P-C4' energy: -86.306
flat angles C4'-P-C4' energy: -83.275
flat angles P-C4'-P energy: -69.241
tors. eta vs tors. theta energy: -106.757
Dist. restrs. and SS energy: 1.088 (S_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: 480
Temperature: 1.200000
Total energy: -1227.062675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.062675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.836534 (E_RNA)
where:
Base-Base interactions energy: -792.593
where: short stacking energy: -340.889
Base-Backbone interact. energy: -1.264
local terms energy: -434.979755
where:
bonds (distance) C4'-P energy: -89.631
bonds (distance) P-C4' energy: -91.366
flat angles C4'-P-C4' energy: -93.545
flat angles P-C4'-P energy: -61.042
tors. eta vs tors. theta energy: -99.395
Dist. restrs. and SS energy: 1.774 (S_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: 480
Temperature: 1.250000
Total energy: -1190.823414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.823414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.500122 (E_RNA)
where:
Base-Base interactions energy: -762.213
where: short stacking energy: -338.422
Base-Backbone interact. energy: -0.538
local terms energy: -429.749319
where:
bonds (distance) C4'-P energy: -83.738
bonds (distance) P-C4' energy: -89.150
flat angles C4'-P-C4' energy: -88.567
flat angles P-C4'-P energy: -78.942
tors. eta vs tors. theta energy: -89.352
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: 9, replica: 4
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -1043.830409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.830409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.983051 (E_RNA)
where:
Base-Base interactions energy: -681.196
where: short stacking energy: -293.957
Base-Backbone interact. energy: -0.815
local terms energy: -362.971801
where:
bonds (distance) C4'-P energy: -68.704
bonds (distance) P-C4' energy: -74.982
flat angles C4'-P-C4' energy: -93.302
flat angles P-C4'-P energy: -57.906
tors. eta vs tors. theta energy: -68.077
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: 10, replica: 6
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -1012.882533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.882533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.626562 (E_RNA)
where:
Base-Base interactions energy: -677.136
where: short stacking energy: -267.880
Base-Backbone interact. energy: -0.258
local terms energy: -337.232617
where:
bonds (distance) C4'-P energy: -73.642
bonds (distance) P-C4' energy: -74.167
flat angles C4'-P-C4' energy: -75.450
flat angles P-C4'-P energy: -54.617
tors. eta vs tors. theta energy: -59.357
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: 1, replica: 3
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1806.535546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1806.535546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1807.135249 (E_RNA)
where:
Base-Base interactions energy: -1233.520
where: short stacking energy: -546.049
Base-Backbone interact. energy: 2.157
local terms energy: -575.772142
where:
bonds (distance) C4'-P energy: -103.180
bonds (distance) P-C4' energy: -101.885
flat angles C4'-P-C4' energy: -117.676
flat angles P-C4'-P energy: -84.084
tors. eta vs tors. theta energy: -168.947
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: 2, replica: 2
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1657.659969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.659969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.406167 (E_RNA)
where:
Base-Base interactions energy: -1115.062
where: short stacking energy: -485.359
Base-Backbone interact. energy: -0.905
local terms energy: -542.440032
where:
bonds (distance) C4'-P energy: -89.594
bonds (distance) P-C4' energy: -100.334
flat angles C4'-P-C4' energy: -115.950
flat angles P-C4'-P energy: -76.313
tors. eta vs tors. theta energy: -160.249
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: 8
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1586.278997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.278997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.404976 (E_RNA)
where:
Base-Base interactions energy: -1086.883
where: short stacking energy: -473.541
Base-Backbone interact. energy: -1.873
local terms energy: -499.648340
where:
bonds (distance) C4'-P energy: -87.078
bonds (distance) P-C4' energy: -89.564
flat angles C4'-P-C4' energy: -110.226
flat angles P-C4'-P energy: -73.715
tors. eta vs tors. theta energy: -139.066
Dist. restrs. and SS energy: 2.126 (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: 9
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1555.012828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.012828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.722389 (E_RNA)
where:
Base-Base interactions energy: -1071.971
where: short stacking energy: -449.939
Base-Backbone interact. energy: 1.805
local terms energy: -486.556012
where:
bonds (distance) C4'-P energy: -94.342
bonds (distance) P-C4' energy: -89.122
flat angles C4'-P-C4' energy: -104.779
flat angles P-C4'-P energy: -62.263
tors. eta vs tors. theta energy: -136.049
Dist. restrs. and SS energy: 1.710 (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: 7
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -1368.949050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.949050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.188864 (E_RNA)
where:
Base-Base interactions energy: -910.585
where: short stacking energy: -425.766
Base-Backbone interact. energy: -2.934
local terms energy: -456.669595
where:
bonds (distance) C4'-P energy: -95.493
bonds (distance) P-C4' energy: -88.429
flat angles C4'-P-C4' energy: -94.755
flat angles P-C4'-P energy: -66.017
tors. eta vs tors. theta energy: -111.976
Dist. restrs. and SS energy: 1.240 (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: 10
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -1328.621966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.621966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.524985 (E_RNA)
where:
Base-Base interactions energy: -910.545
where: short stacking energy: -398.579
Base-Backbone interact. energy: -0.654
local terms energy: -420.325616
where:
bonds (distance) C4'-P energy: -72.178
bonds (distance) P-C4' energy: -88.210
flat angles C4'-P-C4' energy: -97.781
flat angles P-C4'-P energy: -59.791
tors. eta vs tors. theta energy: -102.365
Dist. restrs. and SS energy: 2.903 (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: 1
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -1230.439727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.439727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.445273 (E_RNA)
where:
Base-Base interactions energy: -823.186
where: short stacking energy: -360.161
Base-Backbone interact. energy: 1.565
local terms energy: -409.824455
where:
bonds (distance) C4'-P energy: -73.503
bonds (distance) P-C4' energy: -85.472
flat angles C4'-P-C4' energy: -104.825
flat angles P-C4'-P energy: -58.166
tors. eta vs tors. theta energy: -87.858
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: 8, replica: 5
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -1211.668332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.668332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.364707 (E_RNA)
where:
Base-Base interactions energy: -809.472
where: short stacking energy: -349.955
Base-Backbone interact. energy: -1.935
local terms energy: -400.957673
where:
bonds (distance) C4'-P energy: -67.603
bonds (distance) P-C4' energy: -89.034
flat angles C4'-P-C4' energy: -93.422
flat angles P-C4'-P energy: -51.725
tors. eta vs tors. theta energy: -99.174
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: 9, replica: 4
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -1097.033108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.033108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.689740 (E_RNA)
where:
Base-Base interactions energy: -701.437
where: short stacking energy: -296.094
Base-Backbone interact. energy: -0.178
local terms energy: -397.075183
where:
bonds (distance) C4'-P energy: -73.314
bonds (distance) P-C4' energy: -83.925
flat angles C4'-P-C4' energy: -95.886
flat angles P-C4'-P energy: -63.160
tors. eta vs tors. theta energy: -80.790
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: 10, replica: 6
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -1034.454190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.454190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.267107 (E_RNA)
where:
Base-Base interactions energy: -697.866
where: short stacking energy: -303.489
Base-Backbone interact. energy: 1.114
local terms energy: -339.515216
where:
bonds (distance) C4'-P energy: -70.516
bonds (distance) P-C4' energy: -81.132
flat angles C4'-P-C4' energy: -74.011
flat angles P-C4'-P energy: -37.440
tors. eta vs tors. theta energy: -76.416
Dist. restrs. and SS energy: 1.813 (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: 3
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1797.896096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1797.896096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1798.940761 (E_RNA)
where:
Base-Base interactions energy: -1239.133
where: short stacking energy: -547.450
Base-Backbone interact. energy: -0.401
local terms energy: -559.406946
where:
bonds (distance) C4'-P energy: -100.768
bonds (distance) P-C4' energy: -92.803
flat angles C4'-P-C4' energy: -112.339
flat angles P-C4'-P energy: -84.934
tors. eta vs tors. theta energy: -168.563
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: 2, replica: 2
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1695.280517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.280517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.389323 (E_RNA)
where:
Base-Base interactions energy: -1187.205
where: short stacking energy: -523.189
Base-Backbone interact. energy: 0.883
local terms energy: -510.066603
where:
bonds (distance) C4'-P energy: -77.402
bonds (distance) P-C4' energy: -90.579
flat angles C4'-P-C4' energy: -112.774
flat angles P-C4'-P energy: -73.911
tors. eta vs tors. theta energy: -155.401
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: 3, replica: 8
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -1615.667950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.667950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.937212 (E_RNA)
where:
Base-Base interactions energy: -1091.479
where: short stacking energy: -477.580
Base-Backbone interact. energy: 1.003
local terms energy: -526.460918
where:
bonds (distance) C4'-P energy: -103.041
bonds (distance) P-C4' energy: -93.853
flat angles C4'-P-C4' energy: -109.770
flat angles P-C4'-P energy: -71.825
tors. eta vs tors. theta energy: -147.971
Dist. restrs. and SS energy: 1.269 (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: 9
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1572.266886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.266886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.322477 (E_RNA)
where:
Base-Base interactions energy: -1071.389
where: short stacking energy: -464.231
Base-Backbone interact. energy: -1.764
local terms energy: -501.169675
where:
bonds (distance) C4'-P energy: -91.403
bonds (distance) P-C4' energy: -101.979
flat angles C4'-P-C4' energy: -107.135
flat angles P-C4'-P energy: -63.622
tors. eta vs tors. theta energy: -137.031
Dist. restrs. and SS energy: 2.056 (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: 482
Temperature: 1.100000
Total energy: -1386.561413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.561413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.081001 (E_RNA)
where:
Base-Base interactions energy: -914.177
where: short stacking energy: -380.009
Base-Backbone interact. energy: -2.012
local terms energy: -471.891985
where:
bonds (distance) C4'-P energy: -101.315
bonds (distance) P-C4' energy: -96.256
flat angles C4'-P-C4' energy: -95.943
flat angles P-C4'-P energy: -69.396
tors. eta vs tors. theta energy: -108.983
Dist. restrs. and SS energy: 1.520 (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: 7
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -1309.388931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.388931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.589494 (E_RNA)
where:
Base-Base interactions energy: -879.426
where: short stacking energy: -380.630
Base-Backbone interact. energy: -2.940
local terms energy: -429.223900
where:
bonds (distance) C4'-P energy: -79.443
bonds (distance) P-C4' energy: -91.872
flat angles C4'-P-C4' energy: -89.180
flat angles P-C4'-P energy: -68.080
tors. eta vs tors. theta energy: -100.648
Dist. restrs. and SS energy: 2.201 (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: 1
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -1190.151732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.151732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.044315 (E_RNA)
where:
Base-Base interactions energy: -790.555
where: short stacking energy: -339.373
Base-Backbone interact. energy: -1.200
local terms energy: -399.289677
where:
bonds (distance) C4'-P energy: -63.257
bonds (distance) P-C4' energy: -85.018
flat angles C4'-P-C4' energy: -88.856
flat angles P-C4'-P energy: -76.332
tors. eta vs tors. theta energy: -85.826
Dist. restrs. and SS energy: 0.893 (S_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: 482
Temperature: 1.250000
Total energy: -1166.720869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.720869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.574314 (E_RNA)
where:
Base-Base interactions energy: -786.513
where: short stacking energy: -337.478
Base-Backbone interact. energy: -1.566
local terms energy: -379.495406
where:
bonds (distance) C4'-P energy: -76.684
bonds (distance) P-C4' energy: -77.138
flat angles C4'-P-C4' energy: -79.810
flat angles P-C4'-P energy: -58.301
tors. eta vs tors. theta energy: -87.562
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: 9, replica: 6
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -1084.105291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.105291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.482392 (E_RNA)
where:
Base-Base interactions energy: -721.964
where: short stacking energy: -298.903
Base-Backbone interact. energy: -0.428
local terms energy: -363.090640
where:
bonds (distance) C4'-P energy: -64.745
bonds (distance) P-C4' energy: -75.241
flat angles C4'-P-C4' energy: -81.713
flat angles P-C4'-P energy: -61.870
tors. eta vs tors. theta energy: -79.522
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: 10, replica: 4
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -1059.949871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.949871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.638290 (E_RNA)
where:
Base-Base interactions energy: -710.045
where: short stacking energy: -307.430
Base-Backbone interact. energy: -0.927
local terms energy: -352.666783
where:
bonds (distance) C4'-P energy: -76.877
bonds (distance) P-C4' energy: -79.891
flat angles C4'-P-C4' energy: -68.698
flat angles P-C4'-P energy: -51.330
tors. eta vs tors. theta energy: -75.871
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: 1, replica: 3
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1756.804976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.804976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.688333 (E_RNA)
where:
Base-Base interactions energy: -1192.352
where: short stacking energy: -528.367
Base-Backbone interact. energy: -1.156
local terms energy: -564.179474
where:
bonds (distance) C4'-P energy: -94.135
bonds (distance) P-C4' energy: -108.301
flat angles C4'-P-C4' energy: -113.413
flat angles P-C4'-P energy: -80.260
tors. eta vs tors. theta energy: -168.071
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: 2, replica: 2
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1705.148850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.148850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.485546 (E_RNA)
where:
Base-Base interactions energy: -1163.397
where: short stacking energy: -506.213
Base-Backbone interact. energy: -1.184
local terms energy: -541.904679
where:
bonds (distance) C4'-P energy: -97.020
bonds (distance) P-C4' energy: -94.950
flat angles C4'-P-C4' energy: -107.914
flat angles P-C4'-P energy: -76.097
tors. eta vs tors. theta energy: -165.923
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: 3, replica: 8
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1608.515880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.515880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.299890 (E_RNA)
where:
Base-Base interactions energy: -1091.261
where: short stacking energy: -468.014
Base-Backbone interact. energy: 0.407
local terms energy: -519.446270
where:
bonds (distance) C4'-P energy: -86.702
bonds (distance) P-C4' energy: -96.628
flat angles C4'-P-C4' energy: -108.371
flat angles P-C4'-P energy: -79.316
tors. eta vs tors. theta energy: -148.430
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: 4, replica: 9
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -1570.465670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.465670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.520091 (E_RNA)
where:
Base-Base interactions energy: -1064.542
where: short stacking energy: -470.043
Base-Backbone interact. energy: -0.302
local terms energy: -506.676116
where:
bonds (distance) C4'-P energy: -102.281
bonds (distance) P-C4' energy: -92.022
flat angles C4'-P-C4' energy: -98.868
flat angles P-C4'-P energy: -71.790
tors. eta vs tors. theta energy: -141.715
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: 5, replica: 10
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1388.711068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.711068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.264410 (E_RNA)
where:
Base-Base interactions energy: -923.266
where: short stacking energy: -403.536
Base-Backbone interact. energy: -0.586
local terms energy: -465.412558
where:
bonds (distance) C4'-P energy: -80.554
bonds (distance) P-C4' energy: -102.786
flat angles C4'-P-C4' energy: -104.982
flat angles P-C4'-P energy: -59.823
tors. eta vs tors. theta energy: -117.267
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: 7
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -1306.862710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.862710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.940631 (E_RNA)
where:
Base-Base interactions energy: -863.718
where: short stacking energy: -381.370
Base-Backbone interact. energy: -2.488
local terms energy: -442.734211
where:
bonds (distance) C4'-P energy: -83.932
bonds (distance) P-C4' energy: -85.909
flat angles C4'-P-C4' energy: -97.214
flat angles P-C4'-P energy: -61.732
tors. eta vs tors. theta energy: -113.947
Dist. restrs. and SS energy: 2.078 (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: 1
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -1206.292416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.292416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.761457 (E_RNA)
where:
Base-Base interactions energy: -819.348
where: short stacking energy: -360.317
Base-Backbone interact. energy: -3.124
local terms energy: -385.289252
where:
bonds (distance) C4'-P energy: -68.499
bonds (distance) P-C4' energy: -80.874
flat angles C4'-P-C4' energy: -87.687
flat angles P-C4'-P energy: -52.201
tors. eta vs tors. theta energy: -96.027
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: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -1104.602738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.602738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.507350 (E_RNA)
where:
Base-Base interactions energy: -726.037
where: short stacking energy: -335.232
Base-Backbone interact. energy: -0.399
local terms energy: -380.070722
where:
bonds (distance) C4'-P energy: -77.967
bonds (distance) P-C4' energy: -82.099
flat angles C4'-P-C4' energy: -92.207
flat angles P-C4'-P energy: -52.299
tors. eta vs tors. theta energy: -75.499
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: 9, replica: 5
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -1185.727724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.727724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.990917 (E_RNA)
where:
Base-Base interactions energy: -800.006
where: short stacking energy: -360.318
Base-Backbone interact. energy: 0.752
local terms energy: -388.736589
where:
bonds (distance) C4'-P energy: -64.803
bonds (distance) P-C4' energy: -75.317
flat angles C4'-P-C4' energy: -89.543
flat angles P-C4'-P energy: -58.533
tors. eta vs tors. theta energy: -100.540
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: 4
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -1041.961882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.961882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.858956 (E_RNA)
where:
Base-Base interactions energy: -670.031
where: short stacking energy: -281.804
Base-Backbone interact. energy: 2.676
local terms energy: -376.504684
where:
bonds (distance) C4'-P energy: -76.942
bonds (distance) P-C4' energy: -73.808
flat angles C4'-P-C4' energy: -87.716
flat angles P-C4'-P energy: -57.733
tors. eta vs tors. theta energy: -80.306
Dist. restrs. and SS energy: 1.897 (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: 3
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1771.048533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.048533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.440555 (E_RNA)
where:
Base-Base interactions energy: -1224.930
where: short stacking energy: -520.498
Base-Backbone interact. energy: -1.121
local terms energy: -546.389009
where:
bonds (distance) C4'-P energy: -89.317
bonds (distance) P-C4' energy: -100.595
flat angles C4'-P-C4' energy: -113.806
flat angles P-C4'-P energy: -84.215
tors. eta vs tors. theta energy: -158.456
Dist. restrs. and SS energy: 1.392 (S_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: 484
Temperature: 0.950000
Total energy: -1722.747218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1722.747218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1724.189498 (E_RNA)
where:
Base-Base interactions energy: -1190.925
where: short stacking energy: -513.837
Base-Backbone interact. energy: 3.031
local terms energy: -536.295496
where:
bonds (distance) C4'-P energy: -86.184
bonds (distance) P-C4' energy: -89.604
flat angles C4'-P-C4' energy: -113.752
flat angles P-C4'-P energy: -80.344
tors. eta vs tors. theta energy: -166.412
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: 3, replica: 8
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1600.802837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.802837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.258829 (E_RNA)
where:
Base-Base interactions energy: -1101.004
where: short stacking energy: -467.865
Base-Backbone interact. energy: -2.731
local terms energy: -499.523757
where:
bonds (distance) C4'-P energy: -98.067
bonds (distance) P-C4' energy: -90.306
flat angles C4'-P-C4' energy: -106.029
flat angles P-C4'-P energy: -68.442
tors. eta vs tors. theta energy: -136.679
Dist. restrs. and SS energy: 2.456 (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: 9
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -1576.979946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.979946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.228148 (E_RNA)
where:
Base-Base interactions energy: -1077.490
where: short stacking energy: -471.952
Base-Backbone interact. energy: -1.885
local terms energy: -498.852503
where:
bonds (distance) C4'-P energy: -93.185
bonds (distance) P-C4' energy: -87.066
flat angles C4'-P-C4' energy: -103.829
flat angles P-C4'-P energy: -64.247
tors. eta vs tors. theta energy: -150.526
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: 5, replica: 10
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1364.036276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.036276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.134982 (E_RNA)
where:
Base-Base interactions energy: -923.705
where: short stacking energy: -392.673
Base-Backbone interact. energy: 1.146
local terms energy: -442.575698
where:
bonds (distance) C4'-P energy: -85.957
bonds (distance) P-C4' energy: -99.461
flat angles C4'-P-C4' energy: -104.734
flat angles P-C4'-P energy: -55.364
tors. eta vs tors. theta energy: -97.060
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: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -1301.384727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.384727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.112298 (E_RNA)
where:
Base-Base interactions energy: -872.127
where: short stacking energy: -371.992
Base-Backbone interact. energy: -1.648
local terms energy: -429.337386
where:
bonds (distance) C4'-P energy: -93.786
bonds (distance) P-C4' energy: -77.481
flat angles C4'-P-C4' energy: -94.572
flat angles P-C4'-P energy: -57.377
tors. eta vs tors. theta energy: -106.122
Dist. restrs. and SS energy: 1.728 (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: 1
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -1178.548398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.548398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.721015 (E_RNA)
where:
Base-Base interactions energy: -772.981
where: short stacking energy: -330.002
Base-Backbone interact. energy: -2.763
local terms energy: -403.977581
where:
bonds (distance) C4'-P energy: -81.767
bonds (distance) P-C4' energy: -74.451
flat angles C4'-P-C4' energy: -87.551
flat angles P-C4'-P energy: -64.813
tors. eta vs tors. theta energy: -95.395
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: 8, replica: 6
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -1113.721554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.721554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.536042 (E_RNA)
where:
Base-Base interactions energy: -728.615
where: short stacking energy: -309.569
Base-Backbone interact. energy: 0.244
local terms energy: -386.165082
where:
bonds (distance) C4'-P energy: -84.774
bonds (distance) P-C4' energy: -87.665
flat angles C4'-P-C4' energy: -81.780
flat angles P-C4'-P energy: -54.432
tors. eta vs tors. theta energy: -77.513
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -1149.206306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.206306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.497404 (E_RNA)
where:
Base-Base interactions energy: -765.499
where: short stacking energy: -306.756
Base-Backbone interact. energy: 1.589
local terms energy: -387.586565
where:
bonds (distance) C4'-P energy: -82.607
bonds (distance) P-C4' energy: -81.086
flat angles C4'-P-C4' energy: -82.396
flat angles P-C4'-P energy: -57.533
tors. eta vs tors. theta energy: -83.965
Dist. restrs. and SS energy: 2.291 (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: 4
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -1068.987166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.987166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.756635 (E_RNA)
where:
Base-Base interactions energy: -693.303
where: short stacking energy: -300.258
Base-Backbone interact. energy: -0.671
local terms energy: -375.782639
where:
bonds (distance) C4'-P energy: -63.938
bonds (distance) P-C4' energy: -83.167
flat angles C4'-P-C4' energy: -93.915
flat angles P-C4'-P energy: -51.508
tors. eta vs tors. theta energy: -83.253
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: 1, replica: 3
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1784.478850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1784.478850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1786.196479 (E_RNA)
where:
Base-Base interactions energy: -1228.537
where: short stacking energy: -525.630
Base-Backbone interact. energy: -1.542
local terms energy: -556.117400
where:
bonds (distance) C4'-P energy: -103.583
bonds (distance) P-C4' energy: -93.322
flat angles C4'-P-C4' energy: -114.566
flat angles P-C4'-P energy: -79.334
tors. eta vs tors. theta energy: -165.312
Dist. restrs. and SS energy: 1.718 (S_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: 485
Temperature: 0.950000
Total energy: -1702.806735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.806735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.803578 (E_RNA)
where:
Base-Base interactions energy: -1149.561
where: short stacking energy: -502.440
Base-Backbone interact. energy: -0.006
local terms energy: -554.237317
where:
bonds (distance) C4'-P energy: -100.573
bonds (distance) P-C4' energy: -98.196
flat angles C4'-P-C4' energy: -118.257
flat angles P-C4'-P energy: -80.414
tors. eta vs tors. theta energy: -156.797
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: 8
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1573.224040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.224040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.305039 (E_RNA)
where:
Base-Base interactions energy: -1070.799
where: short stacking energy: -458.274
Base-Backbone interact. energy: -0.835
local terms energy: -502.670792
where:
bonds (distance) C4'-P energy: -89.112
bonds (distance) P-C4' energy: -95.667
flat angles C4'-P-C4' energy: -101.911
flat angles P-C4'-P energy: -70.661
tors. eta vs tors. theta energy: -145.319
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: 4, replica: 9
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1572.106847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.106847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.022009 (E_RNA)
where:
Base-Base interactions energy: -1074.417
where: short stacking energy: -447.570
Base-Backbone interact. energy: -1.534
local terms energy: -497.071833
where:
bonds (distance) C4'-P energy: -85.928
bonds (distance) P-C4' energy: -96.713
flat angles C4'-P-C4' energy: -99.689
flat angles P-C4'-P energy: -74.375
tors. eta vs tors. theta energy: -140.367
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: 5, replica: 10
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1391.764008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.764008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.686339 (E_RNA)
where:
Base-Base interactions energy: -901.468
where: short stacking energy: -370.685
Base-Backbone interact. energy: -5.014
local terms energy: -486.203897
where:
bonds (distance) C4'-P energy: -95.314
bonds (distance) P-C4' energy: -96.465
flat angles C4'-P-C4' energy: -110.344
flat angles P-C4'-P energy: -64.366
tors. eta vs tors. theta energy: -119.715
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: 6, replica: 7
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -1294.055189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.055189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.779950 (E_RNA)
where:
Base-Base interactions energy: -852.770
where: short stacking energy: -374.516
Base-Backbone interact. energy: -0.286
local terms energy: -442.723612
where:
bonds (distance) C4'-P energy: -88.389
bonds (distance) P-C4' energy: -101.618
flat angles C4'-P-C4' energy: -97.007
flat angles P-C4'-P energy: -54.748
tors. eta vs tors. theta energy: -100.962
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: 7, replica: 1
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -1163.187646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.187646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.266781 (E_RNA)
where:
Base-Base interactions energy: -778.809
where: short stacking energy: -326.263
Base-Backbone interact. energy: 1.206
local terms energy: -386.664059
where:
bonds (distance) C4'-P energy: -77.545
bonds (distance) P-C4' energy: -78.649
flat angles C4'-P-C4' energy: -84.005
flat angles P-C4'-P energy: -57.241
tors. eta vs tors. theta energy: -89.223
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: 8, replica: 6
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -1140.890888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.890888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.854387 (E_RNA)
where:
Base-Base interactions energy: -746.261
where: short stacking energy: -335.529
Base-Backbone interact. energy: -1.610
local terms energy: -393.982863
where:
bonds (distance) C4'-P energy: -76.112
bonds (distance) P-C4' energy: -83.566
flat angles C4'-P-C4' energy: -87.699
flat angles P-C4'-P energy: -66.555
tors. eta vs tors. theta energy: -80.052
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: 9, replica: 5
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -1150.495047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.495047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.835820 (E_RNA)
where:
Base-Base interactions energy: -776.461
where: short stacking energy: -323.570
Base-Backbone interact. energy: -0.633
local terms energy: -374.741943
where:
bonds (distance) C4'-P energy: -81.839
bonds (distance) P-C4' energy: -80.301
flat angles C4'-P-C4' energy: -77.658
flat angles P-C4'-P energy: -47.299
tors. eta vs tors. theta energy: -87.644
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: 10, replica: 4
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -1072.758571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.758571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.302149 (E_RNA)
where:
Base-Base interactions energy: -718.026
where: short stacking energy: -302.233
Base-Backbone interact. energy: -0.638
local terms energy: -354.638201
where:
bonds (distance) C4'-P energy: -85.138
bonds (distance) P-C4' energy: -69.266
flat angles C4'-P-C4' energy: -72.495
flat angles P-C4'-P energy: -48.203
tors. eta vs tors. theta energy: -79.536
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: 1, replica: 3
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1801.365518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1801.365518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1802.649484 (E_RNA)
where:
Base-Base interactions energy: -1234.000
where: short stacking energy: -541.342
Base-Backbone interact. energy: -1.879
local terms energy: -566.770813
where:
bonds (distance) C4'-P energy: -97.502
bonds (distance) P-C4' energy: -97.332
flat angles C4'-P-C4' energy: -117.106
flat angles P-C4'-P energy: -80.903
tors. eta vs tors. theta energy: -173.928
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: 2, replica: 2
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1711.587557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.587557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.573297 (E_RNA)
where:
Base-Base interactions energy: -1194.181
where: short stacking energy: -504.176
Base-Backbone interact. energy: -1.938
local terms energy: -516.454184
where:
bonds (distance) C4'-P energy: -102.786
bonds (distance) P-C4' energy: -83.889
flat angles C4'-P-C4' energy: -98.819
flat angles P-C4'-P energy: -79.695
tors. eta vs tors. theta energy: -151.265
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: 3, replica: 9
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -1619.914428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.914428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.759230 (E_RNA)
where:
Base-Base interactions energy: -1116.454
where: short stacking energy: -475.599
Base-Backbone interact. energy: -1.164
local terms energy: -503.141514
where:
bonds (distance) C4'-P energy: -92.562
bonds (distance) P-C4' energy: -93.080
flat angles C4'-P-C4' energy: -104.664
flat angles P-C4'-P energy: -59.738
tors. eta vs tors. theta energy: -153.098
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: 4, replica: 8
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1547.597867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.597867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.769057 (E_RNA)
where:
Base-Base interactions energy: -1056.463
where: short stacking energy: -465.508
Base-Backbone interact. energy: -0.820
local terms energy: -492.486388
where:
bonds (distance) C4'-P energy: -87.966
bonds (distance) P-C4' energy: -92.198
flat angles C4'-P-C4' energy: -103.228
flat angles P-C4'-P energy: -59.006
tors. eta vs tors. theta energy: -150.089
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: 5, replica: 10
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -1385.977296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.977296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.133718 (E_RNA)
where:
Base-Base interactions energy: -925.688
where: short stacking energy: -395.370
Base-Backbone interact. energy: -4.085
local terms energy: -457.360885
where:
bonds (distance) C4'-P energy: -78.893
bonds (distance) P-C4' energy: -98.221
flat angles C4'-P-C4' energy: -106.036
flat angles P-C4'-P energy: -67.509
tors. eta vs tors. theta energy: -106.702
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: 6, replica: 7
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -1298.920802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.920802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.752964 (E_RNA)
where:
Base-Base interactions energy: -884.989
where: short stacking energy: -380.446
Base-Backbone interact. energy: -1.271
local terms energy: -414.492994
where:
bonds (distance) C4'-P energy: -82.306
bonds (distance) P-C4' energy: -79.317
flat angles C4'-P-C4' energy: -93.748
flat angles P-C4'-P energy: -53.091
tors. eta vs tors. theta energy: -106.031
Dist. restrs. and SS energy: 1.832 (S_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: 486
Temperature: 1.200000
Total energy: -1177.465984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.465984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.668215 (E_RNA)
where:
Base-Base interactions energy: -784.902
where: short stacking energy: -348.858
Base-Backbone interact. energy: 0.581
local terms energy: -395.346903
where:
bonds (distance) C4'-P energy: -83.241
bonds (distance) P-C4' energy: -82.284
flat angles C4'-P-C4' energy: -86.436
flat angles P-C4'-P energy: -52.018
tors. eta vs tors. theta energy: -91.369
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: 8, replica: 1
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -1122.452456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.452456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.956564 (E_RNA)
where:
Base-Base interactions energy: -732.394
where: short stacking energy: -328.256
Base-Backbone interact. energy: -2.933
local terms energy: -388.629933
where:
bonds (distance) C4'-P energy: -74.781
bonds (distance) P-C4' energy: -84.969
flat angles C4'-P-C4' energy: -82.731
flat angles P-C4'-P energy: -52.991
tors. eta vs tors. theta energy: -93.158
Dist. restrs. and SS energy: 1.504 (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: 5
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -1207.231032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.231032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.132944 (E_RNA)
where:
Base-Base interactions energy: -825.177
where: short stacking energy: -342.664
Base-Backbone interact. energy: -2.315
local terms energy: -380.641762
where:
bonds (distance) C4'-P energy: -57.763
bonds (distance) P-C4' energy: -80.278
flat angles C4'-P-C4' energy: -87.017
flat angles P-C4'-P energy: -58.224
tors. eta vs tors. theta energy: -97.359
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: 4
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -1050.539930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.539930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.283015 (E_RNA)
where:
Base-Base interactions energy: -695.051
where: short stacking energy: -301.588
Base-Backbone interact. energy: 1.233
local terms energy: -358.465761
where:
bonds (distance) C4'-P energy: -75.667
bonds (distance) P-C4' energy: -76.290
flat angles C4'-P-C4' energy: -77.956
flat angles P-C4'-P energy: -46.082
tors. eta vs tors. theta energy: -82.471
Dist. restrs. and SS energy: 1.743 (S_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: 487
Temperature: 0.900000
Total energy: -1791.005338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1791.005338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.349353 (E_RNA)
where:
Base-Base interactions energy: -1244.787
where: short stacking energy: -533.461
Base-Backbone interact. energy: -1.081
local terms energy: -546.480981
where:
bonds (distance) C4'-P energy: -83.030
bonds (distance) P-C4' energy: -99.054
flat angles C4'-P-C4' energy: -118.658
flat angles P-C4'-P energy: -75.182
tors. eta vs tors. theta energy: -170.557
Dist. restrs. and SS energy: 1.344 (S_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: 487
Temperature: 0.950000
Total energy: -1694.822504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.822504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.849830 (E_RNA)
where:
Base-Base interactions energy: -1176.130
where: short stacking energy: -507.431
Base-Backbone interact. energy: -0.255
local terms energy: -519.464705
where:
bonds (distance) C4'-P energy: -91.876
bonds (distance) P-C4' energy: -92.164
flat angles C4'-P-C4' energy: -108.746
flat angles P-C4'-P energy: -69.736
tors. eta vs tors. theta energy: -156.943
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: 9
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1599.406617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.406617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.706270 (E_RNA)
where:
Base-Base interactions energy: -1103.497
where: short stacking energy: -464.467
Base-Backbone interact. energy: 0.006
local terms energy: -496.215387
where:
bonds (distance) C4'-P energy: -85.605
bonds (distance) P-C4' energy: -86.375
flat angles C4'-P-C4' energy: -110.684
flat angles P-C4'-P energy: -76.765
tors. eta vs tors. theta energy: -136.787
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: 4, replica: 8
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -1520.305420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.305420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.119352 (E_RNA)
where:
Base-Base interactions energy: -1032.706
where: short stacking energy: -450.703
Base-Backbone interact. energy: -2.172
local terms energy: -486.240843
where:
bonds (distance) C4'-P energy: -93.676
bonds (distance) P-C4' energy: -84.605
flat angles C4'-P-C4' energy: -102.141
flat angles P-C4'-P energy: -64.545
tors. eta vs tors. theta energy: -141.274
Dist. restrs. and SS energy: 0.814 (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: 10
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -1351.879375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.879375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.148855 (E_RNA)
where:
Base-Base interactions energy: -929.506
where: short stacking energy: -395.435
Base-Backbone interact. energy: -3.730
local terms energy: -419.913367
where:
bonds (distance) C4'-P energy: -90.871
bonds (distance) P-C4' energy: -67.075
flat angles C4'-P-C4' energy: -89.799
flat angles P-C4'-P energy: -67.841
tors. eta vs tors. theta energy: -104.327
Dist. restrs. and SS energy: 1.269 (S_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: 487
Temperature: 1.150000
Total energy: -1319.077443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.077443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.068032 (E_RNA)
where:
Base-Base interactions energy: -895.484
where: short stacking energy: -398.108
Base-Backbone interact. energy: -0.292
local terms energy: -424.291690
where:
bonds (distance) C4'-P energy: -72.540
bonds (distance) P-C4' energy: -76.046
flat angles C4'-P-C4' energy: -93.602
flat angles P-C4'-P energy: -61.814
tors. eta vs tors. theta energy: -120.289
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: 7, replica: 6
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -1153.045623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.045623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.492234 (E_RNA)
where:
Base-Base interactions energy: -758.917
where: short stacking energy: -343.167
Base-Backbone interact. energy: 0.596
local terms energy: -396.170293
where:
bonds (distance) C4'-P energy: -87.123
bonds (distance) P-C4' energy: -74.265
flat angles C4'-P-C4' energy: -103.792
flat angles P-C4'-P energy: -42.443
tors. eta vs tors. theta energy: -88.548
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: 8, replica: 5
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -1198.229026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.229026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.854654 (E_RNA)
where:
Base-Base interactions energy: -808.439
where: short stacking energy: -337.021
Base-Backbone interact. energy: -1.510
local terms energy: -388.905745
where:
bonds (distance) C4'-P energy: -79.342
bonds (distance) P-C4' energy: -71.053
flat angles C4'-P-C4' energy: -86.614
flat angles P-C4'-P energy: -64.343
tors. eta vs tors. theta energy: -87.554
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: 9, replica: 1
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -1099.125743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.125743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.013972 (E_RNA)
where:
Base-Base interactions energy: -719.522
where: short stacking energy: -303.194
Base-Backbone interact. energy: 0.394
local terms energy: -381.885455
where:
bonds (distance) C4'-P energy: -79.542
bonds (distance) P-C4' energy: -83.444
flat angles C4'-P-C4' energy: -87.738
flat angles P-C4'-P energy: -56.910
tors. eta vs tors. theta energy: -74.252
Dist. restrs. and SS energy: 1.888 (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: 4
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -1059.197349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.197349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.445521 (E_RNA)
where:
Base-Base interactions energy: -693.297
where: short stacking energy: -294.516
Base-Backbone interact. energy: -1.139
local terms energy: -366.009513
where:
bonds (distance) C4'-P energy: -76.237
bonds (distance) P-C4' energy: -77.313
flat angles C4'-P-C4' energy: -82.370
flat angles P-C4'-P energy: -55.233
tors. eta vs tors. theta energy: -74.858
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: 1, replica: 3
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1777.085239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1777.085239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1778.861853 (E_RNA)
where:
Base-Base interactions energy: -1241.633
where: short stacking energy: -552.285
Base-Backbone interact. energy: -3.219
local terms energy: -534.009902
where:
bonds (distance) C4'-P energy: -82.615
bonds (distance) P-C4' energy: -97.669
flat angles C4'-P-C4' energy: -110.309
flat angles P-C4'-P energy: -76.510
tors. eta vs tors. theta energy: -166.907
Dist. restrs. and SS energy: 1.777 (S_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: 488
Temperature: 0.950000
Total energy: -1705.190641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.190641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.732132 (E_RNA)
where:
Base-Base interactions energy: -1165.411
where: short stacking energy: -515.500
Base-Backbone interact. energy: -1.983
local terms energy: -539.338053
where:
bonds (distance) C4'-P energy: -100.160
bonds (distance) P-C4' energy: -83.729
flat angles C4'-P-C4' energy: -114.134
flat angles P-C4'-P energy: -85.615
tors. eta vs tors. theta energy: -155.700
Dist. restrs. and SS energy: 1.541 (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: 9
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1583.709754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.709754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.946454 (E_RNA)
where:
Base-Base interactions energy: -1065.765
where: short stacking energy: -461.021
Base-Backbone interact. energy: -2.162
local terms energy: -517.019106
where:
bonds (distance) C4'-P energy: -91.054
bonds (distance) P-C4' energy: -97.546
flat angles C4'-P-C4' energy: -109.166
flat angles P-C4'-P energy: -70.716
tors. eta vs tors. theta energy: -148.538
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: 4, replica: 8
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1494.836063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.836063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.780373 (E_RNA)
where:
Base-Base interactions energy: -1012.660
where: short stacking energy: -438.055
Base-Backbone interact. energy: -2.391
local terms energy: -481.729584
where:
bonds (distance) C4'-P energy: -91.208
bonds (distance) P-C4' energy: -100.923
flat angles C4'-P-C4' energy: -103.512
flat angles P-C4'-P energy: -62.861
tors. eta vs tors. theta energy: -123.227
Dist. restrs. and SS energy: 1.944 (S_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: 488
Temperature: 1.100000
Total energy: -1385.045949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.045949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.295196 (E_RNA)
where:
Base-Base interactions energy: -934.527
where: short stacking energy: -388.716
Base-Backbone interact. energy: -0.266
local terms energy: -451.501710
where:
bonds (distance) C4'-P energy: -87.829
bonds (distance) P-C4' energy: -84.386
flat angles C4'-P-C4' energy: -97.491
flat angles P-C4'-P energy: -65.699
tors. eta vs tors. theta energy: -116.097
Dist. restrs. and SS energy: 1.249 (S_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: 488
Temperature: 1.150000
Total energy: -1283.097439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.097439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.026005 (E_RNA)
where:
Base-Base interactions energy: -855.655
where: short stacking energy: -359.982
Base-Backbone interact. energy: 2.184
local terms energy: -432.554984
where:
bonds (distance) C4'-P energy: -97.366
bonds (distance) P-C4' energy: -89.328
flat angles C4'-P-C4' energy: -88.455
flat angles P-C4'-P energy: -60.330
tors. eta vs tors. theta energy: -97.076
Dist. restrs. and SS energy: 2.929 (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: 5
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -1230.683678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.683678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.932238 (E_RNA)
where:
Base-Base interactions energy: -825.675
where: short stacking energy: -364.720
Base-Backbone interact. energy: -0.562
local terms energy: -406.695072
where:
bonds (distance) C4'-P energy: -73.985
bonds (distance) P-C4' energy: -91.416
flat angles C4'-P-C4' energy: -78.709
flat angles P-C4'-P energy: -56.583
tors. eta vs tors. theta energy: -106.001
Dist. restrs. and SS energy: 2.249 (S_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: 488
Temperature: 1.250000
Total energy: -1143.402485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.402485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.622703 (E_RNA)
where:
Base-Base interactions energy: -724.987
where: short stacking energy: -308.942
Base-Backbone interact. energy: 1.071
local terms energy: -420.706167
where:
bonds (distance) C4'-P energy: -92.130
bonds (distance) P-C4' energy: -90.863
flat angles C4'-P-C4' energy: -89.435
flat angles P-C4'-P energy: -62.054
tors. eta vs tors. theta energy: -86.223
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: 9, replica: 4
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -1134.254997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.254997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.937895 (E_RNA)
where:
Base-Base interactions energy: -745.990
where: short stacking energy: -330.170
Base-Backbone interact. energy: 0.977
local terms energy: -391.924893
where:
bonds (distance) C4'-P energy: -81.716
bonds (distance) P-C4' energy: -77.711
flat angles C4'-P-C4' energy: -96.355
flat angles P-C4'-P energy: -58.695
tors. eta vs tors. theta energy: -77.448
Dist. restrs. and SS energy: 2.683 (S_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: 488
Temperature: 1.350000
Total energy: -1051.998645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.998645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.975950 (E_RNA)
where:
Base-Base interactions energy: -696.663
where: short stacking energy: -289.624
Base-Backbone interact. energy: 6.131
local terms energy: -362.443690
where:
bonds (distance) C4'-P energy: -94.107
bonds (distance) P-C4' energy: -84.626
flat angles C4'-P-C4' energy: -79.951
flat angles P-C4'-P energy: -42.656
tors. eta vs tors. theta energy: -61.104
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: 1, replica: 3
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1785.732459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1785.732459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1786.821828 (E_RNA)
where:
Base-Base interactions energy: -1219.996
where: short stacking energy: -528.288
Base-Backbone interact. energy: -0.111
local terms energy: -566.715166
where:
bonds (distance) C4'-P energy: -104.449
bonds (distance) P-C4' energy: -92.401
flat angles C4'-P-C4' energy: -116.373
flat angles P-C4'-P energy: -82.377
tors. eta vs tors. theta energy: -171.115
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: 2, replica: 2
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1691.934061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.934061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.376183 (E_RNA)
where:
Base-Base interactions energy: -1170.118
where: short stacking energy: -490.732
Base-Backbone interact. energy: -0.928
local terms energy: -521.330576
where:
bonds (distance) C4'-P energy: -83.762
bonds (distance) P-C4' energy: -93.379
flat angles C4'-P-C4' energy: -115.671
flat angles P-C4'-P energy: -82.536
tors. eta vs tors. theta energy: -145.982
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: 9
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1571.389156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.389156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.755126 (E_RNA)
where:
Base-Base interactions energy: -1051.870
where: short stacking energy: -459.719
Base-Backbone interact. energy: -2.293
local terms energy: -518.592317
where:
bonds (distance) C4'-P energy: -103.457
bonds (distance) P-C4' energy: -97.671
flat angles C4'-P-C4' energy: -108.005
flat angles P-C4'-P energy: -63.838
tors. eta vs tors. theta energy: -145.621
Dist. restrs. and SS energy: 1.366 (S_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: 489
Temperature: 1.050000
Total energy: -1499.850318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.850318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.711586 (E_RNA)
where:
Base-Base interactions energy: -1002.466
where: short stacking energy: -445.265
Base-Backbone interact. energy: -0.200
local terms energy: -499.045158
where:
bonds (distance) C4'-P energy: -87.662
bonds (distance) P-C4' energy: -99.333
flat angles C4'-P-C4' energy: -104.907
flat angles P-C4'-P energy: -64.724
tors. eta vs tors. theta energy: -142.419
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: 5, replica: 10
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -1375.732592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.732592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.969512 (E_RNA)
where:
Base-Base interactions energy: -921.305
where: short stacking energy: -385.736
Base-Backbone interact. energy: 1.496
local terms energy: -458.160546
where:
bonds (distance) C4'-P energy: -85.753
bonds (distance) P-C4' energy: -74.073
flat angles C4'-P-C4' energy: -113.756
flat angles P-C4'-P energy: -75.908
tors. eta vs tors. theta energy: -108.671
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: 6, replica: 7
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -1284.011035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.011035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.557891 (E_RNA)
where:
Base-Base interactions energy: -861.117
where: short stacking energy: -372.433
Base-Backbone interact. energy: -0.064
local terms energy: -424.376610
where:
bonds (distance) C4'-P energy: -88.001
bonds (distance) P-C4' energy: -88.749
flat angles C4'-P-C4' energy: -85.207
flat angles P-C4'-P energy: -67.887
tors. eta vs tors. theta energy: -94.533
Dist. restrs. and SS energy: 1.547 (S_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: 489
Temperature: 1.200000
Total energy: -1244.344410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.344410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.821788 (E_RNA)
where:
Base-Base interactions energy: -816.324
where: short stacking energy: -329.778
Base-Backbone interact. energy: -0.841
local terms energy: -428.657227
where:
bonds (distance) C4'-P energy: -88.150
bonds (distance) P-C4' energy: -95.592
flat angles C4'-P-C4' energy: -88.111
flat angles P-C4'-P energy: -54.653
tors. eta vs tors. theta energy: -102.151
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: 8, replica: 4
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -1153.081062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.081062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.205158 (E_RNA)
where:
Base-Base interactions energy: -742.860
where: short stacking energy: -328.776
Base-Backbone interact. energy: -0.794
local terms energy: -411.550787
where:
bonds (distance) C4'-P energy: -78.447
bonds (distance) P-C4' energy: -84.523
flat angles C4'-P-C4' energy: -101.138
flat angles P-C4'-P energy: -57.413
tors. eta vs tors. theta energy: -90.031
Dist. restrs. and SS energy: 2.124 (S_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: 489
Temperature: 1.300000
Total energy: -1101.703474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.703474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.867792 (E_RNA)
where:
Base-Base interactions energy: -723.440
where: short stacking energy: -311.803
Base-Backbone interact. energy: -1.369
local terms energy: -379.058494
where:
bonds (distance) C4'-P energy: -71.695
bonds (distance) P-C4' energy: -101.207
flat angles C4'-P-C4' energy: -65.292
flat angles P-C4'-P energy: -64.823
tors. eta vs tors. theta energy: -76.041
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: 10, replica: 1
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -1058.260749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.260749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.255889 (E_RNA)
where:
Base-Base interactions energy: -711.392
where: short stacking energy: -294.304
Base-Backbone interact. energy: -0.890
local terms energy: -346.973507
where:
bonds (distance) C4'-P energy: -77.392
bonds (distance) P-C4' energy: -72.865
flat angles C4'-P-C4' energy: -79.035
flat angles P-C4'-P energy: -51.428
tors. eta vs tors. theta energy: -66.253
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: 1, replica: 3
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1769.143905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1769.143905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.816737 (E_RNA)
where:
Base-Base interactions energy: -1231.929
where: short stacking energy: -534.937
Base-Backbone interact. energy: -1.462
local terms energy: -538.425466
where:
bonds (distance) C4'-P energy: -80.924
bonds (distance) P-C4' energy: -93.927
flat angles C4'-P-C4' energy: -113.292
flat angles P-C4'-P energy: -78.038
tors. eta vs tors. theta energy: -172.244
Dist. restrs. and SS energy: 2.673 (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: 2
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1715.480120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1715.480120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1716.783265 (E_RNA)
where:
Base-Base interactions energy: -1177.914
where: short stacking energy: -530.173
Base-Backbone interact. energy: -2.157
local terms energy: -536.712018
where:
bonds (distance) C4'-P energy: -97.923
bonds (distance) P-C4' energy: -88.787
flat angles C4'-P-C4' energy: -111.413
flat angles P-C4'-P energy: -75.267
tors. eta vs tors. theta energy: -163.322
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: 3, replica: 9
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -1576.015463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.015463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.634352 (E_RNA)
where:
Base-Base interactions energy: -1088.331
where: short stacking energy: -474.202
Base-Backbone interact. energy: -0.710
local terms energy: -488.594229
where:
bonds (distance) C4'-P energy: -99.546
bonds (distance) P-C4' energy: -84.666
flat angles C4'-P-C4' energy: -97.959
flat angles P-C4'-P energy: -69.473
tors. eta vs tors. theta energy: -136.950
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: 4, replica: 8
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1529.576690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.576690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.081244 (E_RNA)
where:
Base-Base interactions energy: -1027.058
where: short stacking energy: -455.725
Base-Backbone interact. energy: -0.436
local terms energy: -502.587928
where:
bonds (distance) C4'-P energy: -84.267
bonds (distance) P-C4' energy: -99.841
flat angles C4'-P-C4' energy: -108.895
flat angles P-C4'-P energy: -72.056
tors. eta vs tors. theta energy: -137.529
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: 5, replica: 10
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -1415.446525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.446525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.666784 (E_RNA)
where:
Base-Base interactions energy: -972.645
where: short stacking energy: -407.821
Base-Backbone interact. energy: 1.376
local terms energy: -445.397419
where:
bonds (distance) C4'-P energy: -80.685
bonds (distance) P-C4' energy: -76.268
flat angles C4'-P-C4' energy: -108.055
flat angles P-C4'-P energy: -61.213
tors. eta vs tors. theta energy: -119.176
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: 6, replica: 7
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -1320.825253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.825253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.602509 (E_RNA)
where:
Base-Base interactions energy: -891.478
where: short stacking energy: -391.821
Base-Backbone interact. energy: -2.997
local terms energy: -427.127340
where:
bonds (distance) C4'-P energy: -98.375
bonds (distance) P-C4' energy: -73.891
flat angles C4'-P-C4' energy: -107.925
flat angles P-C4'-P energy: -41.162
tors. eta vs tors. theta energy: -105.774
Dist. restrs. and SS energy: 0.777 (S_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: 490
Temperature: 1.200000
Total energy: -1230.184933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.184933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.397209 (E_RNA)
where:
Base-Base interactions energy: -846.271
where: short stacking energy: -355.299
Base-Backbone interact. energy: 2.193
local terms energy: -387.318906
where:
bonds (distance) C4'-P energy: -85.192
bonds (distance) P-C4' energy: -68.837
flat angles C4'-P-C4' energy: -88.636
flat angles P-C4'-P energy: -46.542
tors. eta vs tors. theta energy: -98.112
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: 8, replica: 4
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -1136.813985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.813985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.176041 (E_RNA)
where:
Base-Base interactions energy: -749.984
where: short stacking energy: -326.861
Base-Backbone interact. energy: -0.783
local terms energy: -388.409846
where:
bonds (distance) C4'-P energy: -67.035
bonds (distance) P-C4' energy: -89.547
flat angles C4'-P-C4' energy: -95.241
flat angles P-C4'-P energy: -57.469
tors. eta vs tors. theta energy: -79.118
Dist. restrs. and SS energy: 2.362 (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: 1
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -1094.374603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.374603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.149542 (E_RNA)
where:
Base-Base interactions energy: -724.261
where: short stacking energy: -319.941
Base-Backbone interact. energy: 1.401
local terms energy: -372.289074
where:
bonds (distance) C4'-P energy: -80.425
bonds (distance) P-C4' energy: -79.176
flat angles C4'-P-C4' energy: -82.383
flat angles P-C4'-P energy: -40.642
tors. eta vs tors. theta energy: -89.663
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: 10, replica: 6
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -1055.287678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.287678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.087617 (E_RNA)
where:
Base-Base interactions energy: -710.336
where: short stacking energy: -298.448
Base-Backbone interact. energy: -0.487
local terms energy: -346.265199
where:
bonds (distance) C4'-P energy: -66.946
bonds (distance) P-C4' energy: -75.797
flat angles C4'-P-C4' energy: -75.149
flat angles P-C4'-P energy: -48.771
tors. eta vs tors. theta energy: -79.602
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: 1, replica: 3
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1750.400014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.400014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.433189 (E_RNA)
where:
Base-Base interactions energy: -1224.458
where: short stacking energy: -523.327
Base-Backbone interact. energy: -1.803
local terms energy: -526.171531
where:
bonds (distance) C4'-P energy: -95.340
bonds (distance) P-C4' energy: -84.201
flat angles C4'-P-C4' energy: -113.468
flat angles P-C4'-P energy: -72.823
tors. eta vs tors. theta energy: -160.339
Dist. restrs. and SS energy: 2.033 (S_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: 491
Temperature: 0.950000
Total energy: -1709.257966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.257966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.675551 (E_RNA)
where:
Base-Base interactions energy: -1173.153
where: short stacking energy: -524.824
Base-Backbone interact. energy: -2.034
local terms energy: -534.489185
where:
bonds (distance) C4'-P energy: -80.642
bonds (distance) P-C4' energy: -100.237
flat angles C4'-P-C4' energy: -115.920
flat angles P-C4'-P energy: -75.352
tors. eta vs tors. theta energy: -162.337
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: 9
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -1601.246812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.246812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.413320 (E_RNA)
where:
Base-Base interactions energy: -1108.066
where: short stacking energy: -495.745
Base-Backbone interact. energy: -0.905
local terms energy: -495.441715
where:
bonds (distance) C4'-P energy: -81.028
bonds (distance) P-C4' energy: -89.222
flat angles C4'-P-C4' energy: -108.345
flat angles P-C4'-P energy: -74.817
tors. eta vs tors. theta energy: -142.029
Dist. restrs. and SS energy: 3.167 (S_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: 491
Temperature: 1.050000
Total energy: -1506.516110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.516110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.950984 (E_RNA)
where:
Base-Base interactions energy: -1009.789
where: short stacking energy: -452.713
Base-Backbone interact. energy: -1.995
local terms energy: -495.166746
where:
bonds (distance) C4'-P energy: -78.206
bonds (distance) P-C4' energy: -104.405
flat angles C4'-P-C4' energy: -101.153
flat angles P-C4'-P energy: -63.356
tors. eta vs tors. theta energy: -148.048
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: 5, replica: 10
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -1388.463553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.463553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.914379 (E_RNA)
where:
Base-Base interactions energy: -965.362
where: short stacking energy: -415.281
Base-Backbone interact. energy: 0.685
local terms energy: -424.237778
where:
bonds (distance) C4'-P energy: -70.197
bonds (distance) P-C4' energy: -89.864
flat angles C4'-P-C4' energy: -89.433
flat angles P-C4'-P energy: -67.116
tors. eta vs tors. theta energy: -107.628
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: 6, replica: 7
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -1275.028134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.028134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.627352 (E_RNA)
where:
Base-Base interactions energy: -858.054
where: short stacking energy: -375.539
Base-Backbone interact. energy: -1.493
local terms energy: -417.080609
where:
bonds (distance) C4'-P energy: -74.880
bonds (distance) P-C4' energy: -85.641
flat angles C4'-P-C4' energy: -78.544
flat angles P-C4'-P energy: -72.468
tors. eta vs tors. theta energy: -105.547
Dist. restrs. and SS energy: 1.599 (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: 5
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -1245.856069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.856069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.214294 (E_RNA)
where:
Base-Base interactions energy: -840.385
where: short stacking energy: -356.876
Base-Backbone interact. energy: -1.526
local terms energy: -405.303678
where:
bonds (distance) C4'-P energy: -66.958
bonds (distance) P-C4' energy: -84.039
flat angles C4'-P-C4' energy: -89.416
flat angles P-C4'-P energy: -63.621
tors. eta vs tors. theta energy: -101.269
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: 8, replica: 1
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -1134.194065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.194065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.598677 (E_RNA)
where:
Base-Base interactions energy: -751.995
where: short stacking energy: -338.176
Base-Backbone interact. energy: -2.611
local terms energy: -380.992591
where:
bonds (distance) C4'-P energy: -71.670
bonds (distance) P-C4' energy: -77.500
flat angles C4'-P-C4' energy: -85.221
flat angles P-C4'-P energy: -61.569
tors. eta vs tors. theta energy: -85.033
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: 491
Temperature: 1.300000
Total energy: -1077.412347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.412347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.002114 (E_RNA)
where:
Base-Base interactions energy: -714.185
where: short stacking energy: -315.180
Base-Backbone interact. energy: -1.812
local terms energy: -364.005212
where:
bonds (distance) C4'-P energy: -69.884
bonds (distance) P-C4' energy: -62.071
flat angles C4'-P-C4' energy: -89.754
flat angles P-C4'-P energy: -58.782
tors. eta vs tors. theta energy: -83.513
Dist. restrs. and SS energy: 2.590 (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: 6
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -1061.216069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.216069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.652174 (E_RNA)
where:
Base-Base interactions energy: -702.895
where: short stacking energy: -294.021
Base-Backbone interact. energy: -2.613
local terms energy: -356.143867
where:
bonds (distance) C4'-P energy: -66.569
bonds (distance) P-C4' energy: -79.064
flat angles C4'-P-C4' energy: -90.849
flat angles P-C4'-P energy: -39.636
tors. eta vs tors. theta energy: -80.026
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: 1, replica: 2
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1747.662153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.662153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.287554 (E_RNA)
where:
Base-Base interactions energy: -1208.559
where: short stacking energy: -520.856
Base-Backbone interact. energy: -0.437
local terms energy: -540.291637
where:
bonds (distance) C4'-P energy: -97.704
bonds (distance) P-C4' energy: -83.174
flat angles C4'-P-C4' energy: -114.201
flat angles P-C4'-P energy: -81.910
tors. eta vs tors. theta energy: -163.302
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: 2, replica: 3
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -1732.423165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.423165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.660565 (E_RNA)
where:
Base-Base interactions energy: -1181.411
where: short stacking energy: -494.936
Base-Backbone interact. energy: -2.267
local terms energy: -549.983075
where:
bonds (distance) C4'-P energy: -81.127
bonds (distance) P-C4' energy: -115.779
flat angles C4'-P-C4' energy: -114.285
flat angles P-C4'-P energy: -76.796
tors. eta vs tors. theta energy: -161.996
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: 3, replica: 9
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -1624.380413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.380413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.554984 (E_RNA)
where:
Base-Base interactions energy: -1108.719
where: short stacking energy: -477.194
Base-Backbone interact. energy: -1.946
local terms energy: -514.890195
where:
bonds (distance) C4'-P energy: -91.807
bonds (distance) P-C4' energy: -97.773
flat angles C4'-P-C4' energy: -104.865
flat angles P-C4'-P energy: -71.169
tors. eta vs tors. theta energy: -149.277
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: 4, replica: 8
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -1524.094304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.094304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.094911 (E_RNA)
where:
Base-Base interactions energy: -1046.551
where: short stacking energy: -460.325
Base-Backbone interact. energy: -1.298
local terms energy: -477.246239
where:
bonds (distance) C4'-P energy: -75.848
bonds (distance) P-C4' energy: -80.990
flat angles C4'-P-C4' energy: -96.865
flat angles P-C4'-P energy: -79.633
tors. eta vs tors. theta energy: -143.910
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: 5, replica: 10
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -1447.774616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.774616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.585216 (E_RNA)
where:
Base-Base interactions energy: -977.451
where: short stacking energy: -433.062
Base-Backbone interact. energy: 2.633
local terms energy: -473.767176
where:
bonds (distance) C4'-P energy: -91.450
bonds (distance) P-C4' energy: -94.711
flat angles C4'-P-C4' energy: -95.124
flat angles P-C4'-P energy: -67.852
tors. eta vs tors. theta energy: -124.630
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: 6, replica: 7
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -1272.440609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.440609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.386259 (E_RNA)
where:
Base-Base interactions energy: -846.966
where: short stacking energy: -369.961
Base-Backbone interact. energy: -3.264
local terms energy: -423.155656
where:
bonds (distance) C4'-P energy: -76.211
bonds (distance) P-C4' energy: -87.744
flat angles C4'-P-C4' energy: -91.482
flat angles P-C4'-P energy: -70.595
tors. eta vs tors. theta energy: -97.124
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: 5
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -1228.785406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.785406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.364037 (E_RNA)
where:
Base-Base interactions energy: -842.906
where: short stacking energy: -349.517
Base-Backbone interact. energy: 0.456
local terms energy: -387.914734
where:
bonds (distance) C4'-P energy: -83.565
bonds (distance) P-C4' energy: -71.548
flat angles C4'-P-C4' energy: -84.113
flat angles P-C4'-P energy: -55.950
tors. eta vs tors. theta energy: -92.739
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: 8, replica: 1
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -1184.744882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.744882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.343583 (E_RNA)
where:
Base-Base interactions energy: -793.531
where: short stacking energy: -342.147
Base-Backbone interact. energy: 0.341
local terms energy: -393.153012
where:
bonds (distance) C4'-P energy: -93.357
bonds (distance) P-C4' energy: -70.699
flat angles C4'-P-C4' energy: -88.109
flat angles P-C4'-P energy: -54.051
tors. eta vs tors. theta energy: -86.937
Dist. restrs. and SS energy: 1.599 (S_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: 492
Temperature: 1.300000
Total energy: -1101.499158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.499158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.050615 (E_RNA)
where:
Base-Base interactions energy: -717.476
where: short stacking energy: -282.617
Base-Backbone interact. energy: -0.522
local terms energy: -386.052423
where:
bonds (distance) C4'-P energy: -84.084
bonds (distance) P-C4' energy: -85.316
flat angles C4'-P-C4' energy: -86.825
flat angles P-C4'-P energy: -55.600
tors. eta vs tors. theta energy: -74.227
Dist. restrs. and SS energy: 2.551 (S_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: 492
Temperature: 1.350000
Total energy: -1033.871109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.871109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.173058 (E_RNA)
where:
Base-Base interactions energy: -682.410
where: short stacking energy: -300.486
Base-Backbone interact. energy: -1.793
local terms energy: -351.969948
where:
bonds (distance) C4'-P energy: -66.910
bonds (distance) P-C4' energy: -63.445
flat angles C4'-P-C4' energy: -80.112
flat angles P-C4'-P energy: -63.175
tors. eta vs tors. theta energy: -78.328
Dist. restrs. and SS energy: 2.302 (S_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: 493
Temperature: 0.900000
Total energy: -1737.252366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.252366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.230860 (E_RNA)
where:
Base-Base interactions energy: -1182.840
where: short stacking energy: -512.797
Base-Backbone interact. energy: 1.537
local terms energy: -556.927933
where:
bonds (distance) C4'-P energy: -98.932
bonds (distance) P-C4' energy: -112.853
flat angles C4'-P-C4' energy: -111.935
flat angles P-C4'-P energy: -75.931
tors. eta vs tors. theta energy: -157.276
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: 3
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -1728.565092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.565092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1729.512920 (E_RNA)
where:
Base-Base interactions energy: -1180.834
where: short stacking energy: -506.440
Base-Backbone interact. energy: -1.220
local terms energy: -547.458693
where:
bonds (distance) C4'-P energy: -94.652
bonds (distance) P-C4' energy: -97.644
flat angles C4'-P-C4' energy: -114.743
flat angles P-C4'-P energy: -75.933
tors. eta vs tors. theta energy: -164.486
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: 9
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -1619.968549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.968549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.870998 (E_RNA)
where:
Base-Base interactions energy: -1110.533
where: short stacking energy: -491.985
Base-Backbone interact. energy: -1.881
local terms energy: -508.457395
where:
bonds (distance) C4'-P energy: -89.925
bonds (distance) P-C4' energy: -86.637
flat angles C4'-P-C4' energy: -117.154
flat angles P-C4'-P energy: -64.790
tors. eta vs tors. theta energy: -149.952
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: 4, replica: 8
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -1531.541496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.541496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.676800 (E_RNA)
where:
Base-Base interactions energy: -1050.059
where: short stacking energy: -460.972
Base-Backbone interact. energy: 0.867
local terms energy: -483.484739
where:
bonds (distance) C4'-P energy: -80.762
bonds (distance) P-C4' energy: -94.717
flat angles C4'-P-C4' energy: -106.136
flat angles P-C4'-P energy: -68.925
tors. eta vs tors. theta energy: -132.944
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: 5, replica: 10
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -1413.527120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.527120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.273330 (E_RNA)
where:
Base-Base interactions energy: -953.064
where: short stacking energy: -417.506
Base-Backbone interact. energy: -2.221
local terms energy: -459.988443
where:
bonds (distance) C4'-P energy: -94.507
bonds (distance) P-C4' energy: -84.509
flat angles C4'-P-C4' energy: -90.840
flat angles P-C4'-P energy: -74.567
tors. eta vs tors. theta energy: -115.566
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: 5
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -1267.406702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.722572 (E_RNA)
where:
Base-Base interactions energy: -860.037
where: short stacking energy: -381.350
Base-Backbone interact. energy: 2.113
local terms energy: -412.798913
where:
bonds (distance) C4'-P energy: -90.390
bonds (distance) P-C4' energy: -83.468
flat angles C4'-P-C4' energy: -83.325
flat angles P-C4'-P energy: -49.124
tors. eta vs tors. theta energy: -106.493
Dist. restrs. and SS energy: 3.316 (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: 7
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -1249.581766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.581766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.274433 (E_RNA)
where:
Base-Base interactions energy: -826.212
where: short stacking energy: -351.862
Base-Backbone interact. energy: -2.363
local terms energy: -422.699656
where:
bonds (distance) C4'-P energy: -76.974
bonds (distance) P-C4' energy: -81.830
flat angles C4'-P-C4' energy: -92.621
flat angles P-C4'-P energy: -64.895
tors. eta vs tors. theta energy: -106.380
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: 8, replica: 1
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -1166.614185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.614185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.800746 (E_RNA)
where:
Base-Base interactions energy: -768.646
where: short stacking energy: -342.944
Base-Backbone interact. energy: -1.668
local terms energy: -397.486922
where:
bonds (distance) C4'-P energy: -77.825
bonds (distance) P-C4' energy: -88.842
flat angles C4'-P-C4' energy: -85.519
flat angles P-C4'-P energy: -56.112
tors. eta vs tors. theta energy: -89.189
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: 6
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -1081.902561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.902561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.994578 (E_RNA)
where:
Base-Base interactions energy: -717.099
where: short stacking energy: -308.133
Base-Backbone interact. energy: 2.023
local terms energy: -367.918538
where:
bonds (distance) C4'-P energy: -71.704
bonds (distance) P-C4' energy: -81.720
flat angles C4'-P-C4' energy: -80.544
flat angles P-C4'-P energy: -55.368
tors. eta vs tors. theta energy: -78.582
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: 10, replica: 4
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -1044.932280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.932280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.972998 (E_RNA)
where:
Base-Base interactions energy: -708.277
where: short stacking energy: -307.498
Base-Backbone interact. energy: -0.246
local terms energy: -337.449551
where:
bonds (distance) C4'-P energy: -73.866
bonds (distance) P-C4' energy: -75.336
flat angles C4'-P-C4' energy: -64.756
flat angles P-C4'-P energy: -44.935
tors. eta vs tors. theta energy: -78.556
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: 1, replica: 2
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1736.683546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1736.683546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.008790 (E_RNA)
where:
Base-Base interactions energy: -1196.882
where: short stacking energy: -521.211
Base-Backbone interact. energy: -1.331
local terms energy: -541.795554
where:
bonds (distance) C4'-P energy: -99.860
bonds (distance) P-C4' energy: -87.504
flat angles C4'-P-C4' energy: -115.253
flat angles P-C4'-P energy: -77.665
tors. eta vs tors. theta energy: -161.513
Dist. restrs. and SS energy: 3.325 (S_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: 494
Temperature: 0.950000
Total energy: -1743.112208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.112208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.910489 (E_RNA)
where:
Base-Base interactions energy: -1193.108
where: short stacking energy: -512.712
Base-Backbone interact. energy: -0.286
local terms energy: -550.517173
where:
bonds (distance) C4'-P energy: -104.345
bonds (distance) P-C4' energy: -99.858
flat angles C4'-P-C4' energy: -115.540
flat angles P-C4'-P energy: -67.136
tors. eta vs tors. theta energy: -163.638
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: 3, replica: 9
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -1598.692247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.692247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.992649 (E_RNA)
where:
Base-Base interactions energy: -1095.402
where: short stacking energy: -474.545
Base-Backbone interact. energy: -0.708
local terms energy: -503.882426
where:
bonds (distance) C4'-P energy: -83.586
bonds (distance) P-C4' energy: -88.497
flat angles C4'-P-C4' energy: -109.366
flat angles P-C4'-P energy: -76.719
tors. eta vs tors. theta energy: -145.713
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: 4, replica: 8
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -1544.735292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.735292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.356889 (E_RNA)
where:
Base-Base interactions energy: -1066.080
where: short stacking energy: -472.220
Base-Backbone interact. energy: -0.173
local terms energy: -480.104410
where:
bonds (distance) C4'-P energy: -77.355
bonds (distance) P-C4' energy: -90.626
flat angles C4'-P-C4' energy: -101.909
flat angles P-C4'-P energy: -67.800
tors. eta vs tors. theta energy: -142.415
Dist. restrs. and SS energy: 1.622 (S_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: 494
Temperature: 1.100000
Total energy: -1386.541557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.541557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.630814 (E_RNA)
where:
Base-Base interactions energy: -954.731
where: short stacking energy: -407.029
Base-Backbone interact. energy: -2.436
local terms energy: -431.463761
where:
bonds (distance) C4'-P energy: -81.537
bonds (distance) P-C4' energy: -88.003
flat angles C4'-P-C4' energy: -88.664
flat angles P-C4'-P energy: -57.597
tors. eta vs tors. theta energy: -115.662
Dist. restrs. and SS energy: 2.089 (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: 494
Temperature: 1.150000
Total energy: -1257.701403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.701403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.339942 (E_RNA)
where:
Base-Base interactions energy: -817.734
where: short stacking energy: -338.290
Base-Backbone interact. energy: 0.789
local terms energy: -442.395518
where:
bonds (distance) C4'-P energy: -77.560
bonds (distance) P-C4' energy: -91.730
flat angles C4'-P-C4' energy: -103.164
flat angles P-C4'-P energy: -69.892
tors. eta vs tors. theta energy: -100.049
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: 7, replica: 7
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -1237.672842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.672842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.083323 (E_RNA)
where:
Base-Base interactions energy: -825.266
where: short stacking energy: -337.683
Base-Backbone interact. energy: -0.902
local terms energy: -412.915248
where:
bonds (distance) C4'-P energy: -85.229
bonds (distance) P-C4' energy: -65.060
flat angles C4'-P-C4' energy: -98.907
flat angles P-C4'-P energy: -63.689
tors. eta vs tors. theta energy: -100.031
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: 8, replica: 1
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -1100.364241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.364241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.692828 (E_RNA)
where:
Base-Base interactions energy: -729.151
where: short stacking energy: -313.699
Base-Backbone interact. energy: 2.865
local terms energy: -376.406693
where:
bonds (distance) C4'-P energy: -77.706
bonds (distance) P-C4' energy: -89.284
flat angles C4'-P-C4' energy: -80.724
flat angles P-C4'-P energy: -46.467
tors. eta vs tors. theta energy: -82.226
Dist. restrs. and SS energy: 2.329 (S_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: 494
Temperature: 1.300000
Total energy: -1071.392300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.392300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.938357 (E_RNA)
where:
Base-Base interactions energy: -715.837
where: short stacking energy: -298.307
Base-Backbone interact. energy: -1.536
local terms energy: -355.566228
where:
bonds (distance) C4'-P energy: -83.108
bonds (distance) P-C4' energy: -88.203
flat angles C4'-P-C4' energy: -76.547
flat angles P-C4'-P energy: -42.346
tors. eta vs tors. theta energy: -65.362
Dist. restrs. and SS energy: 1.546 (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: 494
Temperature: 1.350000
Total energy: -1005.189998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.189998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.231938 (E_RNA)
where:
Base-Base interactions energy: -686.681
where: short stacking energy: -294.114
Base-Backbone interact. energy: 5.815
local terms energy: -325.365910
where:
bonds (distance) C4'-P energy: -67.866
bonds (distance) P-C4' energy: -69.687
flat angles C4'-P-C4' energy: -71.712
flat angles P-C4'-P energy: -51.606
tors. eta vs tors. theta energy: -64.494
Dist. restrs. and SS energy: 1.042 (S_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: 495
Temperature: 0.900000
Total energy: -1734.920893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.920893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1736.207016 (E_RNA)
where:
Base-Base interactions energy: -1202.987
where: short stacking energy: -521.012
Base-Backbone interact. energy: -2.246
local terms energy: -530.974403
where:
bonds (distance) C4'-P energy: -79.973
bonds (distance) P-C4' energy: -92.529
flat angles C4'-P-C4' energy: -117.636
flat angles P-C4'-P energy: -82.883
tors. eta vs tors. theta energy: -157.954
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: 2, replica: 3
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -1718.491096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.491096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.509974 (E_RNA)
where:
Base-Base interactions energy: -1166.660
where: short stacking energy: -516.054
Base-Backbone interact. energy: -2.764
local terms energy: -550.086249
where:
bonds (distance) C4'-P energy: -91.935
bonds (distance) P-C4' energy: -91.686
flat angles C4'-P-C4' energy: -110.535
flat angles P-C4'-P energy: -85.003
tors. eta vs tors. theta energy: -170.929
Dist. restrs. and SS energy: 1.019 (S_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: 495
Temperature: 1.000000
Total energy: -1620.888799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.888799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.001852 (E_RNA)
where:
Base-Base interactions energy: -1112.013
where: short stacking energy: -484.869
Base-Backbone interact. energy: -1.374
local terms energy: -507.615508
where:
bonds (distance) C4'-P energy: -87.221
bonds (distance) P-C4' energy: -96.559
flat angles C4'-P-C4' energy: -103.796
flat angles P-C4'-P energy: -73.140
tors. eta vs tors. theta energy: -146.900
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: 8
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -1552.646498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.646498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.128611 (E_RNA)
where:
Base-Base interactions energy: -1040.132
where: short stacking energy: -456.930
Base-Backbone interact. energy: 0.034
local terms energy: -514.030759
where:
bonds (distance) C4'-P energy: -87.683
bonds (distance) P-C4' energy: -88.826
flat angles C4'-P-C4' energy: -114.250
flat angles P-C4'-P energy: -75.065
tors. eta vs tors. theta energy: -148.206
Dist. restrs. and SS energy: 1.482 (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: 10
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -1354.119873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.119873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.983289 (E_RNA)
where:
Base-Base interactions energy: -910.773
where: short stacking energy: -389.290
Base-Backbone interact. energy: -1.888
local terms energy: -442.321946
where:
bonds (distance) C4'-P energy: -87.803
bonds (distance) P-C4' energy: -95.788
flat angles C4'-P-C4' energy: -101.903
flat angles P-C4'-P energy: -60.874
tors. eta vs tors. theta energy: -95.954
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: 6, replica: 5
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -1269.881593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.881593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.035730 (E_RNA)
where:
Base-Base interactions energy: -845.301
where: short stacking energy: -358.491
Base-Backbone interact. energy: 0.349
local terms energy: -426.084323
where:
bonds (distance) C4'-P energy: -72.531
bonds (distance) P-C4' energy: -93.865
flat angles C4'-P-C4' energy: -83.779
flat angles P-C4'-P energy: -61.053
tors. eta vs tors. theta energy: -114.856
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: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -1187.959097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.959097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.678121 (E_RNA)
where:
Base-Base interactions energy: -799.695
where: short stacking energy: -314.921
Base-Backbone interact. energy: -2.929
local terms energy: -387.054337
where:
bonds (distance) C4'-P energy: -78.713
bonds (distance) P-C4' energy: -73.475
flat angles C4'-P-C4' energy: -85.751
flat angles P-C4'-P energy: -56.869
tors. eta vs tors. theta energy: -92.247
Dist. restrs. and SS energy: 1.719 (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: 6
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -1129.761876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.761876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.654391 (E_RNA)
where:
Base-Base interactions energy: -762.514
where: short stacking energy: -330.637
Base-Backbone interact. energy: -0.269
local terms energy: -367.871464
where:
bonds (distance) C4'-P energy: -70.993
bonds (distance) P-C4' energy: -77.470
flat angles C4'-P-C4' energy: -87.404
flat angles P-C4'-P energy: -45.213
tors. eta vs tors. theta energy: -86.792
Dist. restrs. and SS energy: 0.893 (S_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: 495
Temperature: 1.300000
Total energy: -1084.914312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.914312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.531066 (E_RNA)
where:
Base-Base interactions energy: -719.810
where: short stacking energy: -301.912
Base-Backbone interact. energy: -2.672
local terms energy: -364.049159
where:
bonds (distance) C4'-P energy: -84.788
bonds (distance) P-C4' energy: -76.067
flat angles C4'-P-C4' energy: -77.694
flat angles P-C4'-P energy: -51.290
tors. eta vs tors. theta energy: -74.211
Dist. restrs. and SS energy: 1.617 (S_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: 495
Temperature: 1.350000
Total energy: -1027.907179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.907179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.280363 (E_RNA)
where:
Base-Base interactions energy: -688.402
where: short stacking energy: -293.686
Base-Backbone interact. energy: -0.610
local terms energy: -341.268932
where:
bonds (distance) C4'-P energy: -81.732
bonds (distance) P-C4' energy: -76.595
flat angles C4'-P-C4' energy: -72.463
flat angles P-C4'-P energy: -42.799
tors. eta vs tors. theta energy: -67.681
Dist. restrs. and SS energy: 2.373 (S_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: 496
Temperature: 0.900000
Total energy: -1750.892372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.892372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1751.687108 (E_RNA)
where:
Base-Base interactions energy: -1186.915
where: short stacking energy: -526.621
Base-Backbone interact. energy: -0.274
local terms energy: -564.498102
where:
bonds (distance) C4'-P energy: -100.758
bonds (distance) P-C4' energy: -90.410
flat angles C4'-P-C4' energy: -120.123
flat angles P-C4'-P energy: -83.406
tors. eta vs tors. theta energy: -169.801
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: 2, replica: 2
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -1723.729984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1723.729984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.332141 (E_RNA)
where:
Base-Base interactions energy: -1196.705
where: short stacking energy: -515.974
Base-Backbone interact. energy: 1.013
local terms energy: -529.640673
where:
bonds (distance) C4'-P energy: -88.183
bonds (distance) P-C4' energy: -91.824
flat angles C4'-P-C4' energy: -109.422
flat angles P-C4'-P energy: -79.330
tors. eta vs tors. theta energy: -160.882
Dist. restrs. and SS energy: 1.602 (S_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: 496
Temperature: 1.000000
Total energy: -1652.918334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.918334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.000750 (E_RNA)
where:
Base-Base interactions energy: -1148.191
where: short stacking energy: -487.242
Base-Backbone interact. energy: -1.737
local terms energy: -504.072503
where:
bonds (distance) C4'-P energy: -90.220
bonds (distance) P-C4' energy: -88.274
flat angles C4'-P-C4' energy: -101.392
flat angles P-C4'-P energy: -71.818
tors. eta vs tors. theta energy: -152.370
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: 8
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -1509.951142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.951142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.469345 (E_RNA)
where:
Base-Base interactions energy: -1026.481
where: short stacking energy: -424.290
Base-Backbone interact. energy: -2.143
local terms energy: -482.845752
where:
bonds (distance) C4'-P energy: -94.546
bonds (distance) P-C4' energy: -84.899
flat angles C4'-P-C4' energy: -97.467
flat angles P-C4'-P energy: -78.491
tors. eta vs tors. theta energy: -127.443
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: 5, replica: 10
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -1386.694245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.694245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.575955 (E_RNA)
where:
Base-Base interactions energy: -933.139
where: short stacking energy: -403.385
Base-Backbone interact. energy: -1.638
local terms energy: -452.798832
where:
bonds (distance) C4'-P energy: -86.333
bonds (distance) P-C4' energy: -87.669
flat angles C4'-P-C4' energy: -107.080
flat angles P-C4'-P energy: -60.058
tors. eta vs tors. theta energy: -111.659
Dist. restrs. and SS energy: 0.882 (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: 5
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -1300.871979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.871979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.803949 (E_RNA)
where:
Base-Base interactions energy: -864.957
where: short stacking energy: -362.363
Base-Backbone interact. energy: -1.507
local terms energy: -435.340141
where:
bonds (distance) C4'-P energy: -76.044
bonds (distance) P-C4' energy: -87.077
flat angles C4'-P-C4' energy: -92.723
flat angles P-C4'-P energy: -64.828
tors. eta vs tors. theta energy: -114.667
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: 7, replica: 7
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -1219.931226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.931226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.948937 (E_RNA)
where:
Base-Base interactions energy: -820.808
where: short stacking energy: -362.895
Base-Backbone interact. energy: -0.603
local terms energy: -400.537696
where:
bonds (distance) C4'-P energy: -83.087
bonds (distance) P-C4' energy: -82.852
flat angles C4'-P-C4' energy: -88.433
flat angles P-C4'-P energy: -51.925
tors. eta vs tors. theta energy: -94.241
Dist. restrs. and SS energy: 2.018 (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: 6
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -1113.824509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.824509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.726245 (E_RNA)
where:
Base-Base interactions energy: -740.265
where: short stacking energy: -316.095
Base-Backbone interact. energy: -0.637
local terms energy: -373.823431
where:
bonds (distance) C4'-P energy: -74.259
bonds (distance) P-C4' energy: -79.775
flat angles C4'-P-C4' energy: -89.767
flat angles P-C4'-P energy: -51.743
tors. eta vs tors. theta energy: -78.279
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: 9, replica: 4
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -1079.173874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.173874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.745530 (E_RNA)
where:
Base-Base interactions energy: -720.253
where: short stacking energy: -295.030
Base-Backbone interact. energy: 0.741
local terms energy: -360.233471
where:
bonds (distance) C4'-P energy: -73.180
bonds (distance) P-C4' energy: -83.129
flat angles C4'-P-C4' energy: -86.601
flat angles P-C4'-P energy: -46.080
tors. eta vs tors. theta energy: -71.243
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: 10, replica: 1
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -1042.402376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.402376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.184310 (E_RNA)
where:
Base-Base interactions energy: -683.971
where: short stacking energy: -286.261
Base-Backbone interact. energy: -0.498
local terms energy: -359.714930
where:
bonds (distance) C4'-P energy: -81.968
bonds (distance) P-C4' energy: -76.957
flat angles C4'-P-C4' energy: -83.845
flat angles P-C4'-P energy: -47.730
tors. eta vs tors. theta energy: -69.214
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: 1, replica: 3
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -1764.101480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.101480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.605669 (E_RNA)
where:
Base-Base interactions energy: -1210.834
where: short stacking energy: -535.269
Base-Backbone interact. energy: -2.950
local terms energy: -551.821431
where:
bonds (distance) C4'-P energy: -105.895
bonds (distance) P-C4' energy: -89.729
flat angles C4'-P-C4' energy: -121.324
flat angles P-C4'-P energy: -68.073
tors. eta vs tors. theta energy: -166.800
Dist. restrs. and SS energy: 1.504 (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: 2
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -1747.518734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.518734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.825943 (E_RNA)
where:
Base-Base interactions energy: -1232.859
where: short stacking energy: -545.254
Base-Backbone interact. energy: -1.455
local terms energy: -514.511266
where:
bonds (distance) C4'-P energy: -84.828
bonds (distance) P-C4' energy: -99.885
flat angles C4'-P-C4' energy: -107.683
flat angles P-C4'-P energy: -62.851
tors. eta vs tors. theta energy: -159.265
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: 3, replica: 9
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -1661.502908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.502908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.639338 (E_RNA)
where:
Base-Base interactions energy: -1148.761
where: short stacking energy: -487.329
Base-Backbone interact. energy: -1.468
local terms energy: -513.410047
where:
bonds (distance) C4'-P energy: -92.224
bonds (distance) P-C4' energy: -93.416
flat angles C4'-P-C4' energy: -102.791
flat angles P-C4'-P energy: -70.530
tors. eta vs tors. theta energy: -154.449
Dist. restrs. and SS energy: 2.136 (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: 8
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -1522.931260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.931260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.897994 (E_RNA)
where:
Base-Base interactions energy: -1071.414
where: short stacking energy: -419.851
Base-Backbone interact. energy: -3.125
local terms energy: -449.358619
where:
bonds (distance) C4'-P energy: -81.371
bonds (distance) P-C4' energy: -91.379
flat angles C4'-P-C4' energy: -87.853
flat angles P-C4'-P energy: -58.680
tors. eta vs tors. theta energy: -130.076
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: 5, replica: 10
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -1364.286095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.286095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.958189 (E_RNA)
where:
Base-Base interactions energy: -925.624
where: short stacking energy: -383.934
Base-Backbone interact. energy: -1.431
local terms energy: -438.903226
where:
bonds (distance) C4'-P energy: -83.507
bonds (distance) P-C4' energy: -94.054
flat angles C4'-P-C4' energy: -90.827
flat angles P-C4'-P energy: -66.354
tors. eta vs tors. theta energy: -104.160
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: 6, replica: 5
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -1275.449918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.449918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.461022 (E_RNA)
where:
Base-Base interactions energy: -846.244
where: short stacking energy: -385.066
Base-Backbone interact. energy: 6.349
local terms energy: -436.566555
where:
bonds (distance) C4'-P energy: -96.841
bonds (distance) P-C4' energy: -86.500
flat angles C4'-P-C4' energy: -79.268
flat angles P-C4'-P energy: -67.941
tors. eta vs tors. theta energy: -106.017
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: 7, replica: 7
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -1191.012049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.012049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.174979 (E_RNA)
where:
Base-Base interactions energy: -791.960
where: short stacking energy: -343.283
Base-Backbone interact. energy: -1.086
local terms energy: -400.129469
where:
bonds (distance) C4'-P energy: -80.429
bonds (distance) P-C4' energy: -79.611
flat angles C4'-P-C4' energy: -93.678
flat angles P-C4'-P energy: -65.916
tors. eta vs tors. theta energy: -80.496
Dist. restrs. and SS energy: 2.163 (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: 6
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -1112.235407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.235407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.731742 (E_RNA)
where:
Base-Base interactions energy: -764.754
where: short stacking energy: -346.382
Base-Backbone interact. energy: 3.377
local terms energy: -351.354571
where:
bonds (distance) C4'-P energy: -65.402
bonds (distance) P-C4' energy: -79.667
flat angles C4'-P-C4' energy: -78.365
flat angles P-C4'-P energy: -48.289
tors. eta vs tors. theta energy: -79.631
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: 9, replica: 4
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -1055.122954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.122954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.132700 (E_RNA)
where:
Base-Base interactions energy: -659.202
where: short stacking energy: -301.620
Base-Backbone interact. energy: 0.508
local terms energy: -397.438640
where:
bonds (distance) C4'-P energy: -90.919
bonds (distance) P-C4' energy: -87.634
flat angles C4'-P-C4' energy: -89.121
flat angles P-C4'-P energy: -62.862
tors. eta vs tors. theta energy: -66.902
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: 10, replica: 1
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -1028.113093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.113093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.372421 (E_RNA)
where:
Base-Base interactions energy: -660.924
where: short stacking energy: -272.096
Base-Backbone interact. energy: -0.837
local terms energy: -368.610956
where:
bonds (distance) C4'-P energy: -81.035
bonds (distance) P-C4' energy: -83.052
flat angles C4'-P-C4' energy: -90.490
flat angles P-C4'-P energy: -56.281
tors. eta vs tors. theta energy: -57.753
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: 1, replica: 3
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -1755.171956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1755.171956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.235079 (E_RNA)
where:
Base-Base interactions energy: -1205.234
where: short stacking energy: -519.160
Base-Backbone interact. energy: -0.495
local terms energy: -550.505364
where:
bonds (distance) C4'-P energy: -101.867
bonds (distance) P-C4' energy: -95.469
flat angles C4'-P-C4' energy: -105.914
flat angles P-C4'-P energy: -77.429
tors. eta vs tors. theta energy: -169.827
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: 2, replica: 2
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -1721.424158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.424158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.248849 (E_RNA)
where:
Base-Base interactions energy: -1189.750
where: short stacking energy: -507.884
Base-Backbone interact. energy: 0.002
local terms energy: -532.501093
where:
bonds (distance) C4'-P energy: -88.890
bonds (distance) P-C4' energy: -96.613
flat angles C4'-P-C4' energy: -108.180
flat angles P-C4'-P energy: -77.635
tors. eta vs tors. theta energy: -161.182
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: 9
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -1648.577508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.577508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.488234 (E_RNA)
where:
Base-Base interactions energy: -1146.459
where: short stacking energy: -477.659
Base-Backbone interact. energy: -0.631
local terms energy: -502.398331
where:
bonds (distance) C4'-P energy: -86.936
bonds (distance) P-C4' energy: -81.932
flat angles C4'-P-C4' energy: -113.645
flat angles P-C4'-P energy: -72.219
tors. eta vs tors. theta energy: -147.666
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: 4, replica: 8
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -1534.363661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.363661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.680380 (E_RNA)
where:
Base-Base interactions energy: -1049.456
where: short stacking energy: -452.662
Base-Backbone interact. energy: -1.035
local terms energy: -485.189222
where:
bonds (distance) C4'-P energy: -74.807
bonds (distance) P-C4' energy: -94.548
flat angles C4'-P-C4' energy: -102.097
flat angles P-C4'-P energy: -76.073
tors. eta vs tors. theta energy: -137.664
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: 10
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -1370.517806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.517806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.033143 (E_RNA)
where:
Base-Base interactions energy: -914.789
where: short stacking energy: -385.270
Base-Backbone interact. energy: -1.276
local terms energy: -455.968113
where:
bonds (distance) C4'-P energy: -87.485
bonds (distance) P-C4' energy: -86.080
flat angles C4'-P-C4' energy: -101.438
flat angles P-C4'-P energy: -65.063
tors. eta vs tors. theta energy: -115.901
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: 5
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -1231.981690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.981690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.543629 (E_RNA)
where:
Base-Base interactions energy: -811.177
where: short stacking energy: -341.654
Base-Backbone interact. energy: 0.017
local terms energy: -422.383726
where:
bonds (distance) C4'-P energy: -81.647
bonds (distance) P-C4' energy: -89.239
flat angles C4'-P-C4' energy: -94.385
flat angles P-C4'-P energy: -51.635
tors. eta vs tors. theta energy: -105.478
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: 7, replica: 7
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -1237.836702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.836702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.086998 (E_RNA)
where:
Base-Base interactions energy: -816.139
where: short stacking energy: -335.257
Base-Backbone interact. energy: -1.362
local terms energy: -421.586205
where:
bonds (distance) C4'-P energy: -84.050
bonds (distance) P-C4' energy: -87.622
flat angles C4'-P-C4' energy: -99.645
flat angles P-C4'-P energy: -54.074
tors. eta vs tors. theta energy: -96.196
Dist. restrs. and SS energy: 1.250 (S_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: 498
Temperature: 1.250000
Total energy: -1095.511556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.511556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.457187 (E_RNA)
where:
Base-Base interactions energy: -729.186
where: short stacking energy: -314.426
Base-Backbone interact. energy: -1.542
local terms energy: -367.729465
where:
bonds (distance) C4'-P energy: -72.526
bonds (distance) P-C4' energy: -64.001
flat angles C4'-P-C4' energy: -94.837
flat angles P-C4'-P energy: -56.552
tors. eta vs tors. theta energy: -79.814
Dist. restrs. and SS energy: 2.946 (S_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: 498
Temperature: 1.300000
Total energy: -1090.790623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.790623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.345020 (E_RNA)
where:
Base-Base interactions energy: -703.452
where: short stacking energy: -294.347
Base-Backbone interact. energy: -0.451
local terms energy: -388.441780
where:
bonds (distance) C4'-P energy: -69.944
bonds (distance) P-C4' energy: -81.561
flat angles C4'-P-C4' energy: -89.184
flat angles P-C4'-P energy: -65.869
tors. eta vs tors. theta energy: -81.884
Dist. restrs. and SS energy: 1.554 (S_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: 498
Temperature: 1.350000
Total energy: -1044.340656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.340656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.376666 (E_RNA)
where:
Base-Base interactions energy: -685.927
where: short stacking energy: -296.731
Base-Backbone interact. energy: -0.667
local terms energy: -359.782754
where:
bonds (distance) C4'-P energy: -73.571
bonds (distance) P-C4' energy: -82.056
flat angles C4'-P-C4' energy: -76.823
flat angles P-C4'-P energy: -50.130
tors. eta vs tors. theta energy: -77.203
Dist. restrs. and SS energy: 2.036 (S_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: 499
Temperature: 0.900000
Total energy: -1771.749672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.749672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.922969 (E_RNA)
where:
Base-Base interactions energy: -1191.669
where: short stacking energy: -521.831
Base-Backbone interact. energy: -0.496
local terms energy: -580.757590
where:
bonds (distance) C4'-P energy: -101.444
bonds (distance) P-C4' energy: -111.850
flat angles C4'-P-C4' energy: -117.917
flat angles P-C4'-P energy: -77.796
tors. eta vs tors. theta energy: -171.751
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: 2, replica: 2
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -1727.867746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1727.867746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.579005 (E_RNA)
where:
Base-Base interactions energy: -1205.456
where: short stacking energy: -489.929
Base-Backbone interact. energy: -0.653
local terms energy: -522.470172
where:
bonds (distance) C4'-P energy: -91.280
bonds (distance) P-C4' energy: -91.048
flat angles C4'-P-C4' energy: -109.403
flat angles P-C4'-P energy: -71.656
tors. eta vs tors. theta energy: -159.084
Dist. restrs. and SS energy: 0.711 (S_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: 499
Temperature: 1.000000
Total energy: -1647.436461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.436461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.158365 (E_RNA)
where:
Base-Base interactions energy: -1142.955
where: short stacking energy: -474.709
Base-Backbone interact. energy: -0.489
local terms energy: -504.714368
where:
bonds (distance) C4'-P energy: -90.947
bonds (distance) P-C4' energy: -89.113
flat angles C4'-P-C4' energy: -108.150
flat angles P-C4'-P energy: -69.645
tors. eta vs tors. theta energy: -146.858
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: 8
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -1537.149274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.149274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.201853 (E_RNA)
where:
Base-Base interactions energy: -1057.054
where: short stacking energy: -440.694
Base-Backbone interact. energy: -1.633
local terms energy: -479.515296
where:
bonds (distance) C4'-P energy: -96.677
bonds (distance) P-C4' energy: -87.157
flat angles C4'-P-C4' energy: -98.771
flat angles P-C4'-P energy: -70.459
tors. eta vs tors. theta energy: -126.451
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: 5, replica: 10
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -1386.539359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.539359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.630552 (E_RNA)
where:
Base-Base interactions energy: -909.232
where: short stacking energy: -397.835
Base-Backbone interact. energy: -0.249
local terms energy: -478.148931
where:
bonds (distance) C4'-P energy: -106.165
bonds (distance) P-C4' energy: -88.905
flat angles C4'-P-C4' energy: -95.047
flat angles P-C4'-P energy: -63.796
tors. eta vs tors. theta energy: -124.237
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: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -1278.054747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.054747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.694284 (E_RNA)
where:
Base-Base interactions energy: -824.213
where: short stacking energy: -368.530
Base-Backbone interact. energy: -1.294
local terms energy: -453.187404
where:
bonds (distance) C4'-P energy: -91.332
bonds (distance) P-C4' energy: -91.260
flat angles C4'-P-C4' energy: -104.308
flat angles P-C4'-P energy: -63.650
tors. eta vs tors. theta energy: -102.637
Dist. restrs. and SS energy: 0.640 (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: 7
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -1241.891282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.891282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.517274 (E_RNA)
where:
Base-Base interactions energy: -815.243
where: short stacking energy: -326.295
Base-Backbone interact. energy: -0.769
local terms energy: -426.505927
where:
bonds (distance) C4'-P energy: -92.044
bonds (distance) P-C4' energy: -86.768
flat angles C4'-P-C4' energy: -94.238
flat angles P-C4'-P energy: -65.826
tors. eta vs tors. theta energy: -87.630
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: 8, replica: 4
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -1130.697787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.697787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.739716 (E_RNA)
where:
Base-Base interactions energy: -743.326
where: short stacking energy: -320.234
Base-Backbone interact. energy: 3.114
local terms energy: -391.527677
where:
bonds (distance) C4'-P energy: -79.380
bonds (distance) P-C4' energy: -82.110
flat angles C4'-P-C4' energy: -83.193
flat angles P-C4'-P energy: -58.029
tors. eta vs tors. theta energy: -88.816
Dist. restrs. and SS energy: 1.042 (S_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: 499
Temperature: 1.300000
Total energy: -1082.712420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.712420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.258691 (E_RNA)
where:
Base-Base interactions energy: -712.726
where: short stacking energy: -320.864
Base-Backbone interact. energy: 2.722
local terms energy: -374.254369
where:
bonds (distance) C4'-P energy: -73.829
bonds (distance) P-C4' energy: -64.784
flat angles C4'-P-C4' energy: -97.393
flat angles P-C4'-P energy: -54.857
tors. eta vs tors. theta energy: -83.391
Dist. restrs. and SS energy: 1.546 (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: 1
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -1061.380491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.380491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.284984 (E_RNA)
where:
Base-Base interactions energy: -713.407
where: short stacking energy: -290.098
Base-Backbone interact. energy: 0.600
local terms energy: -350.477846
where:
bonds (distance) C4'-P energy: -84.254
bonds (distance) P-C4' energy: -66.426
flat angles C4'-P-C4' energy: -73.536
flat angles P-C4'-P energy: -48.510
tors. eta vs tors. theta energy: -77.752
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: 1, replica: 3
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -1749.135801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.135801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.978853 (E_RNA)
where:
Base-Base interactions energy: -1198.917
where: short stacking energy: -527.046
Base-Backbone interact. energy: 1.019
local terms energy: -552.081184
where:
bonds (distance) C4'-P energy: -104.081
bonds (distance) P-C4' energy: -96.838
flat angles C4'-P-C4' energy: -108.363
flat angles P-C4'-P energy: -68.828
tors. eta vs tors. theta energy: -173.972
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: 2, replica: 2
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -1706.177743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.177743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.220023 (E_RNA)
where:
Base-Base interactions energy: -1177.001
where: short stacking energy: -483.829
Base-Backbone interact. energy: -1.897
local terms energy: -528.321380
where:
bonds (distance) C4'-P energy: -102.411
bonds (distance) P-C4' energy: -96.213
flat angles C4'-P-C4' energy: -105.997
flat angles P-C4'-P energy: -69.414
tors. eta vs tors. theta energy: -154.287
Dist. restrs. and SS energy: 1.042 (S_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: 500
Temperature: 1.000000
Total energy: -1619.333053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.333053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.891508 (E_RNA)
where:
Base-Base interactions energy: -1130.181
where: short stacking energy: -480.849
Base-Backbone interact. energy: -0.556
local terms energy: -490.154513
where:
bonds (distance) C4'-P energy: -80.177
bonds (distance) P-C4' energy: -94.704
flat angles C4'-P-C4' energy: -101.482
flat angles P-C4'-P energy: -66.045
tors. eta vs tors. theta energy: -147.747
Dist. restrs. and SS energy: 1.558 (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: 8
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -1544.848392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.848392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.273361 (E_RNA)
where:
Base-Base interactions energy: -1062.204
where: short stacking energy: -443.474
Base-Backbone interact. energy: -0.886
local terms energy: -484.182836
where:
bonds (distance) C4'-P energy: -86.860
bonds (distance) P-C4' energy: -81.211
flat angles C4'-P-C4' energy: -117.150
flat angles P-C4'-P energy: -68.280
tors. eta vs tors. theta energy: -130.682
Dist. restrs. and SS energy: 2.425 (S_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: 500
Temperature: 1.100000
Total energy: -1387.767397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.767397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.876963 (E_RNA)
where:
Base-Base interactions energy: -937.643
where: short stacking energy: -393.359
Base-Backbone interact. energy: -0.728
local terms energy: -450.505609
where:
bonds (distance) C4'-P energy: -88.954
bonds (distance) P-C4' energy: -93.403
flat angles C4'-P-C4' energy: -91.645
flat angles P-C4'-P energy: -76.793
tors. eta vs tors. theta energy: -99.711
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: 5
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -1263.955145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.955145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.921488 (E_RNA)
where:
Base-Base interactions energy: -836.207
where: short stacking energy: -355.766
Base-Backbone interact. energy: -1.253
local terms energy: -427.461297
where:
bonds (distance) C4'-P energy: -76.231
bonds (distance) P-C4' energy: -90.959
flat angles C4'-P-C4' energy: -102.291
flat angles P-C4'-P energy: -54.893
tors. eta vs tors. theta energy: -103.088
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: 7, replica: 7
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -1229.866277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.866277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.830015 (E_RNA)
where:
Base-Base interactions energy: -847.986
where: short stacking energy: -349.202
Base-Backbone interact. energy: -1.251
local terms energy: -382.593489
where:
bonds (distance) C4'-P energy: -72.773
bonds (distance) P-C4' energy: -93.629
flat angles C4'-P-C4' energy: -75.724
flat angles P-C4'-P energy: -56.646
tors. eta vs tors. theta energy: -83.821
Dist. restrs. and SS energy: 1.964 (S_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: 500
Temperature: 1.250000
Total energy: -1132.713359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.713359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.166506 (E_RNA)
where:
Base-Base interactions energy: -722.684
where: short stacking energy: -324.243
Base-Backbone interact. energy: 2.759
local terms energy: -414.240854
where:
bonds (distance) C4'-P energy: -82.897
bonds (distance) P-C4' energy: -93.727
flat angles C4'-P-C4' energy: -93.367
flat angles P-C4'-P energy: -55.783
tors. eta vs tors. theta energy: -88.468
Dist. restrs. and SS energy: 1.453 (S_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: 500
Temperature: 1.300000
Total energy: -1106.478117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.478117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.518092 (E_RNA)
where:
Base-Base interactions energy: -719.735
where: short stacking energy: -311.377
Base-Backbone interact. energy: -0.691
local terms energy: -388.092374
where:
bonds (distance) C4'-P energy: -87.092
bonds (distance) P-C4' energy: -66.471
flat angles C4'-P-C4' energy: -100.483
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -94.879
Dist. restrs. and SS energy: 2.040 (S_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: 500
Temperature: 1.350000
Total energy: -1012.024920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.024920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.874508 (E_RNA)
where:
Base-Base interactions energy: -631.805
where: short stacking energy: -267.043
Base-Backbone interact. energy: -0.927
local terms energy: -380.142540
where:
bonds (distance) C4'-P energy: -66.302
bonds (distance) P-C4' energy: -92.417
flat angles C4'-P-C4' energy: -86.120
flat angles P-C4'-P energy: -57.928
tors. eta vs tors. theta energy: -77.375
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: 1, replica: 3
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -1754.066143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.066143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1754.853792 (E_RNA)
where:
Base-Base interactions energy: -1197.186
where: short stacking energy: -523.749
Base-Backbone interact. energy: -1.254
local terms energy: -556.414581
where:
bonds (distance) C4'-P energy: -93.687
bonds (distance) P-C4' energy: -100.502
flat angles C4'-P-C4' energy: -115.763
flat angles P-C4'-P energy: -79.579
tors. eta vs tors. theta energy: -166.884
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: 2
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -1721.778611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.778611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.207539 (E_RNA)
where:
Base-Base interactions energy: -1178.209
where: short stacking energy: -494.505
Base-Backbone interact. energy: 1.107
local terms energy: -546.105474
where:
bonds (distance) C4'-P energy: -95.338
bonds (distance) P-C4' energy: -100.220
flat angles C4'-P-C4' energy: -112.823
flat angles P-C4'-P energy: -82.509
tors. eta vs tors. theta energy: -155.215
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: 3, replica: 9
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -1640.017977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.017977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.786848 (E_RNA)
where:
Base-Base interactions energy: -1131.541
where: short stacking energy: -463.066
Base-Backbone interact. energy: -1.501
local terms energy: -507.744120
where:
bonds (distance) C4'-P energy: -90.112
bonds (distance) P-C4' energy: -89.191
flat angles C4'-P-C4' energy: -115.962
flat angles P-C4'-P energy: -62.048
tors. eta vs tors. theta energy: -150.431
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: 4, replica: 8
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -1591.467768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.467768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.208703 (E_RNA)
where:
Base-Base interactions energy: -1102.957
where: short stacking energy: -480.325
Base-Backbone interact. energy: -2.503
local terms energy: -487.749361
where:
bonds (distance) C4'-P energy: -79.504
bonds (distance) P-C4' energy: -80.714
flat angles C4'-P-C4' energy: -103.335
flat angles P-C4'-P energy: -72.440
tors. eta vs tors. theta energy: -151.756
Dist. restrs. and SS energy: 1.741 (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: 10
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -1355.217461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.217461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.528079 (E_RNA)
where:
Base-Base interactions energy: -918.665
where: short stacking energy: -393.184
Base-Backbone interact. energy: -1.556
local terms energy: -436.306539
where:
bonds (distance) C4'-P energy: -75.416
bonds (distance) P-C4' energy: -91.032
flat angles C4'-P-C4' energy: -93.178
flat angles P-C4'-P energy: -73.485
tors. eta vs tors. theta energy: -103.196
Dist. restrs. and SS energy: 1.311 (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: 7
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -1306.609856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.609856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.034924 (E_RNA)
where:
Base-Base interactions energy: -877.130
where: short stacking energy: -382.063
Base-Backbone interact. energy: -2.345
local terms energy: -428.559994
where:
bonds (distance) C4'-P energy: -81.577
bonds (distance) P-C4' energy: -78.084
flat angles C4'-P-C4' energy: -94.835
flat angles P-C4'-P energy: -68.747
tors. eta vs tors. theta energy: -105.317
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: 5
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -1267.212676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.212676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.565189 (E_RNA)
where:
Base-Base interactions energy: -854.395
where: short stacking energy: -355.923
Base-Backbone interact. energy: -1.475
local terms energy: -413.695245
where:
bonds (distance) C4'-P energy: -84.709
bonds (distance) P-C4' energy: -82.904
flat angles C4'-P-C4' energy: -91.742
flat angles P-C4'-P energy: -56.699
tors. eta vs tors. theta energy: -97.642
Dist. restrs. and SS energy: 2.353 (S_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: 501
Temperature: 1.250000
Total energy: -1157.767968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.767968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.218767 (E_RNA)
where:
Base-Base interactions energy: -743.692
where: short stacking energy: -335.072
Base-Backbone interact. energy: -1.800
local terms energy: -414.726516
where:
bonds (distance) C4'-P energy: -72.650
bonds (distance) P-C4' energy: -90.006
flat angles C4'-P-C4' energy: -91.241
flat angles P-C4'-P energy: -61.608
tors. eta vs tors. theta energy: -99.221
Dist. restrs. and SS energy: 2.451 (S_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: 501
Temperature: 1.300000
Total energy: -1106.189221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.189221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.272835 (E_RNA)
where:
Base-Base interactions energy: -730.021
where: short stacking energy: -304.609
Base-Backbone interact. energy: -0.151
local terms energy: -378.100771
where:
bonds (distance) C4'-P energy: -70.922
bonds (distance) P-C4' energy: -85.462
flat angles C4'-P-C4' energy: -98.436
flat angles P-C4'-P energy: -46.922
tors. eta vs tors. theta energy: -76.359
Dist. restrs. and SS energy: 2.084 (S_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: 501
Temperature: 1.350000
Total energy: -1000.182078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.182078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.097456 (E_RNA)
where:
Base-Base interactions energy: -648.057
where: short stacking energy: -263.395
Base-Backbone interact. energy: -2.780
local terms energy: -351.259807
where:
bonds (distance) C4'-P energy: -85.250
bonds (distance) P-C4' energy: -72.159
flat angles C4'-P-C4' energy: -83.773
flat angles P-C4'-P energy: -50.396
tors. eta vs tors. theta energy: -59.681
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 3 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 84466875
moves confirmed later: 93242311
all moves confirmed: 177709186
percent of confirmed moves: 22.213648
current total energy: -1656.226540
recalc. total energy: -1656.226540
replica 2 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 100174676
moves confirmed later: 113843379
all moves confirmed: 214018055
percent of confirmed moves: 26.752257
current total energy: -1627.373415
recalc. total energy: -1627.373415
replica 9 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 76320580
moves confirmed later: 82344298
all moves confirmed: 158664878
percent of confirmed moves: 19.833110
current total energy: -1557.546368
recalc. total energy: -1557.546368
replica 8 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 71889752
moves confirmed later: 76550265
all moves confirmed: 148440017
percent of confirmed moves: 18.555002
current total energy: -1506.220061
recalc. total energy: -1506.220061
replica 10 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 83800467
moves confirmed later: 92230650
all moves confirmed: 176031117
percent of confirmed moves: 22.003890
current total energy: -1268.223215
recalc. total energy: -1268.223215
replica 7 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 115179409
moves confirmed later: 133900151
all moves confirmed: 249079560
percent of confirmed moves: 31.134945
current total energy: -1239.353804
recalc. total energy: -1239.353804
replica 5 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 113643344
moves confirmed later: 132251766
all moves confirmed: 245895110
percent of confirmed moves: 30.736889
current total energy: -1134.102577
recalc. total energy: -1134.102577
replica 4 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 102017879
moves confirmed later: 116294014
all moves confirmed: 218311893
percent of confirmed moves: 27.288987
current total energy: -1063.879956
recalc. total energy: -1063.879956
replica 6 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 112557359
moves confirmed later: 130223870
all moves confirmed: 242781229
percent of confirmed moves: 30.347654
current total energy: -892.455556
recalc. total energy: -892.455556
replica 1 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 110771798
moves confirmed later: 127847359
all moves confirmed: 238619157
percent of confirmed moves: 29.827395
current total energy: -956.561829
recalc. total energy: -956.561829
out arg RESULTS//1/ddd-0f045201_01
Time of doing 8000000 iterations: 31152.368 seconds